From 480325f3bfca2eea6c6fa4583fe4b8727487789f Mon Sep 17 00:00:00 2001 From: n0w0f Date: Thu, 24 Oct 2024 00:59:02 +0200 Subject: [PATCH 1/3] fix: simple hypothetical potetnial --- src/mattext/analysis/xtal2pot.py | 68 ++++++++++++++++++++++++++++++++ 1 file changed, 68 insertions(+) diff --git a/src/mattext/analysis/xtal2pot.py b/src/mattext/analysis/xtal2pot.py index 7e0ef75..afaf275 100644 --- a/src/mattext/analysis/xtal2pot.py +++ b/src/mattext/analysis/xtal2pot.py @@ -113,6 +113,64 @@ def lennard_jones(r: float, epsilon: float = 1, sigma: float = 1) -> float: return 4.0 * epsilon * ((sigma / r) ** 12 - (sigma / r) ** 6) +@register("rasp_potential", _GEOMETRY_POTENTIALS) +def rasp_geometric_potential(x_coords, y_coords, z_coords): + """ + RASP-compatible geometric potential using only attention-like operations. + + """ + def kqv(k, q, v, pred): + # Simulates attention-like mechanism + s = len(k) + A = np.zeros((s, s), dtype=bool) + for i in range(s): + for j in range(i + 1): # Causal attention (like transformers) + A[i, j] = pred(k[j], q[i]) + out = np.dot(A, v) + norm = np.dot(A, np.ones(len(A))) + return np.divide(out, norm, out=np.zeros_like(v), where=(norm != 0)) + + def get_pair_energy(x1, x2, y1, y2, z1, z2): + distance_potential = { + # bin: energy value + 0: 8, # very close - highly repulsive + 1: 4, # repulsive + 2: -2, # attractive (equilibrium) + 3: -1, # weakly attractive + 4: 0, # negligible interaction + 5: 0 + } + # Manhattan distance - using only addition and comparison + dx = abs(x2 - x1) + dy = abs(y2 - y1) + dz = abs(z2 - z1) + dist = dx + dy + dz + return distance_potential.get(dist, 0) + + # Compute pairwise energies using attention-like operation + energies = kqv( + k=x_coords, # Key sequence + q=x_coords, # Query sequence + v=np.ones_like(x_coords), # Value sequence + pred=lambda k, q: get_pair_energy( + x_coords[k], x_coords[q], + y_coords[k], y_coords[q], + z_coords[k], z_coords[q] + ) > 0 + ) + + # Aggregate using max-like attention + final_energy = kqv( + k=energies, + q=np.full_like(energies, max(energies)), + v=energies, + pred=lambda k, q: k > q / 2 + ) + + return final_energy[0] + + + def geometry_potential( struct, interaction_order: int = 2, potential: callable = lennard_jones ) -> float: @@ -129,6 +187,16 @@ def geometry_potential( Returns: float: Potential energy of the structure """ + def to_int_coords(coords): + return (coords * 9).astype(np.int8) + + if potential == rasp_geometric_potential: + fractional_coords = struct.frac_coords + x_coords = to_int_coords(fractional_coords[:, 0]) + y_coords = to_int_coords(fractional_coords[:, 1]) + z_coords = to_int_coords(fractional_coords[:, 2]) + return potential(x_coords, y_coords, z_coords) + coords = struct.cart_coords potential_energy = 0 kd_tree = KDTree(coords) From eeaaef13c3160442ebe4c27172c45dfb6394f67e Mon Sep 17 00:00:00 2001 From: n0w0f Date: Sun, 27 Oct 2024 13:04:57 +0100 Subject: [PATCH 2/3] fix: max -> aggregate, normed --- src/mattext/analysis/xtal2pot.py | 128 ++++++++++++++++++------------- 1 file changed, 74 insertions(+), 54 deletions(-) diff --git a/src/mattext/analysis/xtal2pot.py b/src/mattext/analysis/xtal2pot.py index afaf275..98f1ea1 100644 --- a/src/mattext/analysis/xtal2pot.py +++ b/src/mattext/analysis/xtal2pot.py @@ -2,6 +2,7 @@ import operator from itertools import combinations from math import sqrt +from typing import Callable import numpy as np import pandas as pd @@ -114,81 +115,96 @@ def lennard_jones(r: float, epsilon: float = 1, sigma: float = 1) -> float: @register("rasp_potential", _GEOMETRY_POTENTIALS) -def rasp_geometric_potential(x_coords, y_coords, z_coords): +def rasp_geometric_potential( + x_coords: np.ndarray, y_coords: np.ndarray, z_coords: np.ndarray +) -> float: """ RASP-compatible geometric potential using only attention-like operations. - + Robust version that handles array indexing safely. """ - def kqv(k, q, v, pred): - # Simulates attention-like mechanism + + def kqv(k: np.ndarray, q: np.ndarray, v: np.ndarray, pred) -> np.ndarray: + """ + Simulates attention-like mechanism with safe indexing. + Now passes indices instead of values to pred function. + """ s = len(k) A = np.zeros((s, s), dtype=bool) + + # Pass indices to pred instead of values for i in range(s): - for j in range(i + 1): # Causal attention (like transformers) - A[i, j] = pred(k[j], q[i]) + for j in range(s): + A[i, j] = pred(j, i) # passing indices instead of values + + # return np.dot(A, v) out = np.dot(A, v) norm = np.dot(A, np.ones(len(A))) return np.divide(out, norm, out=np.zeros_like(v), where=(norm != 0)) - def get_pair_energy(x1, x2, y1, y2, z1, z2): + def get_pair_energy(idx1: int, idx2: int) -> float: + """ + Compute pairwise energy using array indices instead of direct values. + """ distance_potential = { - # bin: energy value - 0: 8, # very close - highly repulsive - 1: 4, # repulsive - 2: -2, # attractive (equilibrium) - 3: -1, # weakly attractive - 4: 0, # negligible interaction - 5: 0 - } - # Manhattan distance - using only addition and comparison - dx = abs(x2 - x1) - dy = abs(y2 - y1) - dz = abs(z2 - z1) + 1: 3.0, # very close - highly repulsive + 2: 2.0, # repulsive + 3: -4.0, # attractive (equilibrium) + 4: -3.0, # weakly attractive + 5: -2.0, # negligible interaction + 6: -2.0, # no interaction + 7: -1.0, + 8: 0.0, + 9: 0.0, + 10: 0.0, + 11: 0.0, + } + + # Safely compute distances using indices + dx = abs(x_coords[idx1] - x_coords[idx2]) + dy = abs(y_coords[idx1] - y_coords[idx2]) + dz = abs(z_coords[idx1] - z_coords[idx2]) + dist = dx + dy + dz - return distance_potential.get(dist, 0) + return distance_potential.get(min(dist, 8), 0.0) + + # Ensure inputs are numpy arrays and properly shaped + x_coords = np.asarray(x_coords, dtype=np.int32) + y_coords = np.asarray(y_coords, dtype=np.int32) + z_coords = np.asarray(z_coords, dtype=np.int32) + + if len(x_coords) == 0: + return 0.0 - # Compute pairwise energies using attention-like operation + # First attention operation - compute pairwise energies + # Now passing indices to get_pair_energy through the pred function energies = kqv( - k=x_coords, # Key sequence - q=x_coords, # Query sequence - v=np.ones_like(x_coords), # Value sequence - pred=lambda k, q: get_pair_energy( - x_coords[k], x_coords[q], - y_coords[k], y_coords[q], - z_coords[k], z_coords[q] - ) > 0 + k=np.arange(len(x_coords)), # use indices instead of coordinates + q=np.arange(len(x_coords)), + v=np.ones(len(x_coords), dtype=float), + pred=lambda idx_k, idx_q: get_pair_energy( + idx_k, idx_q + ), # clip between -10 and 10, ) - # Aggregate using max-like attention - final_energy = kqv( - k=energies, - q=np.full_like(energies, max(energies)), + if len(energies) == 0: + return 0.0 + total_energy = kqv( + k=np.arange(len(x_coords)), + q=np.ones(len(x_coords)), # Query all positions v=energies, - pred=lambda k, q: k > q / 2 + pred=lambda k, q: True, # Include all interactions ) - - return final_energy[0] - + return float(total_energy[0]) def geometry_potential( - struct, interaction_order: int = 2, potential: callable = lennard_jones + struct: Structure, interaction_order: int = 2, potential: Callable = lennard_jones ) -> float: - """Calculate the potential energy of a structure based on its geometry - - Args: - struct (Structure): pymatgen Structure object - interaction_order (int, optional): Interaction order. - Interaction order 2 mean that the nearest neighbor interactions are considered. - Interaction order 3 means that the nearest and next-nearest neighbor interactions are considered. - Defaults to 2. - potential (callable, optional): Potential function to use. Defaults to lennard_jones. + """Calculate the potential energy of a structure based on its geometry.""" - Returns: - float: Potential energy of the structure - """ - def to_int_coords(coords): - return (coords * 9).astype(np.int8) + def to_int_coords(coords: np.ndarray) -> np.ndarray: + """Safely convert coordinates to integer representation.""" + return np.clip((coords * 9).astype(np.int32), -127, 127) if potential == rasp_geometric_potential: fractional_coords = struct.frac_coords @@ -197,12 +213,16 @@ def to_int_coords(coords): z_coords = to_int_coords(fractional_coords[:, 2]) return potential(x_coords, y_coords, z_coords) + # Original implementation for other potentials coords = struct.cart_coords - potential_energy = 0 + potential_energy = 0.0 kd_tree = KDTree(coords) + for i in range(len(coords)): coord = coords[i] - dist, ind = kd_tree.query(coord.reshape(1, -1), k=interaction_order) + dist, ind = kd_tree.query( + coord.reshape(1, -1), k=min(interaction_order, len(coords)) + ) for dist_ in dist[0]: if dist_ > 0: From c04a683f0748946ee52828ec7e986973fd098b7b Mon Sep 17 00:00:00 2001 From: n0w0f Date: Tue, 26 Nov 2024 11:11:09 +0100 Subject: [PATCH 3/3] chore: new updates on rasp --- .DS_Store | Bin 0 -> 6148 bytes notebooks/hypothetical_potential.ipynb | 266528 +++++++++++++++ notebooks/linear_potential_dev.ipynb | 2117 +- .../gvrh-test-filtered_processed.json | 1 + .../perovskites-test-filtered_processed.json | 1 + src/.DS_Store | Bin 0 -> 6148 bytes 6 files changed, 268626 insertions(+), 21 deletions(-) create mode 100644 .DS_Store create mode 100644 notebooks/hypothetical_potential.ipynb create mode 100644 notebooks/processed_data/gvrh-test-filtered_processed.json create mode 100644 notebooks/processed_data/perovskites-test-filtered_processed.json create mode 100644 src/.DS_Store diff --git a/.DS_Store b/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..c7d54d3a777e250c369940acfeb26e4cb158d4ca GIT binary patch literal 6148 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load_dataset\n", + "\n", + "import fire\n", + "from pymatgen.core import Structure\n", + "from mattext.analysis.xtal2pot import Xtal2Pot" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [], + "source": [ + "linearpotential = Xtal2Pot(\n", + " geometry_potential=\"rasp_potential\"\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "dataset = load_dataset(\"n0w0f/MatText\", \"gvrh-test-filtered\")" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [], + "source": [ + "s =dataset['fold_0']['cif_p1'][2]\n", + "structure = Structure.from_str(str(s), \"cif\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Structure Summary\n", + "Lattice\n", + " abc : 5.33 5.33 6.15\n", + " angles : 115.69 115.69 89.94000000000001\n", + " volume : 138.07382302411696\n", + " A : 4.803143866407869 0.0 -2.3105646492986214\n", + " B : -1.1053092351955849 4.674236033407266 -2.3105646492986214\n", + " C : 0.0 0.0 6.15\n", + " pbc : True True True\n", + "PeriodicSite: Cu0 (Cu) (0.0, 0.0, 0.0) [0.0, 0.0, 0.0]\n", + "PeriodicSite: Cu1 (Cu) (0.3718, 3.506, 0.7644) [0.25, 0.75, 0.5]\n", + "PeriodicSite: B2 (B) (1.849, 2.337, -2.311) [0.5, 0.5, 0.0]\n", + "PeriodicSite: B3 (B) (3.326, 1.169, 0.7644) [0.75, 0.25, 0.5]\n", + "PeriodicSite: Se4 (Se) (3.025, 4.067, -2.39) [0.83, 0.87, 0.25]\n", + "PeriodicSite: Se5 (Se) (1.597, 1.776, -0.311) [0.42, 0.38, 0.25]\n", + "PeriodicSite: Se6 (Se) (2.838, 0.7946, 2.764) [0.63, 0.17, 0.75]\n", + "PeriodicSite: Se7 (Se) (-0.0647, 2.711, 2.995) [0.12, 0.58, 0.75]" + ] + }, + "execution_count": 15, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "structure" + ] + }, + { + "cell_type": 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RFFlSUhK76qqrlGW7d+9mANjbb7/d5vOvqqpi9913H+vfv78S2vM8z+644w6v8L29J/Pz5s3zuz9/4XVTgiCwsrIyVlpayk455RQ2e/Zs5b5Zs2axmJgYrxPn5u68805mtVrZ8ePHfY6/2WxmN9xwQytHg7G//vWvbNCgQa2u0zy8li+KvvvuO6/1nE4ni4iIYBdffLGybNq0aUytVvt8XPbNN99kANjmzZtb3XdZWRnTaDReobTc6qT5iXbz8PqUU05h55xzjs9x+emnnxgA9vHHHzPGGCsuLmYA2LJlyxhjjN13331sypQp7PXXX2dJSUmMMU/7EZ7n/b6RcP/99zMArK6urtXnQgghhJCeQcUaVKzRVFvFGp988onXa2Ts2LFs165dXuu0FV5XVlYyAH4LHZoSBIElJib6FGEsW7bMp2CjeXhdW1vLbDYbu/HGG70eW1xczKxWq9fyk08+mV122WXK16eddhq79NJLGQC2b98+xhhj//d//+fTJo8xxoqKihgA9sILL7T6XAghpK+itiGE9JDx48djxowZXremE5jI+vXr5/V1ZGQkACgf0cvJyQFjDI8++ihiY2O9bgsXLgQAn4/FNZ845/DhwwB8J89Rq9VeH1kEAJ7nMWfOHHz55Zeor68HAKxYsQJ6vR6XXnppm8/barVi0aJFyM/PR35+Pt59910MGTIES5YswVNPPdXm41vibzKglkiShFdeeQWDBw+GTqdDTEwMYmNjsWvXLlRXVyvr5ebmYsiQIVCrW57L9uDBg6iurkZcXJzP8bfb7X4/ktgca2cLFfn7NWTIEK/lWq0WAwcOVO6XJSUl+UzKedJJJwGAz8cgm4uOjsbMmTPxxRdfoKGhAYDnI5VqtRqXXXZZq489ePAgfvjhB5/jIn9kVD428fHxGDx4sNIiZMOGDZg6dSr+8pe/oKioCIcOHcLGjRshSRKmTp3qsx/5+MkfkyWEEEJIaFi6dCnWrFnjdfv+++991rv88suVc1wAyt/7Q4cOAfC0wFi3bh0uu+wy1NbWerXcmzlzJg4ePIjCwkKvbd54441QqVTK13/88QfKy8tx4403ep3bzZkzx2vfADBjxgwkJSVhxYoVyrI9e/Zg165duOqqq1p9zgaDAVu2bMF9990HwNN64vrrr0diYiLmz58Pp9PZ6uNbc/HFFyM2NjagdXU6HXjec3kviiLKy8thNpsxZMgQ7NixQ1nv888/R0xMDObPn++zDfncatWqVbBarTjrrLO8Wh6OGTMGZrMZP//8c6tjKS8v9znGTZ1++ulYs2YNVq1ahVtuuQUajQZ1dXUBPU+Z2WwGANTW1ra6nkqlwhVXXIHNmzd7nQevXLkS8fHxOPPMM1t87Jo1a1BVVYUrr7zS6zioVCpMmDDB6zhMnTpVObetra1FZmYmbrrpJsTExHid89psNowYMcJrP/KxKisrC/wAEEJIH9JyQkMICYqmJ91NyYGdJEkAgHvvvRczZ870u27zUNpgMHRqTHPnzsWLL76IL7/8EldeeSVWrlyJ8847D1artV3b6d+/P6677jpceOGFGDhwIFasWIGnn34aAJT+fc01770sa89zevbZZ/Hoo4/iuuuuw1NPPYWoqCjwPI+7775bOZ6BkiQJcXFxXhc3TbV1gREdHR1Qr8Bguuqqq/DNN9/gm2++wfnnn4/PP/8cZ599dpvPTZIknHXWWfjnP//p9345QAeAKVOmYO3atXA4HNi+fTsee+wxjBgxAjabDRs2bMC+fftgNpv99gavrKyE0Wjs9OuaEEIIIV1r/PjxGDt2bJvrtadY49FHH/W7jePHjyM5OVn5uiuKNd58803U19fDaDR2qFhj0aJFOHz4MNauXYt//etfWLJkCaxWq3K+217tLdZ49dVX8cYbbyAvL8/rHDo6Olr5f3uLNfzpbLFGfHw84uPjAQCXXHIJnn32WZx11lk4ePAgEhIS2tw24OlVDgAWi6XNdefMmYNXXnkFK1euxEMPPYSjR49iw4YNuPPOO1u89gI8xwEAzjjjDL/3N+1nPnXqVCxbtgw5OTnIzc0Fx3GYNGmSEmrfeOON2LBhAyZPnqy8ySCjwgxCCGkdhdeEhJmBAwcCADQaTcCToDQnT6SYk5PjVf0tCALy8/NxyimneK0/YsQIjB49GitWrEBKSgoKCgrw+uuvd/AZeC5Q0tPTvSZBjIyMVKptmmpeVdwR//3vf3H66afj3Xff9VpeVVWFmJgY5ev09HRs2bIFbrcbGo3G77bS09Px008/YfLkyR0KT4cOHYoVK1aguro64PBf/n5lZ2cr338AcLlcyMvL83kdFBUVoa6uzqv6+sCBAwDgc7Hmz/nnnw+LxYKVK1dCo9GgsrKy1Yk5Zenp6bDb7QG9LqdOnYr3338fn376KURRREZGBniex5QpU5TwOiMjw+8FRV5ens8kjoQQQggJH1Ss4a2vF2tccsklePjhh/HVV1/h5ptvDugx8nVE89eBP2PGjMHQoUPxySef4KGHHgpo4nngxOvwo48+8huqN30DYMqUKQCAX3/9FYcOHcJpp50Gk8mEqVOn4rXXXoPdbseff/6JZ555xmc78rFqel1CCCHkBGobQkiYiYuLw/Tp0/HWW2/h2LFjPveXlpa2uY2xY8ciOjoab7/9NgRBUJavWLGixRPNq6++Gj/++CMWL16M6Oho/PWvf21zP5mZmX4//nb48GFkZWV5tcFIT0/H/v37vcafmZmJjRs3trmftqhUKp8LhVWrVvl83PTiiy9GWVkZlixZ4rMN+fGXXXYZRFH02/JEEIQ2Z0mfNGkSGGPYvn17wOOfMWMGtFotXnvtNa/n8e6776K6uhqzZs3yGcdbb72lfO1yufDWW28hNjYWY8aMaXN/BoMBF154Ib777ju8+eabMJlMuOCCC9p83GWXXYbNmzdj9erVPvdVVVV5vdbkjwe/8MILOOWUU5QLw6lTp2Lt2rX4448//LYMAYAdO3YgIyOjzfEQQgghJDw1L9bwd2ur4rZpsUZTcrFGc02LNTZs2ICCggJcffXVHX4OcrFG0/P1yMhIv+eKXV2sccUVV+Dss8/GjBkzfPaXnp6O7OxsuN3uFreVnp6O8vJyTJ482e+xP/XUU1sdy9ChQ1FZWenVnq81DocDAAJeH/AEygBafHOjuTlz5iitYFauXInBgwdj3LhxrT4mPT0dgOf6y99xmD59urJuv3790K9fP2zYsEFpiQcAf/nLX5Cfn49Vq1ZBFEX85S9/8dlPXl4eAFBxBiGEtIDCa0J6yPfff4+PP/7Y5+av2rgtS5cuBWMMI0eOxIMPPoi3334bTz/9NGbNmhVQ1atWq8Xjjz+Obdu24YwzzsCSJUtw77334h//+AfS09P9fmTt73//OwDgiy++wGWXXdZiZXJTa9asQf/+/XHllVfi1VdfxbvvvouHH34YEydOhNPpxOOPP66se91118HtdmPmzJlYunQpFi5ciLPPPhsnn3xy4AemBeeddx7Wr1+PefPm4e2338add96JW265xauKGfBU3EyfPh0LFizAlVdeiTfeeAMvvvgiZs6cia+//hoAMG3aNNx888147rnncO6552Lx4sVYunQp7r77bvTv3x8//fRTq2OZMmUKoqOj21yvqdjYWDz44IP44YcfcM4552Dp0qW48847MX/+fIwbN86nF2NSUhJeeOEF3HnnnViyZAnOPPNM7Ny5E88880xA3zfA0zrE6XRi9erVmD17tk8PbX/uu+8+nHbaaTjvvPNw4403YtmyZXjppZdw7bXXIiUlxeviadCgQUhISEB2drZXSC2f4LtcLr/h9fbt21FRURFQmE4IIYSQ8ETFGu0XDsUaZWVlfivP33nnHQAIqOUM4OlX/c4772DSpEmt9qxuSq6yfuyxx7Bz586APlU4c+ZMRERE4Nlnn/Ub9jd/HU6dOhXr1q3D1q1blfPYUaNGwWKx4Pnnn4fBYPBbSLJ9+3alzQghhBBf1DaEkB7y2GOP+V3+/vvv+4SobRk+fDj++OMPPPHEE1i+fDnKy8sRFxeH0aNHt7if5u644w4wxvDSSy/h3nvvxamnnoqvv/4ad955J/R6vc/68fHxOPvss/Hdd98FXIVy8cUXo7a2Fj/++CPWrVuHiooKREZGYvz48fjHP/7h1bJk2LBh+PDDD/HYY49hwYIFGD58OD766COsXLkS69evD2h/LXnooYdQV1eHlStX4rPPPsNpp52Gb7/9Fg888IDXeiqVCt999x2eeeYZrFy5Ep9//jmio6MxZcoUjBw5Ullv2bJlGDNmDN566y089NBDSu/Eq666CpMnT251LFqtFnPmzMGqVavw7LPPBvwcHn/8ccTGxmLJkiW45557EBUVhZtuugnPPvusTyAdGRmJDz74APPnz8fbb7+N+Ph4LFmyBDfeeGPA+zvjjDOQmJiIY8eOBXRyDwBGoxG//PILnn32WaxatQoffvghIiIicNJJJ+GJJ57w+djt1KlTsWrVKuVjloDnY51GoxGCIGDChAk++1i1ahX69evXYu9BQgghhATP999/j/379/ssz8jIaPf57tKlS5VzsBtvvBEDBw5ESUkJNm/ejKNHjyIzM7PVx8vFGvPnz8cZZ5yByy67DPn5+Vi+fHmrxRr//Oc/8cUXX+DWW28NuFhj4cKFOP/88zFx4kSYzWYcOnQI7733nt9ijZdffhkzZ87E9ddfj+PHj2PZsmU4+eSTUVNT067j09x5552HJ598EvPmzUNGRgZ2796NFStW+C3W+PDDD7FgwQIlZK2rq8NPP/2E2267DRdccIFXscbOnTtx9tlnQ6PR4ODBg1i1ahVeffVVXHLJJS2OpWmxRtNzto8//hjLli3D7NmzMXDgQNTW1mL16tVYs2YN/va3v/k9v/vvf/8Ls9kMl8uFwsJCrF69Ghs3bsSpp56KVatWBXx8BgwYgIyMDHz11VcAEND5bUREBN58801cffXVOO2003DFFVcgNjYWBQUF+PbbbzF58mSvNwGmTp2KFStWgOM45fxWpVIhIyMDq1evxvTp06HVan32s2bNGkyePNmrNzkhhJAmGCGENBJFkUVFRbEbbrjB7/2zZ89m6enpPTyq3ic3N5dpNBr2008/dfm2p02bxk4++eQu324oaGhoYAkJCWzx4sXBHgohhBBCmnj//fcZgBZv77//PmOMsby8PAaAvfjiiz7bAMAWLlzotSw3N5fNnTuXJSQkMI1Gw5KTk9l5553H/vvf//rse9u2bX7H9tprr7H+/fsznU7Hxo8fzzZu3MjGjBnDzjnnHL/rn3vuuQwA27RpU0DP/dChQ+yxxx5jEydOZHFxcUytVrPY2Fg2a9Ystm7dOp/1P/74YzZw4ECm1WrZqFGj2OrVq9k111zD+vfvr6zT2nFizHOsbr/9dq9lDQ0N7B//+AdLTExkBoOBTZ48mW3evJlNmzaNTZs2zWvd+vp69vDDD7MBAwYwjUbDEhIS2CWXXMJyc3O91vv3v//NxowZwwwGA7NYLGzkyJHsn//8JysqKmrzuNx5551s0KBBXsu2bdvGLr30UtavXz+m0+mYyWRip512Gnv55ZeZ2+32WnfhwoVeryG9Xs9SUlLYeeedx9577z3W0NDQ5hiaW7p0KQPAxo8f7/d++bWUl5fntfznn39mM2fOZFarlen1epaens6uvfZa9scff3itt3fvXgaADRs2zGv5008/zQCwRx991GefVVVVTKvVsnfeeafdz4cQQvoKjrFWpgEmhPRaDQ0N0Ol0XlUny5cvx7x58/Dxxx/7VCMcO3YM/fv3x8MPP4yFCxf29HB7nVtvvRU5OTlYs2ZNl253+vTpKCsr85oMs7dYtmwZnn32WRw8eBA6nS7YwyGEEEJIGJIkCbGxsbjooovw9ttv+9x/4YUXYvfu3T69skn7HDp0CEOHDsX3338fcGuPvmjx4sVYtGgRcnNzOz3pKCGE9FYUXhPSR61fvx733HMPLr30UkRHR2PHjh149913MWzYMGzfvl35SFteXh42btyId955B9u2bUNubq7f2bZJaOjN4TUhhBBCSHtQsUZwdVexRm/hdruRnp6OBx54ALfddluwh0MIISGLel4T0kelpaUhNTUVr732GioqKhAVFYW5c+fi+eef9+rF9ssvv2DevHno168fPvjgAwquCSGEEEJIWPj999/9FmuMGDECl156qbJe02INjUaDm2++OYij7j3efPPNYA8hpGk0GhQUFAR7GIQQEvKo8poQQgghhJAg+/XXX/Hiiy9i+/btOHbsGL744gvMnj271cesX78eCxYswN69e5GamopHHnkE1157bY+Ml5BwkJ+fjzvvvBNbt25VijXOPfdcPP/884iLi1PWk6ux+/Xrh5deeqnVyQgJIYQQ0rMovCaEEEIIISTIvv/+e2zcuBFjxozBRRdd1GZ4nZeXhxEjRuCWW27BDTfcgLVr1+Luu+/Gt99+i5kzZ/bcwAkhhBBCCOlGFF4TQgghhBASQjiOazO8vv/++/Htt996zXFwxRVXoKqqCj/88EMPjJIQQgghhJDuRz2v2yBJEoqKimCxWLwm+iCEEEJI+GKMoba2FklJSeB5Xlne0NAAl8vVrfvWarXQ6/Xdug/S+23evBkzZszwWjZz5kzcfffdLT7G6XTC6XQqX0uShIqKCkRHR9N5LiGEEEJImGrp2qa3oPC6DUVFRUhNTQ32MAghhBDSDY4cOYKUlBQAnuA60WBGFcRu3WdCQgLy8vIowCadUlxcjPj4eK9l8fHxqKmpgcPhgMFg8HnMc889hyeeeKKnhkgIIYQQQnpQ02ub3oTC6zZYLBYAQMGORYiw+F4EENIiUQDqagHGAF4FmCwAz4M5HMCBbMDtBhMlMEf3VvgRErZ4DpxB66kGNBqBk4aAU6tb/NkipD1qah3od9o/lb/zAOByuVAFEa9hAAzonteUAxLuLM6Dy+Wi8Jr0uAcffBALFixQvq6urqYiDUIIIaSXqampCfYQSA+rqalBamqq17VNb0LhdRvkj1BGWAwUXpPAiQJgdwAmHaBSAaaIE8H10TxAwwERNkilFYBRG+zR9klMkABBCmxlDQ9OReFoUHAAH2EEBAEozAeGDgOnNgAWA2CvaQyw3crPGCHt5a9VgonjYeRU3bI/ngGg2UZIF0hISEBJSYnXspKSEkRERPitugYAnU4HnU7XE8MjhBBCSJBEREQEewgkSHprGzi60iekq4nCiVCteXC9LwtwuwGDERg2LNgj7bOkaifE/BqIR+2B3fJrwBxCsIfdN0kMGDYcUKuBujpg/z4wQQBUasAcAXAcIIpAXQ0gBfhmBCFhaOnSpUhLS4Ner8eECROwdevWVtdftWoVhg4dCr1ej5EjR+K7777zup8xhsceewyJiYkwGAyYMWMGDh486LXOM888g4yMDBiNRthsNr/7KSgowKxZs2A0GhEXF4f77rsPgkC/L3vCpEmTsHbtWq9la9aswaRJk4I0IkIIIYQQQroehdeEdKV2BNecRhPs0fZJUrUTUqnD84WKA9Rt3HgOYIBYZKcAO0g4o5ECbNKjeL57b+312WefYcGCBVi4cCF27NiBU089FTNnzsTx48f9rr9p0yZceeWVuP766/Hnn39i9uzZmD17Nvbs2aOss2jRIrz22mtYtmwZtmzZApPJhJkzZ6KhoUFZx+Vy4dJLL8Wtt97qdz+iKGLWrFlwuVzYtGkTPvjgAyxfvhyPPfZY+58kgd1ux86dO7Fz504AQF5eHnbu3ImCggIAnpYfc+fOVda/5ZZbcOjQIfzzn//E/v378cYbb+A///kP7rnnnmAMnxBCCCGEkG7BMcbow6utqKmpgdVqRdXB16ltCGldB4Jrce364I65j2kaXHNWLfgYQ5sfq2ESg3SszhNcc4AqyQzOQB2XepLqzOkAAFZf7/lZEgTAZGpsIaJu8WePkNbU1DpgGzwf1dXVykcr5b/576vSu61tSD0TMU/M9dpvWyZMmIBx48ZhyZIlAABJkpCamor58+fjgQce8Fn/8ssvR11dHb755htl2cSJEzFq1CgsW7YMjDEkJSXhH//4B+69914Ant7H8fHxWL58Oa644gqv7S1fvhx33303qqqqvJZ///33OO+881BUVKRMHLhs2TLcf//9KC0thVZLbbHaY/369Tj99NN9ll9zzTVYvnw5rr32WuTn52P9+vVej7nnnnuQlZWFlJQUPProo7j22msD3mdNTQ19tJgQQgghJMzJ1zHtucYIJ5TAENIVqOI65HUkuAYAjufAJ5qUAFssslOAHSSc0Qg2bLjnZ0quwJYDbHOE52dQrsBuIcAWJR5ukX4G+wKNyg0V37FKfJ73fOiiO/AMgBj4+i6XC9u3b8eDDz54Yhs8jxkzZmDz5s1+H7N582avSfkAYObMmfjyyy8BeCp6i4uLMWPGDOV+q9WKCRMmYPPmzT7hdUs2b96MkSNHKsG1vJ9bb70Ve/fuxejRowN9mgTA9OnT0VpNyfLly/0+5s8//+zGURFCCCGEEBJclL4Q0lkUXIe8jgbXMgqwQ0dHA2zGgOLaeFQ3xAAcD6B3TmRBZAxgEqz6MiRYShCK85Y0nwW+pYn0ysrKIIqiV0AMAPHx8di/f7/fbRcXF/tdv7i4WLlfXtbSOoFoaT9N90EIIYQQQgghnUHJCyGdQcF1yGspuJYaBEgNgfWw5k0a8BoVBdghoiMBdnFtPKpdiYiNj4JRr+21szATD8YY6htcKC3VALVAYkRJux7f7ZXXAFJTU72WL1y4EI8//nj37JQQQgghhBBCwhSlLoR0FAXXIa+l4Lohvxq1f5QAAXb85zQ8rFOSoYkxUIAdItoTYIsGG6obYhAbH4XoSHOwh056iMHg6bdcWuJGnLm0wy1EusuRI0e8+tH5q7oGgJiYGKhUKpSUeAfwJSUlSEhI8PuYhISEVteX/y0pKUFiYqLXOqNGjQr4OSQkJGDr1q0++2m6D0IIIYQQQgjpDEpcCOmIAIJrJkpgpRVA6cZgj7ZPah5cH1+d7/k/z4FX8+A4rtXeojKO48DcEirXFUB0i57AmwOsQ6KgtekpwO4BrU5synPgDFpwdXVgW7cC48f7BNhuuxPgeBj1NHlcX2PUawHO0+dcxTsDfhzPdWPldeO/ERERAU2motVqMWbMGKxduxazZ88G4Jmwce3atbjjjjv8PmbSpElYu3Yt7r77bmXZmjVrMGnSJADAgAEDkJCQgLVr1yphdU1NDbZs2YJbb7014OcyadIkPPPMMzh+/Dji4uKU/URERGD48OEBb4cQQgghhBBCWkJpCyHtFWhw7XAFe6R9lr+Ka8A7uJZECZIQWCUmr+HB8zxUGpUSYFdnVyBuej+qwA42iXl+1gxacCq+hQpsCZAYuE72uWaMoby8AnZ7HcxmE6Kjo6j9SIjzfH/C/3u0YMECXHPNNRg7dizGjx+PxYsXo66uDvPmzQMAzJ07F8nJyXjuuecAAHfddRemTZuGl156CbNmzcKnn36KP/74A//+978BeI7L3XffjaeffhqDBw/GgAED8OijjyIpKUkJyAGgoKAAFRUVKCgogCiK2LlzJwBg0KBBMJvNOPvsszF8+HBcffXVWLRoEYqLi/HII4/g9ttvb7GSnBBCCCGEEELag5IWQtojwFYhrLQi2CPts1pqFdLR4BoAJLcEaOATYFMLkRDRNMD210KkWoBnAj8RYJp2Z5lVVdX44KPPsGTpO8g9lK8sTx+YhjtuvwHXXH05bDZrlz4lElw90fO6PS6//HKUlpbiscceQ3FxMUaNGoUffvhBmRyxoKAAPM8r62dkZGDlypV45JFH8NBDD2Hw4MH48ssvMWLECGWdf/7zn6irq8NNN92EqqoqTJkyBT/88AP0er2yzmOPPYYPPvhA+Xr06NEAgJ9//hnTp0+HSqXCN998g1tvvRWTJk2CyWTCNddcgyeffLL9T5IQQgghhBBC/OBYIJ+b78NqampgtVpRdfB1RFgMwR4OCaZ29LiWfqVWIcHQWo/rmq3FHQqum5IrsBljEN0iEucMB5OYEmCDAwXYwcRz4CNMgCAAJhPQGGA3ONXIrxqCtP7J0Os0AK8KOMBe/eM6XHL5daiv97yumv7JlKuujUYD/vvZe5h59hld/pRacvqM2Tj11BFY/NLT3baPx59chK++/h5//vFzt+2juzU0uJF/uBBptmzoNd5tQ2pqHbANno/q6mqlfYf8N/8TYzqMnKpbxlTPRFxZn+u1X0KCpaamhl6HhBBCCCFhTr6O6a3XGHzbqxBCaHLG0Nfq5IzbSjodXAOeCmxJksBxHFQaFdxlDk9Fd6LJE1gzQCyye4Js0vMkBgwbDqjVJyZxFARPWN2kKhWSGNBknat/XIfzLpgDh6MBjDGfHunyMoejAeddMAerf1zXpU9n3vXzwWvjfG45OYfw+X/ex1OPP9Cl++uMc2ZdBrU+Adv++NPnPl4bhy+/+i4Io+o4nu/eGyGEEEIIIYSQwNAlFCFtoeA65LUVXAPodHCt7KtJgF29oZAC7BDDGY2+AbYoAuCAppW0bQTYVVXVuOTy68AYgyS1/rqRJAmMMVxy+XWoqqrumifS6JyZZ6CoYLfXbcCA/oiKioTFYu7SfXVUQcFRbNq8Dbffdj3eW74y2MMhhBBCCCGEENKLUHhNSGsouA55gQTX+nRrlwTXyj4bA2wmSBRghyCfAPtQrqdqmoOnClvWSoD9wUefob7e0WZwrWxKklBf78CHH/+n80+gCZ1Wi4SEeK+bSqXC6TNm4+5/PAIA2L//IEzW/lj5yefK4/6z6isYI/ohKysbgCeMv+HmexCXNAzW6IE48+yLkJm5x2tfzy96DQkpwxERNQDX33Q3Ghq822y05P0PPsF5556NW2+6Fp9+9gUcDody34DBYwAAF116LXhtnPI1ALz51vsYNHQcdKZkDD15Ej5qdux4bRzeevsD/G32HJis/TF85GRs/n0bcnIO4fQZs2G2pWHyX85Fbm5eO45oYKjymhBCCCGEEEJCA11CEdISCq5DXqDBtXl0XNfv2y1BE2ugADtEeQXYDgcguD1BdQABNmMMS5a+06H9vr7kbZ/2It1t6NDBePGFhbj9zvtRUHAUR48W4dY77sPzzz6K4cOHAAAuu/J6lB4vw3f/+wR//P4TRo8eiRnnXIKKikoAnrD7iadexDNPPYxtm9cgMSEeb771fpv7Zoxh+YefYs7fL8HQoYMxKH0A/vv5/5T7t25aDQB4753XUFSwW/n6iy+/xd0LHsGCu2/F7j9/xU03zsV1N96Fn9f/5rX9p599GVfPuQx/bluHoUMGYc7cW3HL7ffhgX/eiW2bfwRjDPPvfrBLjiMhhBBCCCGEkNBD4TUh/lBwHfLaE1zLE+t1NeuUZAqwQ5gSYKtUnn7YroaAAuzy8grkHspvdwjNGEPuoXwlEO4K33y3BpbINOV22RXX+13vtluuw5TJE3D1tbdh3g3zMW7sKMy//QYAwG8bf8fWbX/iP5++g7FjRmHw4IH41wtPwGaLwH//zxM0v/r6W7hu3t9x/bw5GDJkEJ5+8kEMHzakzfH9tPYX1Nc7MPPs0wEAc/5+iVfrkNjYGACAzRqBhIR45euXXnkD18y9Arfdch1OOikdC+6+FRfNnoWXXnnDa/vXzr0Sl116AU46KR3/vG8+8vML8PcrL8bMs8/AsGEn4c47bsL6Xza186i2jevGqmuOzrwIIYQQQgghJGB0CUVIcxRch7xQCK4BgFPzFGCHOM5oBNIHeQJriQENjjYDbLu9rlP7rK21d+rxTZ0+fTL+3LZOub36yrMtrvvuvxdj1+4s7PhzN95/53XltZ+5ay/s9jrEJAzxCsLz8gqQm5sPANi3/yAmjDvNa3sTJ45tc3zvL/8El116AdRqNQDgyssvxMZNW9ts5bFv/0FMnjTOa1lGxnjs23/Aa9kpI4cr/4+PiwUAjBwx7MSy+Fg0NDSgpqa2zbESQgghhBBCCAk/6mAPgJCQEkBwzUQJrLQCKN0Y7NH2Sc2D6+Or8z3/5znwah4cx0ESJdizymHPKu/WsRz7OEv5P6/hwQtA5boCiG5RCUitQ6KgtekhFtmhSjJ7Am3SbcS1632WSdpIIK2xiliSPH2wTaYTAbYkNt4nArwKZrOpU2PoyokUTUYjBg0aGNC6mbv2oq6uHjzP41hxCRIT4wF4wvjExHj8vOYLn8fYbNYOj62iohJffPUd3G43lr21XFkuiiLeW/4JnnnqoQ5vW6bRnPh5kcN4jdp3WaC9yQPFc93Xm5rv2qESQgghhBBCSK9GldeEyAINrh2uYI+0z/JXcQ34BtddOTljwGNrnMSR4zioNCpPMMqA6uwKqsAOFVJjaTWHViuwo6OikD4wrd1V+xzHIX1gGqKiIrtqxAGrqKjEvBvuxEMP3I1r5l6Oq+beqkyceNroU1BcfBxqtRqDBg30usXERAMAhg0djC3bdnhtc8uWP1rd54pPPkdKSiJ2/vGzV3X4vxY9gQ8++hSi6HlTQKPRKP+XDRs6GBs3b/NatmnT1oBalRBCCCGEEEII6TsovCYECLhVCAXXwdNSq5BQCK6VMbYQYFMLkRDB2IkAW5JaDLA5JuGO227o0C7m33Fjt7aqacmtt9+H1JRkPPLQArz84pMQRRH33v84AGDGmdMwaeJYXHjJNfhxzc/Izy/Aps1b8fCjz+KP7TsBAHfecRPeX/4J3v/gExw4kIuFT7yAvVnZre7zvfdX4OIL/4YRI4Z53a6fNwdlZRX4YfU6AEBa/1Ss/XkDiotLUFlZBQC4d8Ht+ODDT/HmW+/j4MFDeHnxm/i/L7/FP+65rbsOUbt0V79r+UYIIYQQQgghJDB0CUVIO3pck+Borcd1qATXMn8BNvXADiFygM1xrQbY18y5BEajAXyASSPP8zAaDZh71WXdM+5WfPjRZ/juh5/w4ftLoVarYTKZ8NEHb+Cddz/G9z+sBcdx+PbrTzB16iRcd+NdGHLyJFx51c0oKDii9JG+/LLZeOShBbj/wScxduIMFBQcxS03XdviPrfvyETmrr24+KLzfO6zWiNw5hlT8d77KwAA/1r0BH5a+wv6DRyN08afCQCYfcG5WPzy03jplTcwYtRU/PvtD/He269i+rTJXX+ACCGEEEIIIYSELY4xxoI9iFBWU1MDq9WKqoOvI8JiCPZwSFdr5+SM/vrpku4VyOSMoRJcN8VrePA8D8YYIs/oB02MAUxikI7VeYJrDtQDu4c0aCNRkHYpBiQnQK9tDKjNJqChwfOzz/OA3qBUyss9sFev+RnnXXg1GGOt9lTmeb4xIF6Js886vfufEAlYQ4Mb+YcLkWbLhl7j9LqvptYB2+D5qK6uRkREhGdZ49/8r2PTYWraTqYL1Ukizi/N9dovIcFSU1NDr0NCCCGEkDAnX8f01msMqrwmfVc7g2vS88I1uAa8K7CrNxyFu8xBFdihhOcBvb7VCuyZZ52Ob774CAaD3tOiplk7EHmZwaCn4JoQQgghhBBCCOkGFF6TvomC65AXSHCtT7eGZHAtkwNsJjAKsENRgAH2kZwdeOVfT2PggP5eDx84oD9eeelpHM3fRcF1LyO/MdFdN0IIIYQQQgghgaHPq5O+h4LrkBdocG0eHQd7Vnkwh9omyS1Bl2KCu9SB6g1HYZ2aAk2MAXyiSWkhIhbZqYVIsMgBdkPDiQBbbiHCqwBJhM1mxZ23XYf5t9+AispK1NbaYbGYERUVSUEkIYQQQgghhBDSjajymvQtFFyHvPYE1+ESHFqnJEMTa6AK7FAVQAU2AHBMQnRUFNLS+iE6OipsXn+k/Xi+e2+EEEIIIYQQQgJDl1Ck76DgOuT1xuAaADg1TwF2qAswwIYkepYTQgghhBBCCCGk29Fn1EnfEEBwzUQJrLQCKN0Y7NH2Sc2D6+Or8z3/5znwah4cx0ESJdizykO+VUhzxz7OUv7Pa3jwAo/KdQUQ3aISkFqHREFr01MLkW7AMQYwBok1SZ1raltYmQP4xgC7rg4wmbxaiADw/MurPMtJSPN8zxnAte8dh+6skKaqAUIIIYQQQggJHKUjpPcLNLh2uII90j7LX8U14Btch/LkjIGS3BKgAXieh0qjUgLs6uwKxE3vRz2wu4HGXQPeXYei8lrERZqhUfGt585ygA14Qm6t3hNUMwCsMcCGG+AowA5VDAxut4jjZVXg4YJW5Q72kAghhBBCCCGEdAAlI6R3C7BVCCutCPZI+6yWWoX0xuBa1lKATZM4dg8eEvof/QrFMRkodPQLPHSWW9PwHKDWNLaqYZ6qbM8KjSE3Jdihx1NxbVRXIyGqGDxVXhNCCCGEEEJIWKJUhPRe7ehxTa1CgqO1Hte9NbiW+Quw5R7YFGB3PY1Qh5TiNRBVBoi8DiyQnukcB95sAEQRMBiAgengVI3tQ+rs8LzjoAIMJpqFLwSpeAFqXkQYtccnhBBCCCGEENIMJSKkd6LJGUNeW5Mz9ubgWtY8wHaXOaCJMVCA3U04AGrRAbXoCPgx/GnjgH37gNoqIKcGGDoMnE4NqNUnfse46pXfMaR3oMprQgghhBBCCAkNdA1Feh8KrkNeW8E1gF4fXMsktwRJksBxHKo3FMJd5lAqsDmDGmCAWGQHcwjBHmqfxBlNnk9nqNWeCRz37wMTBEClBswRntYiogjU1TRpJ0IIIYQQQgghhJCuQOE16V0ouA55gQTX+nRrnwiuZXKAzQSJAuwQRAF23yNXXnfXjRBCCCGEEEJIYOgSivQeFFyHvECDa/PouGAOMygktwRNrIEC7BBFATYhhBBCCCGEENLzKLwmvQMF1yGvPcE110dnWLNOSaYAO4RRgN13cN1Ydc3RmRchhBBCCCGEBIwuoUj4o+A65FFwHRhOzVOAHeIowCaEEEL6DsYYBEFAXV0dnE4nBEEAYyzYwyKEEEL6FHWwB0BIpwQQXDNRAiutAEo3Bnu0fVLz4Pr46nzP/3kOvJoHx3GQRAn2rHLYs8qDONLgO/ZxlvJ/XsODF4DKdQUQ3SLAAHCAdUgUtDY9xCI7VElmT6BNuo24dr3/O3gOnEELrq4ObOtWYPx4cOrGANtecyLAbvydRMILz3Xft42nzIMQQsICYwxutxtutxsNDQ3gOA4cx4HneWg0GqhUKqjVavA836eLLwghhJDuRlfUJHwFGlw7XMEeaZ/lr+Ia8A2u+9LkjIGSJ3HkOA4qjQrgADCgOruCKrBDgcTAHC4wxsCpeKrAJoQQQnoRURSVSmuO46BWq5WgmjGGhoYG1NXVoaamBjU1Naivr4fL5YIoilSZTQghhHQxCq9JeAqwVQgF18HTUqsQCq4D11KATS1EQkSTAJtaiPQu3dXvWr4RQggJTXK1tcvl+fvetKparrpWqVTQaDQ+YbbdbkdNTQ1qa2spzCaEEEK6EF1CkfDTjh7XJDha63FNwXX7+AuwqQd2CGkMsKkHNiGEEBLeJEmCy+WCIHjOqeQ2IS1pKcyWJInCbEIIIaQLUXhNwgtNzhjy2pqckYLr9mseYNMkjiFGYjSJYy/Dc917I4QQEjoYYxBFUQmX5VC6vX2sWwuznU4n7HY7amtrKcwmhBBC2onCaxI+KLgOeW0F1wAouO6gpgF29YZCCrBDDGc0UYBNCCGEhJnW2oR0VtMwW+6ZzXGc0k+7rq6OwmxCCCEkAH0qvH7++efBcRzuvvvuYA+FtBcF1yEvkOBan26l4LoT5ACbCRIF2CGIAuzeg3peE0JI79e0TUhr1dbl5eXIycnB8ePH4Xa7O7w/eR9ykK1SqZQwW54Asra2Fna7HQ6HA26323PeR2E2IYSQPq7PXEJt27YNb731Fk455ZRgD4W0FwXXIS/Q4No8Oi6Yw+wVJLcETayBAuwQRQE2IYQQEtoYYxAEQal0bim0liQJBw4cwM6dO+F2u5GXl4cNGzZg69atOHjwIMrKypT+2B3RNMzWaDRKmC0IAhwOh9Izm8JsQgghfZ062APoCXa7HXPmzMHbb7+Np59+OtjDIe1BwXXIa09w3VUfw+zrrFOSUf1bIdylDlRvKIR1ajI0MQbwiSZIx+rAHALEIjtUSWZPoE16FGc0gQ0bBuzbdyLAHjoMnLoxwLbXnAiwG3+nkdDSnRXSPGUOhBASNHKbEFEUAaDF4NrhcCAzMxOCIGDChAnQarXgeR4ulwuVlZWorKxETk4O6uvrYbFYEBkZicjISFitVqjVHTv3kieI5Bv/ADHGlKDd7XYr98s9tVUqFVQqlbI+IYQQ0lv1iVTj9ttvx6xZszBjxgwKr8MJBdchj4Lr4ODUPAXYIY4CbEIIISS0iKKoVC+31tu6uLgYe/bsQWJiIoYOHQqO4+ByuQAAWq0W8fHxiI+PBwA4nU4lzM7OzobT6fQJs1UqVYfG21aYDcCnDQmF2YQQQnqjXp9ofPrpp9ixYwe2bdsW0PpOpxNOp1P5uqampruGRlpDwXXIo+A6uCjADn0UYIcvqrwmhJDeQw58BUFodVJGURSxf/9+HDt2DCNGjEBCQgIAT/uQluh0OiQkJCjrOhwOVFVVobKyEvv27YPL5YLVaoXNZlPC7I6Gyy2F2VVVVdi7dy/GjRtHYTYhhJBeqVenGUeOHMFdd92FNWvWQK/XB/SY5557Dk888UQ3j4y0KoDgmokSWGkFULox2KPtk/wF18Ur9nl6L6s9FwSSKMGeVQ57VnmQR9v7HPs4y+trXsODF4DKdQUQ3SLAAHBA3PR+FGD3EHHt+pbv5DlwBi04CrAJIYSQHiVJEgRBaLNNiN1ux86dO6FSqZCRkQGj0dih/RkMBhgMBiQmJoIxBofDgcrKSlRVVaGoqAiCIMBqtSqV2RaLpdNhtkqlgiAIUKvVkCQJbrdbqczmOI7CbEIIIWGvVycZ27dvx/Hjx3Haaacpy0RRxK+//oolS5bA6XT6fIzrwQcfxIIFC5Sva2pqkJqa2mNj7vMCrLhmpRXBHmmf1VLFdfPgWhJoMrqeIrklQOO5IFNpVEqATRXYIUJiYA4XQAF22OB5DjzfPZ8Y4Rl9EoUQQrobY0wJchljStDrb73CwkLs27cP/fr1w+DBg7ss3OU4DkajEUajEcnJyWCMob6+XmkzcuTIEUiS5BNmd+QTi/JzbHpt2/QYtBRmq9Vq+oQkIYSQkNerU4wzzzwTu3fv9lo2b948DB06FPfff7/f/mM6nQ46na6nhkiaakerEKq4Do7WWoVQcB1c/gJsjucowA4VjQE2F2GiFiKEEEJIN2o+KWNLwbXb7cbevXtRUVGB0aNHIyYmplvHxXEcTCYTTCYTUlJSwBhDXV2dEmYfPnwYAGCz2ZQ2I2azucPhcmthtsvlUlqQNJ8AksJsQgghoaZXJxgWiwUjRozwWmYymRAdHe2znAQZ9bgOeW31uKbgOviaB9juMgf1wA4lEvO8+UY9sEMep+LAqbrn4p0DhQKEENJd5HBWFMVWJ2Wsrq7Gzp07YTQaMXny5KAUL3EcB7PZDLPZjNTUVDDGUFtbq/TMzsvLA8dxSlW2zWaDyWTyeU6Bhs2BhtnN24xQmE0IISTYKL0gwUfBdcgLZHJGCq5DQ9MAmyZxDD00iSMhhBDS9RhjEEURgiBAkqQWg2vGGPLz85GTk4P09HQMGDAgoHC2JwJcjuMQERGBiIgI9OvXD5Ikoba2FpWVlSgtLUVOTg5UKpUSZkdGRsJgMHRqf3KYzZhnNmFJkuByueB0OinMJoQQEjL6XHKxfv36YA+BNEXBdcgLJLjWp1vDamJGl0NEVbETksACWl+t4xGZqINKEx5BohJgC6AAOwRRgB36ON7Tx79btk09rwkhpEs1bxPSUnDtdDqxe/du1NXVYdy4cbDZbO3aB9AzIbaM53lYrVZYrVakpaVBkiTU1NSgsrISJSUlOHjwINRqNSwWCyRJgsPh6HCYLT8vCrMJIYSEIkotSPBQcB3yAg2uzaPjwia8djlEVBY1gLWjSFxwSqgobEBUsj6sAmxdignuUgcF2CHIE2AP9/yuowA79HDdF15Doot8QgjpKpIkoaioCAaDwW9LDVl5eTl27dqFyMhIZGRkQBOG1xY8zyv9sAcMGABRFFFTU4OSkhIwxvD7779Dp9Mp/bIjIyOh1+s7tK/Wwmyn0wmXy6WMicJsQggh3Y0SCxIcFFyHvPYE1+Fykto0uNYaeFjjdWir/awkAlXHGiC6WdgF2NYpyaj+rZAC7BDFGY0UYBNCCCEdILcJcbvdyMnJQVpaGsxms896kiQhJycHhw8fxtChQ5GSkhI2561tkVuIaLVaFBcXY+rUqUq/7MLCQuzfvx96vV7plx0ZGdnh3t5Nw2yVSgXGmHJrHmbLkz+q1epW+44TQgghgaIrYdLzKLgOeX0huLYleUJolbr1m0bHNwbWnBJgi+7w6O3NqXlYpyRDE2sAEyRUbyiEu8wBjufAJ5o8gTUDxCI7mEMI9nD7JM5oBIYNB9TqEwG2IACqxgCb404E2FJ4vO56A3nCxu66dcTSpUuRlpYGvV6PCRMmYOvWra2uv2rVKgwdOhR6vR4jR47Ed99953U/YwyPPfYYEhMTYTAYMGPGDBw8eNBrnYqKCsyZMwcRERGw2Wy4/vrrYbfbvdZZvXo1Jk6cCIvFgtjYWFx88cXIz8/v0HMkhJBAyJMMut1uAJ5gVa4MbsrhcGDr1q04fvw4Jk6ciNTU1LA5b22PpsFydHQ0Bg0ahLFjx2Lq1KkYPHgwVCoVCgoKsHHjRvz+++/Izs7G8ePHlcC5o/vkeR4qlUoJq3meB2MMDQ0NqKurQ01NDWpqalBfXw+XywVRFP1+nwghhJC2UHhNehYF1yGvrwTXfDtaAqg0vSnAPkoBdoihAJu05bPPPsOCBQuwcOFC7NixA6eeeipmzpyJ48eP+11/06ZNuPLKK3H99dfjzz//xOzZszF79mzs2bNHWWfRokV47bXXsGzZMmzZsgUmkwkzZ85EQ0ODss6cOXOwd+9erFmzBt988w1+/fVX3HTTTcr9eXl5uOCCC3DGGWdg586dWL16NcrKynDRRRd138EghPRZcrW1HITKAaocmjZVXFyMjRs3wmKxYNKkSbBYLEEadfCo1WrExMRg8ODBGD9+PKZOnYr09HRwHIe8vDz89ttv2Lp1Kw4cOIDS0lLlzYCOaB5my1XXcphtt9spzCaEENJhHKO/GK2qqamB1WpF1cHXEWHp+GzOBAEF10yUwBwdrwIgneMvuC5esc8TdKo9H/uTRAmSED4BWtPgur6eoeiY5yXYEWo1kJwMaDUcXG6G5MHGsGkhAgC85sQFnugWAQaAA+Km9/ME1xyohUgw8Rw4g9bzppDJBMgtRFr43Uk6p6bWAdvg+aiurkZERIRnWePf/J2ThsOiVnXLfmsFEaM2Z3ntty0TJkzAuHHjsGTJEgCeqsPU1FTMnz8fDzzwgM/6l19+Oerq6vDNN98oyyZOnIhRo0Zh2bJlYIwhKSkJ//jHP3DvvfcCAKqrqxEfH4/ly5fjiiuuwL59+zB8+HBs27YNY8eOBQD88MMPOPfcc3H06FEkJSXhv//9L6688ko4nU7wja/J//3vf7jgggvgdDrDsqdsX1NTUxPw65CQYGKMQRAECILnjXaO45Qiim3btiExMREpKSkQRRH79+/HsWPHMGLECCQkJHTJvuUJC0OxcKO+vh5btmzB6aef3q7HuVwupc1IZWUl6uvrYbFYlDYjNpsNanXXnBM2bTMiNb4Rz3Gc0l5E7plNbUYIIaRj5OuY9lxjhBO6+iU9I8CKawqug6elimsKrk8QBKCwEHC5GbQaLqwqsAHPJI6SJHkuFjQqT79vBqrADhUSA3O4PFVIVIFNGrlcLmzfvh0zZsxQlvE8jxkzZmDz5s1+H7N582av9QFg5syZyvp5eXkoLi72WsdqtWLChAnKOps3b4bNZlOCawCYMWMGeJ7Hli1bAABjxowBz/N4//33IYoiqqur8dFHH2HGjBkUXBNCuowkSXC5XEpw3Tzg5DgOkiTBbrdj8+bNqKmpQUZGRpcE10330dtotVrExcVhyJAhmDhxIiZPnozU1FS43W4cPHgQGzZswB9//IHc3FxUVFRAFMUO76ulymxJkrB582YUFhaitrYWtbW1VJlNCCHEB5XXke7XjlYhKN0Y7NH2Sa21CukNwbXWwCMnV+xUcC2TA+zkZAYtEHaTOEpuCdB4LvxUGhVEt6i0EKFJHENAY4DNRZhoEscg6kxv6ja3zTzbramp8Vqu0+n8TqRVVlYGURQRHx/vtTw+Ph779+/3u4/i4mK/6xcXFyv3y8taWycuLs7rfrVajaioKGWdAQMG4Mcff8Rll12Gm2++GaIoYtKkST79tQkhpCPkNiGCIECSpFarcisrK5GdnY1+/fph8ODByqdBSOB0Oh0SEhKU0L+hoUGpyt63bx9cLhciIiIQGRmJyMhIREREQKXq2KeUmlaxC4IAlUoFjuMgiiJEUVQq3Xmep8psQgghVHlNuhn1uA55bfW47g3BtS1J3yXBtUwOsMOxBzbgW4FNPbBDjMSoB3YfkJqaCqvVqtyee+65YA+p3YqLi3HjjTfimmuuwbZt2/DLL79Aq9XikksuoWo5QkinMMaUSRkZYy2GloIgwG634/jx4xg9ejSGDBnS54Lr7gpz9Xo9EhMTMXz4cGRkZGDChAlITEyEw+HA3r17sWHDBuzYsQN5eXmoqqpS2oF0hL+gWg6znU4n6urqUFtbC7vdDofDAZfLBUmS6G8NIYT0EVRWR7oPBdchL5DJGXtDcN2eyRkDJQhAVLK+MbhmYV2BXb3hKKxTU6CJMVAFdojgjEawYcM9vyupArvH8TzXLb835G0DwJEjR7z60fmrugaAmJgYqFQqlJSUeC0vKSlp8SPxCQkJra4v/1tSUoLExESvdUaNGqWs03xCSEEQUFFRoTx+6dKlsFqtWLRokbLOxx9/jNTUVGzZsgUTJ070fxAIIaQVcpuQtqqtq6ursXPnTkiShLS0NMTExPTwSPsOjuNgNBphNBqRlJQExhjq6+tRWVmJqqoqHD16FKIowmazKZXZZrM5oDcS/AXQcmW2/Hi5X7YgCHC73cr9zXtmh2pfckIIIZ1DV7uke1BwHfICCa716VYKrluh0vCNgXV4V2AzgaF6w1GqwA4xnNFIFdi9WEREhNetpfBaq9VizJgxWLt2rbJMkiSsXbsWkyZN8vuYSZMmea0PAGvWrFHWHzBgABISErzWqampwZYtW5R1Jk2ahKqqKmzfvl1ZZ926dZAkCRMmTADgmSSseTAhf4S8MxV4hJC+SQ4nnU5nq8E1Ywx5eXnYunUrUlNTERUV1eH2Fb1FT1cgcxwHk8mElJQUjBgxAlOmTMHYsWMRHR2tvKmwYcMGZGZmoqCgALW1ta2Osa3AuWlltkajUYJqQRDgcDhgt9tRU1MDu92OhoYGuN1u+jtECCG9CJXTka5HwXXICzS4No+Ogz2rPJhDDVhPB9cyOcAO5wpsXYoJ7lIHVWCHIKrADg6O90xW213bbq8FCxbgmmuuwdixYzF+/HgsXrwYdXV1mDdvHgBg7ty5SE5OVlqP3HXXXZg2bRpeeuklzJo1C59++in++OMP/Pvf//aMgeNw99134+mnn8bgwYMxYMAAPProo0hKSsLs2bMBAMOGDcM555yDG2+8EcuWLYPb7cYdd9yBK664AklJSQCAWbNm4ZVXXsGTTz6JK6+8ErW1tXjooYfQv39/jB49uguOFiGkr5DbhMiTArYUXDudTuzevRt1dXUYN24cbDYbdu3aRe0jgozjOJjNZpjNZqSmpoIxBrvdrvTMzsvLA8dxXpXZJpOpw1XSgVZmN63KlntmE0IICT+URJCuRcF1yGtPcB0uH7sLVnAtC/cA2zolGdW/FVKAHaIowCaXX345SktL8dhjj6G4uBijRo3CDz/8oEy4WFBQ4HVBnpGRgZUrV+KRRx7BQw89hMGDB+PLL7/EiBEjlHX++c9/oq6uDjfddBOqqqowZcoU/PDDD9Dr9co6K1aswB133IEzzzwTPM/j4osvxmuvvabcf8YZZ2DlypVYtGgRFi1aBKPRiEmTJuGHH36AwWDogSNDCOkNRFFUKmVbaxNSXl6OXbt2ITIyEhkZGdA0XktwHNetVbaSJKG0tBQmkwlGozHkzo9DbTyAZ0wWiwUWiwX9+vWDJElKmF1eXo7c3FyoVCpERkZCEAQ0NDQgIiKiy8Nst9sNl8sFAD49tSnMJoSQ8MExepu6VTU1NbBarag6+DoiLHQh1qouCK7Ftet7dsx9TEeC62MfZwVtvIEINLje8L29y/c99a9mr69Ft6QE2CoNFzYBduJVw8EESQmwOTWnBNhMYkqADQ4UYPcQ1ZnTfZax+nrP71JBAEwmQA6wW/jdS1pXU+uAbfB8VFdXK72n5b/5e888BRZ193wEvVYQcfLaXV77JSRYampq6HVIgkaulBUET3uylvoVS5KEnJwcHD58GEOHDkVKSorXenv27IFWq8VJJ53U5WOsr6/Hzp074XQ64XK5oNVqlcrhyMhIrzf8gqWhoQGbNm3CGWecEeyhBEySJNTU1KCyshL5+fkAAI1GoxxXm80Gg8HQZcG8HGbLkzxSZTYhpLeRr2N66zUGJRCka1DFdcijiuvuF84V2JyapwrsEEcV2IQQQnoLSZK8+hK3FFw7HA5kZmZCEARMnDgRFovFZx2e57ulbUhxcTH27NmDpKQkDBgwAIwxJXAtLCzEvn37YDQavQJXrVbb5ePojXieh81mg81mw9GjRzFy5EgwxlBZWYljx44hOzu7S98o8FeZLb8G3W63sk7TMFutVofNNREhhPR2lD6QzgsguGaiBFZaAZRuDPZo+yR/wXXxin2eyfnUno9nSqIEe1Z5WPa4rq9nyMkVwXbX9egYWqrmVquB5GRAC6DwYD2SBxtDOsBuXl3Pa3jwAo/KdQUQ3SLAAHBA3PR+FGD3kFY/hcJz4AxacBRgdxuO48F107HjOPrAGyGk72oaGrbVJqSkpAR79uxBfHw8hg0b1uKkjBzHdWl4LYoisrOzUVRUhBEjRiA+Pl5pPREVFYWoqCgAgCAIXj2d6+rqYDabvcJstbrnzpXkiuJwpFKpYLFYEBkZCcDzPaiurlbeKNi/fz/0er1Xz+yWJjoOBMdxXq+npq9Ll8ulBN1yiC0H2uF6fAkhJNxR8kA6J8CKa1ZaEeyR9lktVVw3D64lIXxm5G4eXBcd87wEQ4UgAIWFQHIyg1bDhVUFNuCZxBEaT1WMSqNSAmyqwA4REgNzuAAKsAkhhISRQCdlbB4eJyQktLrdrgyv6+rqsHPnTvA8j4yMDBiNxha3rVarERsbi9jYWACAy+VSwuyDBw+ioaFBCWQjIyNhtVpbDOA7I9wDVX/HV6VS+bxRUFVVhaqqKhw5cgRZWVldWvXenjBbo9EobUbC/dgTQki4oNSBdFw7WoVQxXVwtNYqpDcE11oD76m4DqHgWuYVYAO9IsDmeI4C7FDRGGBzESZqIdINOBUHTtU9F6ScRBe6hJC+Rw4CRVFstdrabrcjMzPTKzxuC8dxSiDeGUVFRdi7dy9SU1Nx0kknefU/DiQg12q1iI+PVybTbWhoUMLsrKwsCIKAiIgIREZGIioqChaLhXosN2orBFar1YiJiUFMTAwAwO12o6qqSumZbbfbYTKZvMJsTSdaVTYNs+Xvu78wu3nPbAqzCSGke1DiQDqGelyHvLZ6XPeG4NqWpO/xViHtIQfYgwZzYdcDG/ANsN1lDuqBHUokBlAPbEIIISGMMQZRFCEIQqttQhhjSh/pfv36YfDgwQEHu53teS2KIvbt24eSkhKceuqpiIuL6/C2mtLr9UhMTERiYiIYY6ivr1fC7KNHj0KSJK82GGazuVPhZzi3DWkvjUbjU/Uuh9m5ubmor6/vshYu8jH1F2a7XC5kZ2fDarUiJiaGwmxCCOkmlDaQ9qPgOuQFMjljbwiugzk5Y6AEAWE7iSPgHWBXbyiEdWoyBdghhCZx7B4c72mt1F3bJoSQviDQNiGCIGDv3r0oLy/H6NGjleraQHWmbYjdbsfOnTuhVquRkZEBg8HQoe20heM4mEwmmEwmpKSkgDEGu93u1TOb4zivCQqNRmOfCD+7ouWLVqtFXFyc8saD0+lUwuymLVzkNwtsNluHW7g0D7PtdrvSXsbpdCr90akymxBCug4lDaR9KLgOeYEE1/p0a9hMzAiEb3AtU2n43hFgC6AAOwRRgE0IISTUiKIY0KSM1dXVyMzMhMFgwOTJkzs0CV9Hw+vCwkJkZWW1u9K7K3AcB4vFAovFgn79+kGSJNTW1qKyshKlpaXIycmBWq1WWoxERkZCr9f32Ph6WleHujqdzm8Ll6qqKmRnZ8PpdCotXGw2W6f6kTPGlH7YKpUKjDHl1jzMlvtlq9XqVn8uCCGEeKOUgQSOguuQF2hwbR4dFzbhdbgH17LeEGDrUkxwlzoowA5BFGB3Laq8JoSQjmGMQRAECIKghHottQnJz89HTk4O0tPTMWDAgA4Hee0NrwVBwL59+3D8+HGMGjVKaT0RTDzPw2q1wmq1Ii0tDaIoorq6GpWVlSgsLMT+/fuh1+u9KrPlCQrDPQDtqsk2W9O0hQsAOBwOper92LFjcLvdSpgdGRmJiIiIgN/MaN6uheM4r+rspmF2Q0ODso4cZsuV2RRmE0JIyyhhIIGh4DrktSe4DpcTo94SXMvCPcC2TklG9W+FFGCHKAqwCSGEBJMkSaiqqoJKpYJWq20xjHO5XNi1axfsdjvGjh2LyMjITu2X4zhIUmCt8Gpra5GZmQmNRoPJkyeHbDWzSqVCVFQUoqKiAHgCd7kNxuHDh7F3715lgkKLxRLk0XZeT1+bGAwGGAwGJCUlgTHmFWYfPXoUoijCarUqYXZrk2u21WucwmxCCOk8ShdI2yi4DnkUXIePcA6wOTVPAXaIowC7a3AqgFN1U+V1+Ew1QAghAWGMQZIkuN1u7NmzB8nJyUhJSfG7bnl5OXbt2gWbzYbJkydD0wXXDoFUXjedELJ///4YNGhQj7YJ6Sy1Wo2YmBilH3jTCQrz8/MBANu3b1dajHSmDUZfw3EcjEYjjEYjkpOTfSbXLCgoAGPMq1+2xWJRrqnaO1FmoGG23F6EwmxCCKHwmrSFguuQR8F1+KEAm3QnCrAJIYT0FH+TMvoLkiVJQm5uLvLz8zF06FCkpKR02XlpS/uUCYKArKwslJWVdWhCyFDUdIJCl8uF3377DcnJyaiqqsK+ffvgcrm8Kofb0wajp/VE25D2aG1yzaqqKmVyTTnMFgSh0/vzF2ZLkqSE2TzP+0wASWE2IaQvoVSBtCyA4JqJElhpBVC6Mdij7ZP8BdfFK/aB4znwas8JjSRKsGeVh2WP6/p6hpxcEWx3XbCH1Skbvrf7Xa5WA8nJgBZA4cF6JA82hnSAfezjLK+veQ0PXgAq1xVAdIsAA8ABcdP7UYDdQ8S161u+k+fAGbTgKMBuN57nuu0Ns970RhwhpG+Tq61FUVSCNH9BssPhQGZmJgRBwMSJE7u8zUVrlde1tbX4888/odfrkZGREbJtQjpDDjDj4+NbbIMhSZJPG4xQCj5DaSzNNZ9ckzGmTK5ZXl4Oh8OBffv2oaSkRDm+RqOxUz3c/YXZoihCFEU0NDRQmE0I6XMoUSD+BVhxzUorgj3SPquliuvmwbUkhM9n1JsH10XHPC/B3koQgMJCIDmZQavhwqoCG/BM4giNpxpEpVEpATZVYIcIiYE5XAAF2IQQQrqQHKQJggBJkrxCM57nvfpPl5SUYM+ePYiPj8ewYcO6pZWFv/CaMYajR49i//79SEtLw6BBg/pMsOevDUZdXZ0SZufn54PjOK/JHzsTtnZWqFVet4XjOERERCAiIgL9+/fH5s2bkZycDEmSUFpaipycHKjVaqUyOzIyEgaDodNhtlw53zzMdjqdXj2z5XYjTUNwQggJd5QmEF/taBVCFdfB0VqrkN4QXGsNvKfiOrzOZTvEK8AGekWAzfEcBdihojHA5iJM1EKkHTje80Zgd22bEELClb82IU0DMjlIFkUR2dnZKCoqwsknn4zExMRuG1PzCRsFQcCePXtQWVmJ0047DdHR0V2yn/b2Ng4VHMfBbDbDbDYjNTUVkiTBbrejoqLCK2xtGmYbDIYeH2M4M5vNiIqKQlpaGiRJQnV1NaqqqlBSUoIDBw5Aq9Uqx9Zms3Xq+LYWZguCoNzfvGc2hdmEkHBGSQLxRj2uQ15bPa57Q3BtS9KHfauQ9pAD7EGDubDrgQ34BtjuMgf1wA4lEgOoBzYhhJBOkiQJLpfLp9q6KZ7n0dDQgN9//x08zyMjIwNGo7Fbx9W08rqmpgY7d+6EwWBARkYGdDpdt+47lARawczzvFI53DRsraysxLFjx5CdnQ2dTucVZnfXcQy3qmt/mr+pwfO8ctwGDBgAURSV41tUVIT9+/d36fFtKcwWBAFut9srzJYrs+U2I4QQEi4oRSAnUHAd8gKZnLE3BNd9sSesICBsJ3EEvAPs6g1HYZ2aQgF2CKFJHNuHU3HgVN1UeS31vd9vhJDwJld1ut1uMMZaDK7lXsvHjh1DWloaBg8e3CMBmdyq5PDhwzhw4AAGDhyIgQMHUpVpgJqGrYCncl0OW48cOYKsrCyYTCavymFNF18LhvP3Sv6ZaIlKpUJUVBSioqIA+D++RqPRq82IVqvt8HgozCaE9EaUIBAPCq5DXiDBtT7dGjYTMwIUXDen0vC9I8AWKMAORRRgE0IIaS9JkiAIQottQmSCIGDv3r2orq5GfHw8hgwZ0mNjFEUR9fX1OHToEMaMGaOEhH1FVwe/arUa0dHRSrsVt9ut9MvOzc1FfX09LBaLV5jdHb3Mw0V728k0P76CIKCqqgqVlZU4fPgw9u7dq7xZIAfanXmzoK0wGwDsdjsMBgMsFguF2YSQkETpAaHgOgwEGlybR8eFTXhNwbV/vSHA1qWY4C51UIAdgijADow8+W13bZsQQkIdYwySJCnV1q31y62urkZmZiYMBgMSExO7vCq3NdXV1cjOzgZjDJMnT+5UxSrxT6PRIC4uDnFxcQAAp9OphNnZ2dlwOp2IiIhQwmyr1Rpw8Nkb24a0l1qtRkxMDGJiYgCceLOgqqoKeXl52LNnD8xms9ebBWp1x8+h/YXZhw8fRnR0tFdv7Kb9sinMJoQEGyUHfR0F1yGvPcF1uIQiFFy3LtwDbOuUZFT/VkgBdoiiAJsQQkhr5KpMQRAAoMXgWg69Dh48qLTqyM7O9po8sTvHKO87ISEBVVVVfT647qkgWKfTISEhAQkJCQAAh8OhhNlFRUUQBAFWqxWRkZGIioqCxWJp8xolXK5h/OnqiTybv1ngcrmU45uTk+NT+W61WjsdZkuSBLVaDY1G4/XGlVyZ3TzMVqvVYf09I4SEH0oN+jIKrkMeBdd9VzgH2JyapwA7xFGA3YZu7HmN7touIYR0ATm0kgPolqotXS4Xdu/ejdraWowdO1bpl8zzvNJipLu4XC7s2bMHNTU1GDt2LERRRGVlZbfuk7TMYDDAYDAgKSkJjDHU1dUpYWtBQQEAePVzNplMynULVV63TavVIj4+HvHx8QD8V743D7Pb28alad9uuR920/vk3wsul8unMlsOtMPlWpQQEp4oMeirKLgOeRRcEwqwSXeiAJsQQohMnpRREARIktRib2sAKC8vx65du2Cz2TB58mSvNiHy5IndpaqqCjt37oTFYkFGRga0Wi3Ky8u7NQTlOA7V1dXgeR5mszlszruDgeM4mM1mmM1mpKamgjGG2tpaVFZWory8HLm5uVCpVF5Bq/y4cNXd4XVz/irf5Z7Z+/btg8vlUirfbTZbQG1c5J95fwIJs3me95kAMpy/p4SQ0ENpQV8UQHDNRAmstAIo3Rjs0fZJ/oLr4hX7wPEceLXnYkISJdizysOyx3V9PUNOrgi2uy7YwwopG763+12uVgPJyYAWQOHBeiQPNoZ0gH3s4yyvr3kND17gUbmuAKJbBBgADoib3o8C7B4irl3f8p08B86gBUcBtoLjeXDd9Fy7a7uEENJRjDG43e42J2WUJAm5ubnIz8/HkCFDkJqa6rMex3HdEiQzxpCfn4+cnBwMGjQIaWlpyr55nu+28FqSJOzfvx+FhYVgjEGtVivtMCIjI6HX67tlv+0RyiEhx3GIiIhAREQE+vfvD0mSUFNTg8rKShQXF+PAgQMAgAMHDiA6OhqRkZHQ6XRBHnX79HR43Zxc+Z6YmAjGmNLGpaqqCoWFhV5tXCIjI2GxWHyCakmSAn4OgYbZzXtmh/LrlBAS+igp6GsCrLhmpRXBHmmf1VLFdfPgWhK6v59gV2keXBcd87wESWAEASgsBJKTGbQaLqwqsAHPJI7QeC4uVRqVEmBTBXaIkBiYwwVQgE0IIX2OJElwuVxtVls7HA7s2rULLpcLEydOhMVi8bted1ReN21RMm7cONhsNq/7uyswr6+vx86dO8FxHCZMmAC1Wq1UERcWFmL//v0wGAxKKBgZGdmjk1WGI57nYbPZYLPZMGDAADidTmzcuBFarRZHjhxBVlYWjEZj2BxTxljQw+umOI6D0WiE0WhEcnIyGGOor69X2owcOXIEkiT5hNlN24Z0ZJ9ymC3/HMq/V5xOJ4XZhJAuQSlBX9KOViFUcR0crbUK6Q3BtdbAeyquKbhuN68AG+gVATbHcxRgh4rGAJuLMFELEQAc73nDsLu2TQghwSa3CXG73Upw1VKYVFJSgj179iA+Ph5jxoxpdXI4efK3rlJZWYnMzExYrVafFiVN99nV4XVJSQl2796NpKQkDB06FKIoQhRFJfAbOHAgBEFAVVUVKioqkJeXhz179ii9h6OiojrUe7gzwrF/tHx8BgwYALVaDbfbrbTAkI+p2WxWjrvNZuvU5IRdTT7moRrEchwHk8kEk8mElJQUn57khw8fBuAJm0tLS6HRaDrVGkd+HIXZhJCuFjq/+Un3oh7XIa+tHte9Ibi2JempVUgnyAH2oMFc2PXABnwDbHeZg3pghxKJed683LePAmxCCOnFAm0TIooisrOzUVRUhJNPPhmJiYltbrurWngwxnDo0CEcOnQIJ510Evr169diuNWV4bUkSThw4ACOHj2KESNGKH2F/U1CqVarERMTg5iYGADeE+k17z0cFRXlt11DX9f8+6bRaBAbG4vY2FgAnqp7+ZgeOHBAmZxQbtsSERHRo28QNBfq4XVzLfUk//PPP2G327Fjxw6lOl5+s6DpBJsd2R/gHWbLN6fTCZfLBQAUZhNC2kTpQF9AwXXIC2Ryxt4QXNPkjJ0nCAjbSRwB7wCbJnEMPZzRBEYBNngVB17VPb+vumu7hBASCLnauq02IXa7HZmZmeB5HhkZGTAajQFtvyvahjidTuzevRt1dXUYP368MqlfS7qq2tvhcCAzMxOiKGLSpEkwmUxe+2hL04n0mvYerqiowJEjR8AY82qH0ZlQsKneEPK19By0Wi3i4+MRHx8PAMoxraysRFFRUUD9nLtTuIXXzck9yTmOw0knnQSTyaS0xiktLUVOTg7UarUSZkdGRsJgMHQqzG4aaDcPs5tWZms0GiXMbu13FSGkb6BkoLej4DrkBRJc69OtYTMxI0DBdXdTafjeEWALFGCHIgqwCSGk92GMQRAECIIAoOVqa8YYioqKkJWVhX79+mHw4MHtCgM7GyRXVFQgMzMTkZGRyMjICKjfcVdUe5eWlmLXrl2Ij4/HsGHDfKp527t9f72H7XY7KioqUF5ejtzcXGXyR7kyOxQmf+xp7T2u8uSESUlJPv2cCwoKwBjzClo70wIjEOEeXsvk1kE8z8NqtcJqtSItLc1rgs2SkhIcPHgQGo3GJ8zuqNbC7IaGBmUdCrMJIZQK9GYUXIe8QINr8+i4sAmvKbjuGb0hwNalmOAudVCAHYL6eoBNPa9JsCxduhQvvvgiiouLceqpp+L111/H+PHjW1x/8eLFePPNN1FQUICYmBhccskleO655/pkCEZaJkmSUm0NeAdGTQmCgKysLJSVlWHUqFFK64b26GiQzBhDbm4u8vLyMGTIEKSmpgYcTnWmbYgkScjJycHhw4dx8sknIykpqUPbaQvHcbBYLLBYLOjfvz8kSUJ1dTUqKytx7NgxZGdnQ6/XK+0wQn2iwq7WkSDSXz9nu92uhNl5eXnged6r2r0zVcP+9JbwWv4kRnPNJ9gURVEJs+XXrU6nU1qMREZGdurvT6Bhtkql8mozQmE2Ib0fJQK9FQXXIa89wXW4/DGm4LpnhXuAbZ2SjOrfCinADlF9PcAmpKd99tlnWLBgAZYtW4YJEyZg8eLFmDlzJrKzsxEXF+ez/sqVK/HAAw/gvffeQ0ZGBg4cOIBrr70WHMfh5ZdfDsIzIKGGMeYVXLcW8FRXVyMzMxMGgwEZGRkdDqA60jbE6XRi165dcDgcmDBhAiIiItr1eDm8Zoy165y5oaEBmZmZcLvdmDRpEsxmc7v22xlNQ1UAyuSPTScqlCd/lIPBtno7h+OEjV2p6RsE/fr1gyRJqK2tRUVFBUpKSnDgwAFotVqvMLuzb/T1hvBa/tkJ5BMWKpXK63UriiKqqqpQVVWFwsJC7N+/H3q93ut1q9PpOjy2lsJsSZIozCakj6E0oDei4DrkUXBNuko4B9icmqcAO8T11QCbU3Hguqk3dXdtl4S/l19+GTfeeCPmzZsHAFi2bBm+/fZbvPfee3jggQd81t+0aRMmT56Mv//97wCAtLQ0XHnlldiyZUuPjpuEpkAnZWSM4fDhwzh48CAGDhyIgQMHdurcs71V0OXl5cjMzER0dDRGjx4Ntbr9f+s7Ml55vzExMRgzZkyH9tuVmk/+6HK5UFFRgcrKSmRnZ8PpdPbKyR+7MnBnjGHn3HtR9us2WIf0Q9zMqUiccyEGDBigVA3L1e7+gtbIyEhotdoOjT9crtf8afqJjPZSqVSIjo5GdHQ0AO83YQoKCrB3714YjUavMLu9x7ip1sJsp9OJrKwsxMfHw2q1UphNSC9DSUBvQ8F1yKPgmnQ1CrBJd+qrATYhPcnlcmH79u148MEHlWU8z2PGjBnYvHmz38dkZGTg448/xtatWzF+/HgcOnQI3333Ha6++uoW9yNPiCWrqalpd5UrCX2SJKG4uBgcxyEyMrLF80mXy4Xdu3ejtrYWY8eOVaopOyPQymvGGHJycpCfn4+hQ4ciJSWlw+e9cogrSVJA1clye5Jhw4YhOTk5JM+3tVqt38kfKysrcfToUUiSBJvNhqioKNhstmAPt9Oafg9EUWzx+5j9+KvIe2sVdDFWRE85Dcl//xuipoyDu7oGm0+/GjW5RQCAht/3o+T3/dj9xNuwJlsx5qu3YDppEKKiohAVFQXAO2g9fPgw9u7dC7PZ7BW0tvWmhlztH4qvoUDJAXxXvBnS/E0Yt9vt9YmCuro6mM1mpcWIzWbrVHuc5se+oqICMTExEEURoij6TAApV2iH+/eMkL6IUoDeJIDgmokSWGkFULox2KPtk5oH18dX53v+z3Pg1Z53hCVRgj2rPCx7XNfXM+TkimC764I9rF5tw/d2v8vVaiA5GdACKDxYj+TBxpAOsI99nOX1Na/hwQs8KtcVQHSLAAPAAXHT+1GA3UPEtetbvpPnwBm04PpAgE09r0lPKysrgyiKiI+P91oeHx+P/fv3+33M3//+d5SVlWHKlCnKZHy33HILHnrooRb389xzz+GJJ57wWtbXWw30JowxiKIIQRBQVFQEnU6nBHXNlZeXY9euXbDZbJg8eXKX9VcOZMJGuV2Hy+XCxIkTYbFYOr1PoO3XcmfbkwRLS5M/VlZWKpM/AkB2djZiYmI6PYledxNcLqgbq2+bf8+OvL8Kex56FSqNCrZRQ5Bw/plIuvJ88Fo1tl1wC47/lgkAcNc1wH74exxe8T3UejXUeg3ctQ7wWhUkl6hsz2AA+Lpq2Df+DtNJg7z25a/aXX6D4ODBg2hoaPBq3WK1Wv1O5BnuIaj889odlfwajQaxsbFK/3yXy6WE2bm5uaivr1eOsdxbuzOfgpAkSam4Bk60RJF/L8qhdfM2IxRmExL6KAHoLQINrh2uYI+0z/JXcQ34BteS0PEZ2nta8+C66JjnJUiCQxCAwkIgOZlBq+HCqgIb8EziCI3n5FmlUSkBNlVghwiJef6G9JEAm5BQt379ejz77LN44403MGHCBOTk5OCuu+7CU089hUcffdTvYx588EEsWLBA+bqmpqanhku6mb82If7CXEmSkJubi/z8/HZPjBiItiZsLC0txe7du7u0XUcg4XVFRQUyMzMRGRnZ4fYkoaJ5b2dRFPHLL79Ar9d7Tf4otxjpbKuG9nLX13taNfjpdVy6ZiN2XPcQRIcTlsEpiJw2Duzk/gCAzJseRsGnqwEAAoCS9TtQsn4Hdv3jRWgjjBDt9VDr1BCcgrI9lQoQnQKEhsZlogitSQtOcEGtBrQagOOAuqwDbY5bq9UiPj5eeROxoaFBCbP37dsHl8vl07qlN4XXPfE8tFot4uLilHkcnE5nu98waI0oil4hvBxKy8vkMFsQBLjd7hbD7N7QkoeQ3iZ8/2qTEwJsFcJKK4I90j6rpVYhvSW41hp4T8V1mATXWi2QEO+pVA6E0wkUl3hyuVDnFWADvSLA5niOAuxQ0RhgcxGm3t1ChOeA7upNTZXXxI+YmBioVCqUlJR4LS8pKUFCQoLfxzz66KO4+uqrccMNNwAARo4cibq6Otx00014+OGH/V5863S6Tk2eRUKTKIo+kzKqVCqfCmiHw4Fdu3Z1WcWzPy21DZEkCQcPHkRBQQGGDRuGlJSULttna+E1Ywx5eXnIzc3tVFgfygGl/LPer18/6PV6n8kf5VYNUVFRAU/+2BpJFOEsLoUh2fd3U83ubGydfTsayqpgTIxG1KRTkXT5LMTO/AtynlmK7BeXK9cLVXvzUbU3HwCw5sElEOoaoFIBEjgwUe4l7bk5q+s9DxIFqDQqQBLBcYAk+hbOuJ1uaHnPaUodPAF25f4jOPTSO0iedwl0UbaAnqder0diYiISExNbbN1iNpvBGENtbS3MZnNIv05aIklS0CqPdTqd0h4H8P+GQUREhBJmR0REtPralX8HtqQ9YbbcZoTCbEJCA135h7t29LimViHB0VqP694SXNuS9GHTKkSrBVJTuHZlakYjkJIMHC1kYRVgDxrMhV0PbMA3wHaXOagHdiiRGDBsuOdvTG8OsAnpQVqtFmPGjMHatWsxe/ZsAJ6L8LVr1+KOO+7w+5j6+nqfC2r5op5agfQNcugiCAIYY16TkvE8D7fbrax7/Phx7N69G/Hx8d06QaG/CRvlNiFutxuTJk2C2Wzu8n0Cvq97uae33W7H+PHjYbVau3S/oaJ56NhSO4yKioqAJn9kjKFm935YTxnmsy/HkWPYdNa1qC8qhzbCANvIwYj/2xlInnMBiv/vB+xasAhSY/BcV1SOus/X4cjn66A1aiA63eB5gFN7V0/zPOCsaWjyhBh43vNeL2OA2OwSSXSLUKs957ue5w+oeE+3ObUOYJwGzroTnzZ2uYGiX3ajfPNuuA/nYchrz3ToGPtr3VJcXIyamhrs2LFD6TEv34xGY1iE2fLvjlDQ/A2DpmF2UVERBEGA1WpVemZHRER4BdGB9L1vqq0wG/D8Lm1alU1hNiHBQVf94YwmZwx5bU3O2FuC63CZnLFpcK0xqBCVbADaGLokMlQU1EMLhpRkLqwC7HCdxBHwDrCrNxTCOjWZAuwQwhmNYL04wKae1yQYFixYgGuuuQZjx47F+PHjsXjxYtTV1WHevHkAgLlz5yI5ORnPPfccAOBvf/sbXn75ZYwePVppG/Loo4/ib3/7W6eqKkl4kCQJgiB4tQlpGpTJFdCiKCI7OxtFRUU4+eSTkZiY2K3jal553TQ0HzZsWLe8NuXn3XS/VVVV2LlzJyIiIpCRkdFlPb3DUfN2GA6HAwXfr0MtOJ/JHy28Gpnn34qag0eh0qpgSU9BzJkTkXrNxajLPYzt1zwIsTF4dtU4cHzjLhzfuAv7Hn3VE4JygNqig6v2xMSwKhXgqj/xRgpEAbzKcwrOARCan1czgFedCKflbXAAVCYtOElCg/3EnYx5tqHWqSA4Rah0DHq9Z7nL5fnXlmQG77CjIb+gS46p3LqFMYaSkhJkZGSgtrYWlZWVKC0tRU5ODtRqtVeYHap9yNuqVg4WjuNgMBhgMBiQlJQExhjq6+uVTxUcPXoUoih6BdlA53p3txRmu91uuFwuZfsUZhPS8+iKP1xRcB3y2gquAVBw3YOaB9cJwyJgGWhrM7xmggSVrhKlB2vDLsBWafjeEWALoAA7BPX2AJuQnnb55ZejtLQUjz32GIqLizFq1Cj88MMPSuBUUFDgdYH8yCOPgOM4PPLIIygsLERsbCz+9re/4Zln2l9VSMKHXF3odruVfrv+qjt5nofT6cTvv/8OnueRkZEBo9HY7eOTw2tJknDgwAEcOXIEJ598MpKSkrptn/IxkIOmw4cP4+DBgxg0aBDS0tK6pPo1XCpoZcd/3ICIU4dCHx/rtY7kdOLPWTei/I/94HjAmBiNiLEnQzNzMoo5ht0LXoLo8ATNoktE1b7DqNp3GPlvfgZ56zqrAc7aBs8nsQCoVYDgblL1XusEp+Kh4jzXOP7OmdU6jVegzfOeCmqNxQC16IC91nt9UWw8jWhwg0mNYTbnWc5Y4xicnh2JTbbLcYBe7ylGEdyA83jXttGUfwZ5nofVaoXVakVaWhpEUURNTY1SMZydnQ2dTqdUu0dGRvZoH/LWyG1DQh3HcTCZTDCZTEr1e11dnVKZffjwYQBAVlaWcow728rFX5gt//6VK7M5jvMKs9VqdVgcT0LCDV3thyMKrkNeIMG1Pt0Ke1Z5MIfZLr0tuLaOjodmgK3NkwsmSIjSe35VUoDd8yS3BF2KCe5SBwXYIajXBtgq3nPrrm0T0oI77rijxTYh69ev9/parVZj4cKFWLhwYQ+MjISC5pMyttantra2FuXl5ejfvz9OOumkHqsMlEPkLVu2QJKkbmkT0tJ+3W43srOzUV1djbFjxyIyMrLb9xssx3/8Fbr4WFhP9W7tIYkitl9yB4rXbgMA6GxG2E4dioTZZyJizAhsm307GirsAAAmAXWF5agr/BX8/34F4GnVobHoIDoFSC7P66xpiw4AEKsdAMcpAbK/LkVasw7OaofyNcd5TgHUFgMMfAOqKtxe60uS5/6h481IPTkOmz45hvoqF9yCZ98qlad9iOTy3ZlK5WkZYogyQaitg9wtR632jK2hAWho8LQ3tO8rwY+pf8GA62dj8OMLfLbVXi0FvyqVSqm4HjhwoFcf8sOHD2Pv3r0wmUzKOjabLWifDgjVyuu2cBwHs9kMs9mM1NRUOBwObN68GZGRkUq/d47jlMrsyMhImEymTofZTT890jTMdrlcyu9kOcyWA20KswnpPLrSDzcUXIe8QINr8+i4sAmve2NwrT0lCVxyYpuV15woQa9TI6rxawqwe551SjKqfyukADtE9doAmxBCQogckIii6NMipClBEJCVlYXjx4/DYrFg6NChPTrO8nLPua3FYum2NiEt+fPPP2E2m5GRkREyVa0dVbrmN0guN+LOne71vWaMIfO6+3Hk/34GGINar0HEkP4Qh6aiWmPG3hsfQX3RiepiZ1U9Sn7ZgdINOwA0VjfrVeBUKrga+0KrVSdad0gA0Njyg+c9N//htBZuu9PrPpUK4LVqWEwiKsodXusz5gmoUwYbMHJ6Anb+UIbjubVwuz3htFoFmExAwkAdVGoeFisH5gQM8DxOFAHOFgGhogb1jXM3ypM5yufijgpPQK3VcVDxDIx5Jl1vTiU4UPH190AXhNdy5XVb/PUhl8Ps3Nxc1NfXw2KxeIXZPfWzE0o9rztDfh79+/dH//79IUkS7HY7KisrUV5ejtzcXOVNBTnQ7mxf8kDCbJ7nfSaApDCbkPajq/xwQsF1yGtPcB0uf7R6bXA9eBC46LbDa0gSoNFCD1CAHSScmqcAO8T1ugCb5zy37to2IYQEiDEGURQhCIJSIdnSOWR1dTUyMzOh1+sxaNAglJaW9tg4JUlCdnY2jh49CgAYOnRoj4RvjDEcOXIEkiQhPj4eQ4cO7ZZzbLklSVcpX78ZdbkFSLrifKhN3r2Q997zNPKWfw0mSuBVHEz9ExDzl3FIuOhs7L3nWdTkFinrCg1uVGTmgN+Vg+2rfgYHTxCsNmnQUOMpQW4aTgNorNwXPRMdqgAw3wpqnVkLV53Lq+JankTREqNGVZnLJ9SWJCA2xYCJs2NwaHs1Dm2pgNsNuAXP9i1mIKG/5xzNYuNQowP0uhP7Vet46Mye+zUGlfd+eSBhtBXGY3UQBIbCWjMkhwPVx92QmnVg1GoY7PYTX2s0gFqnBlNroeVdUDMBYo0dXSHQ8Lo5rVaLuLg4xMXFAQCcTqcyqeb+/fvhcrmUSTWbT0zY1cK18rq55s+D53lEREQgIiJCCbPlVi7++pLbbDYYDIYeCbPlquzS0lLEx8f36Z78hASKrvDDBQXXIY+C69DSVnDNEgahQZeMttNrEXpeCw6gADuIKMAOfb0uwCaEkCBr3iakpeC6aZ/ngQMHYuDAgTh27JjXBIbdqb6+Hjt37gQATJgwAZs2berSoLclgiBg7969qKiogEqlQlJSUsicY1ds3I7yX7Ygdd4l0CfGed2X/dgrOPj6J2CihF0LXoQhLhKRE09B4iUzkbvoHVTuPqSsK4kMtYeOwZ73NQ5/+DUATxitNWtRX+2pnFapGquPmxxyoUlwDXj+5DZ9OWj0PESX5B1OcwDHA9ZEE2rLGvyG05ZYLabNTUZ5QT12flsCtwClTYfZBMSneP62m6wqaLWe83HAcwnLcYA5yrNA2ySclr9lpiiN8v3TGn3f+NCqGntsqzlEppkw/LRoAEBVcQOO7q9H1RE7GuyiV3ANeMbHIAAC0NAgQGvRQS0xFLz9iefNA4vJZ1+B6mh43ZxOp0NCQgISEhLAGIPD4VB6OTefmDAyMhIWi6XLXuvh0vO6LfKnUlrC8zxsNhtsNpuyvhxmHzt2DNnZ2dBqtV6TbOr1+k6NqWmYLf9OlCQJLpcLTqcTQ4cOxebNmzFy5MhO7YeQvoCu7sNBAME1EyWw0gqgdGOwR9snNQ+uj6/O9/yf58CrPRcakijBnlUelq1C6usZcnJFsN11wR5WQAIJrms0J6GyIQGsjfCa50TEGLUwJSPsAuwN3/uvKlGrgeRkQAug8GA9kgcbQzrAPvZxltfXvIYHLwCV6wogukXPxRoHWIdEQWvTU4DdA8S161u+k+fAGbTg6urAtm4Fxo8PuwCbUwGcqnsu5Lie+wQ9ISSMyQFHW9XWLpcLu3fvRm1trVefZ3nixO5WXFyMPXv2ICkpyatFSXfvu7a2Fjt37oROp0NGRkaPBeay6h17UPTpN0iZexEsI07yui/nhWXIfuE9SIKE/c+/B53VCNsoT9/po598i/KtJ85rGAPqSyrh+OoXFP/vF0iNl3s6qwGOageYeCKclp+eBEBoDK7VagDMTzitASTGQRBOHBO573REUgScFbVwN/sWSQwwaoGMi2MgCiI2fnjU03Pa7dm2yQTEJnnOrQwRamg0nv2gSeG4HE7rmoXPHAfwag76CM/j/YXT5iid8n9/96sc9SeeX5NzPFuCHoxToTCrBo46z3WA2qiDWO+Ey+352uUCmNuT1LtqnXAByLz3JRx6dgmm53X8+rmrwuumOI6D0WiE0Wj0OzFhfn5+l/Zy7k2V1+35tEfTvuSAJ8yurq5GZWUlCgsLsX//fuj1eq/jrNPp2thqy+TvjzxGURRRV1fXI3MCENIb0JV9qAs0uHa4gj3SPstfxTXgG1xLQs9Uv3SF5sF10TH//e5CUaDB9ZG6RBTWCGjraal4Di5rPyQZEZYBtj+CABQWAsnJDFoNF1YV2IBnEkdoPBfmKo1KCbCrsysQN70fVWAHm8Q8f5MMWnAqniqwCSGkHeQ2IW63W+nh2lIoVVFRgczMTNhsNkyePNnro+cqlapbA2RRFJGdnY2ioiKMGDECCQkJyvib/tsdCgsLkZWVhbS0NAwaNEiZJK0r91m9OxuHln6ElEv/ipgzMlBeXo66ujpER0ej+O3PkPX4G5AECTnL/gu1QYOIYQMQ/9dpKP91G45v2Om1LWe1p+902YYdEKXGcDrSBFetE4JTUPpKi43fLlEE6is81xZy5bRSXd1IrQY4jQZuh/fEhyoVYEqwAnU1qKnyPh6MAVoNMOp0E6zx0fjtwyOorxUguD3bNhoBS5Qaai0PlYaDRsdBrWaeE99GpkjPa0xr9H9+ZZIrq/2Ez6Yo7YnKaj/nZ6boE33Km1ZmAwCvVQEV1Seev+7E/Ye2V2HPhhpIbs/zdbkAl8vT7Fqv9zw3nQ7gdDo4qj3LOQ6wxurAu51wlZRAGx/v9/m0pTvC6+aaT0wo93KuqKhAWVkZcnNzvdpfREZGwmAwtL3hRr2l53VblddtUalUiIqKQlSU5ypPEAQlzD5y5AiysrJgNBq92ox0prd+fWPzdgqvCQkMXdWHsgBbhbDSira3RbpFS61CektwrTXwnorrXhhc7ytxoLCsrs3nplJxcLotQEwvDrCBXhNgUwuRENE0wA7HFiLU85oQEgSSJEEQhDbbhEiShNzcXOTn52PIkCFITU31Wa87K6/r6uqQmZkJjuOQkZEBo9Go3CcHyd2xb1EUlckoR48erUx+J++3PeF17b4cZD/3JhLPPR2JF88E3yT4P/Tmx8i871+QBAmHln8NXs1DnRQF3fgR2Jt/FK4/cry2JTjcqNhxANWZByCKgIoHtFFmCA1uuO1OqFSNkw42DafLPJ9mVKtPtNSQxBOdP3geUJv0cNU2eO2L5wFjnAVaqQ6VZQKa06iB4eM1SBiUhh1fF6PiqMMzKaIIGAye8NrcGBIbI3hILgBNiklNkVrleOqMKjTUeu9DDqdVGg68moPUpLKbV3EwRLQcbsuP9dzvr/K66f3ejzf2s4FjVcrXKvWJ17vRqsbgSTGoOFiOyjJPGM+pOGhVDA2Nh8/tBtDgCa5NcRYI1bUAx4MxoPb3PxB9wSyf8QSiJ8Lr5pr2ck5LS4MkSUrIKre/0Ol0XmF2axXDfbXyui1qtRrR0dGIjva0p3G73cokm/n5+bDb7TCZTF5hdnt6V9fVeX4HUHhNSGDoij5UtaPHNbUKCY7Welz3luDalqTvda1C5OB6X14Fjh6pgii2/v3RatVoaBAARPbaAHvQYC7semAD/gNsjucowA4VjQE2F2GiHtiEENKKppN6yWFYS4FYQ0MDMjMz4XK5MHHiRFgsFr/rdVd4fezYMezZswcpKSkYMmSI39CrO/Ztt9uxc+dOaDQaTJ482acXbfPwujY7F/sWLkbMtInoN/dCqE0nAvb8f3+CPxe8AEmQcPg/a8Bd9zDMqXGI+ctYuMqrUfjdb17blgQJroIyiIXrIYqNwXKEAUyQ4LY7T1RON577iRLgKPO0bpPDabmthzxEnge0EUY0VNV77YvnPS1DLEY3ykp8P1mr0QCDhquQNqY/9v9ahsK9tcqkiAa953zY0th+wxihgr1J32kA0EeooVJ7vmc6oxp2eO/DGHUifNP6Ca/lgFkOtx01J+43RmrANb5B6y/cNrcWXnOexyv3N6u8NkQbgLIq5WsVJACe5xGZpEfCIDUwwQhJknA0swoH9khwV9b6HD+tWYf6cjuYCDhLPNdxuxcug/W/azH81Uehi4r0eUxrQqFqmed5r/YXbVUMR0ZGeoWsfaXndWdpNBrExsYiNjYWgKdlkxxm5+bmor6+Hmaz2SvMVqtbvv6oq6uDRqPpVCsSQvoSulIMRQEF1waanDGI2pqcsbcE171pckav4PpQOXIOlqKuzoWGBqHVW01NA/bvP46s/EpklwkocvRDnfEkIHkQuCGDoD81AVGjYhE72AKVmoNWC6Qkc+jCN/67lSCgMbA+EWCLzZsghjDJLSkn3SqNCu4yhxJgcwY1wACxyA7m8K1OIj1AYsCw4Z6rdznAFgRA1Rhgc9yJALuHJhYLiIrr3lsHLF26FGlpadDr9ZgwYQK2bt3a6vqrVq3C0KFDodfrMXLkSHz33Xde9zPG8NhjjyExMREGgwEzZszAwYMHvdapqKjAnDlzEBERAZvNhuuvvx72ZjNhMcbwr3/9CyeddBJ0Oh2Sk5PxzDPPdOg5EtIXMcYgCAJcLlebwfXx48exceNGGI1GTJo0qcXgGuj6AFkURezduxdZWVk49dRTMWzYsBaDoq5u4XHs2DFs3rwZsbGxGDduHPR6PWoPHMLvF96CAy8sg7OswqvaO//d/+CnMRfjyJe/4M97XsBXMRPxfdo0bLvybmy99HZsv/M5r3N0JjHUHi5BwcpvUfjdb+A5T4CsifCESjx/4s8V4Plz5apywG13etp3cJ5LtqaHg+MBfaQRguB5nNyzmuMAnVmNhH4aCA1+wmk10G+QChl/T8WoM6yIsHhCabUaMBk9N6Vy2uLpO200AtYIz/kwxwEGq+f6UGfy07ojskmA7Of+pgGzrln1M6filG17Hu99f9PKao7jfALqpverdTy4JsfLEGVQQnXAN9zW6b1/JlTsRJVI0+uVor01yFxfDXtxLZzOxm1pPG1DLAkWuOqcYKL3a7PuaCmq1/6Kyu/Xor2CUXndFrlieNCgQRg3bhymTp2K9PR0cByHvLw8bNiwAdu2bUNOTg7Ky8u7PfTtKV1ded0WrVaLuLg4DBkyBBMnTsTkyZPRv39/iKKIgwcPYsOGDfjjjz+Qm5urHOem6urq/PYqD8b53jPPPKN8ikae0LK5goICzJo1C0ajEXFxcbjvvvsgCHR9RXoOlaKFmoCD6+EUXAdJW8E1AAque1B7guv9cnCdUwZRDPyiyukUsH//8cavWqjAbjxc4ViBrdLwiErWNwbX4V2BXb2hENapydDEGKgCO0RwRiPYsOGev2FUgd0hn332GRYsWIBly5ZhwoQJWLx4MWbOnIns7GzExcX5rL9p0yZceeWVeO6553Deeedh5cqVmD17Nnbs2IERI0YAABYtWoTXXnsNH3zwAQYMGIBHH30UM2fORFZWllLROGfOHBw7dgxr1qyB2+3GvHnzcNNNN2HlypXKvu666y78+OOP+Ne//oWRI0eioqICFRXUzoyQQMjV1nLo2lKAJEkSsrOzUVhYiOHDhyMpKanNbXdleG2325GZmQme55GRkdFmP92u2HfdwUPIvOcZiClxaJg6Cqeedbry+y7/3f/gz7uehSRIKPx+E3YvfAPqCAP2jRmOPLMJR/73q/fGGFBfXInCr9dBFD0Br9aih0qjQn15nU/ltMQAZ/WJntMS87QCkdiJ91k5HjDYjKiv8K6c5jhP0BzfX4uSIv+V04n9NBg1KwFl+XXYtfo4hMbKaY0G0OsAS2PIa7CooVZ7ttf0iMsBtM7sG9QZbBrwjW+S6kytt+5oHk433TbgG26bbCcqqwHfgLlp8C3f39CkMttfuO20ew66Kdr7NaVpVnmtEpzeA3W7AXiuhbnG0PvYvmrs/KkSYrM8zeX2hNe1xbXgVBx0Fj2kxusAoa4BVhsPzg3U7dmP9grF8Lq55hXDTqdTmfwxOzsbDQ0N0Gg0OHToECIjI2G1WsMyzA52+xOdTof4+HjEN/ZPb2hoQGVlJaqqqpCdnQ2n04mIiAjk5eVBr9crk3I2FazzPZfLhUsvvRSTJk3Cu+++67MfURQxa9YsJCQkYNOmTTh27Bjmzp0LjUaDZ599tqsPJSF+0VV8KKHgOuQFElzr062wZ5UHc5jt0peC66wOBNeygALsxnspwO55SoAtgALsEBRuAbY8d0F3bbu9Xn75Zdx4442YN28eAGDZsmX49ttv8d577+GBBx7wWf/VV1/FOeecg/vuuw8A8NRTT2HNmjVYsmQJli1bBsYYFi9ejEceeQQXXHABAODDDz9EfHw8vvzyS1xxxRXYt28ffvjhB2zbtg1jx44FALz++us499xz8a9//QtJSUnYt28f3nzzTezZswdDhgwBAAwYMKBDx4WQvkSelFEQBCVwael3g9xfGoBPf+nWdFV4XVRUhL1796Jfv34YPHhwQOFQZ3teH3n3U+y4+3kI8ifBln+LLREvI2rUUKgtRhz91rdlolDjQMWv25VwWmPUQaNXob6iHhwHzyexGs/HGAOcNZ5myE3D6aaTJoIHTFY96io96zV9NhoNkDDIhLJC78kSAU/ldHSSBmMvTEZtmRN/fF4EtwAIbk8IrdcD5sb2GDqzGmqVZwxNm6DIrTv8hc+8ioPe4lnevPIZ8A6f/VZeR7UcTvtUVhtbrqwGfMNv//d7QmddpAlqrfdrR2tQK+G1IdK7dQLPc9DoebgbGt/Yqajxvt/pBGCEJDLluiUqUYdz5/dHWX4dio9IOH6gCg31nsfLVdhMZGio8lzL6SONAMfB6VYBDUDtT2vgHGqE5i9/BT9gGAIRDuF1czqdDgkJCcokq9nZ2bDb7XA4HCgqKoIgCLBarYiMjERUVBTMZnNYhNmhVkGu1+uRmJiIxMREAIDD4UBlZSX++9//4tNPP0VVVRU0Gg2efPJJnHHGGZgwYUJQzvcA4IknngAALF++3O9z+fHHH5GVlYWffvoJ8fHxGDVqFJ566incf//9ePzxxzs1cSUhgQqdn+6+rmlwzVNwHYoCDa7No33fFQ1VFFy3jxxgt9hC5JQERI0O3xYicoAdzi1ENLGeHpTVGwqphUiI4YzG8GwhEmQulwvbt2/HjBkzlGU8z2PGjBnYvHmz38ds3rzZa30AmDlzprJ+Xl4eiouLvdaxWq2YMGGCss7mzZths9mU4BoAZsyYAZ7nsWXLFgDA//73PwwcOBDffPMNBgwYgLS0NNxwww1UeU1IKxhjcLvdSn/r1oLrwsJCbNq0CVFRUZg4cWLAwTVwIrzuaPsOURSxe/du7Nu3D6eeemqL/a1b2ndH97v/nkfxx/xnTwTXjVw1DpRu/FMJrjUGDUzRRs/8urxnLtym4bSrzom68nqoeHgmdFbB+3yM52CyaSGInj85gngiuNaogdThEeCY7/mCVgNE2DicNisWp1+dAJsVMJk856VGA2A2A5Ym4bNK5ammNps9wTVworezv3AaaFpZ7Xu/sUn1s7/He/WN9htun7i/+eONzSqrm4ffzcPp1tqCNL/fEOs7KV3T+40W35NlufpaF2kA5/J+o4ATPF9LgoSmPz68mkfcIAtOOd2KkyZZPct4z7HXNsnHDdEmNFTWQxIZ6isdqHcAR7LrsPbulci+8jrUzjsHwjfLfcbUXDiG182pVCqYzWacfPLJmDx5MsaNG4fY2FjU1tZi586d2LBhA3bt2oUjR47Abrd3aUugrtTTbUPay2AwICkpCc899xxyc3Px+OOPIyYmBllZWbjkkktgtVqxbds2REREKI/pifO9QGzevBkjR45Uqsrl/dTU1GDv3r0Bb4eQzqDys1DQPLg2U3AdatoTXIfLCUxfCq6PbtyFnLr/Z+/Pw+Q463tv+HPX1tvsmhmNNNoXyxI2lixjWZJZAkrsYM5jJ+AgLt7gODx2Xl4rwXECB/wYmxhy/MTBRNj4RQ85IeCADhwOiU5YIlBkjA0W8irJ2hePds1oRt2z9F7L/fxRXTXd090zo2WkmVF9r2uukfq+q+qu6pruuj/1re8vdFHg2lPgwB7fqr+1nb5fn8LszgQO7HGoCePAVhX3Z6zWDfT3l7rIQqFQxaI9PT092LZdMmEAmDp1Kvv3V37EubOzs2L/zs5Ov917bbg+Qx9R1TSNpqYmv8/bb7/NsWPH+OEPf8hzzz2Hbdv85V/+JR/5yEd4/vnnqx+DQIGuUjmOQz6fH9FtbVkWe/fupbu7m6VLl/qP+5+PPNB8IXBtpOKIo9n2hTivHceh+yebaagHRVdBN+g7m/Hzoouvo8yMiZkxXee0U8ilpqiPIojVKKT63RecIg6tazBtST29J8oL+uk61MRg6e82oihNvPito5h5N9ZDLUDQ2iYDIQR6RHELEyqSUBG3jRbgsx5WUFThR1R4ihW1C1WUZDCr+mBWtBFR3Z0qWjw6krO6sXosiFAFkboieH0e8Hmkdr0+ih5Wq7ZHGsq/30raI+XnixFVSSdMYi0xsEsjWLxoFNuSaN6qi87zvb/s5uBrpTUawL2BoekgMik03XXEe/JyxdP9NkZUIPa+Ah/6k7J1FGsywOviopNCCGKxGLFYjBkzZiClZGBggEQiwblz5zhy5AiqqpYUf4xEIuPiGIw35/VwUhSF5uZm5s6dyw9+8AOklLzwwgu8//3v9x3xnsb6em80qrad4m0ECjTWCmbuV1oBuB73CsD1+NKFgOuWv/o89mNPXbIxeADbSCdhycwAYI8jCU0JAPY414QB2GOsmTNnlvz/scce44tf/OKVGcwFynEccrkczz33HNdccw0A//RP/8Ty5cs5cOCAHyUSKNDVLi8mZDRu676+Pnbu3Ek4HL4gcOzJgzjnmwN78uRJ9u3bx+zZs1mwYMEFwaALKdiYyWTY8frryEIRQ8e0wcyga25xaW8Yjl1guYogFoVUUvqve1JViDRFcVKpsu0YuuuUfsettYRijWz77jFSAw6WOejQDddqfvHASK2GGLAofio+0qD7+xmOqWT6Sx3a0aL2UI1Gpq/UNey5o4UQhGJDcqEbDf/cEIoLsvMpu6h9cD6oagpaSMHKDYLfYsCsR9yiiLLQXJZZPbTgYuMIsSBD24uWj7TWMVRG0TVWOFZ+vnvwWotoaIoFlAJub/loowE9QxYuHCPHKj/P+s+kyfabRGKCTKroxoDq3pzIZil5TdXc6/dIpODgt9woEtmfKFv3UE0GeO04DppW+XpYCEFdXR11dXXMnj0bx3Ho7+8nkUjQ1dXFwYMHMQzDB9lNTU0Vb8RfDo135/VQpVIp/2kaIYR/zfSud73rSg4rUKBxq2DWfiU1CnAtbQfZnYDu8my3QGOvoeD67M+Puv9WBIrmTjwc2yG599yEybkuBtfptOTwERv5VvnF/XjUBUWFpEKXFFx7yuUsdh1Pk48mmOgO7Jf+o9yZAq4Dpb0dDODUoTTtC6PjHmCf+e5e/9+KrqBYkHj+OLZZmO0KqF/UhNEQDgD2ZZK99YXKDYpARAxEKoV85RW4+eZxA7CFMoaZ14X1njhxouTR0GqTvebmZlRVpaurq+T1rq6uMneOp7a2tmH7e7+7urr8LEbv/0uXLvX7nD17tmQdlmURj8f95adNm4amaT64Bli82M0JPX78eACvAwViMCbELnz5VwPXUkqOHTvGoUOHmDdvHvPmzbsoKFYMr0cjz+3d09PDsmXLaG5uvqhtn4/zuru7m127djE1maTHcyErAjMvSbuX4SXXTqoK4SkxSCXLnMmq6vZNdheubYXrmBbCdVxHIqXu5nCdjpnNYRR5hDz4DG50R3agFE7HGoyS9nJ4XdyulsBrI6qihwYBW7hGK4HX0SGAOBzTSuH10FzpmIaVc4F/cR42eEURNXJJd/3RIctqhuJHxbnrLjVKFWdia7WRMid28f/DjeVFPIuXD2sm1eB0pDkCsjrcDusmQ88m77u05CZJYRVGWOHGO92iptkBi5N7+zm5u5/UgCwB1+CeK6oKubybi62qEA5L9m/rZfp1CjX//A9oH/gvqLMWlI0P3L+vyQCvR7sPiqLQ0NBAQ0MDc+fOxbZt+vr6SCQS/o2vaDTqw+yGhobLlods2/aEyl5OJpPU1AzG6Vyp673RqK2tjVdeeaVsO8XbCBRorDW+KcRk1mjBdaa8SnWgy6NKjmsoB9eONXGyWYeC69Nn3FNwIsgwYMZlzrgeSZM9A9uy4NQpyJsSQxcTMgPbuyBX9cFHb/sOxIMM7PEgRyIzede1pCrjKwNbFWP7A76TyfupBq8Nw2D58uVs3brVf81xHLZu3crKlSsrLrNy5cqS/gBbtmzx+8+dO5e2traSPv39/Wzfvt3vs3LlSnp7e3n99df9Ps8//zyO47BixQoAVq9ejWVZHDlyxO9z8OBBAGbPnj26Yx0o0CSWbdvkcjksy0IIURVc5/N53njjDY4ePcpNN93E/PnzLxqInQ+8HhgYYNu2bWSzWVatWnVR4BpGX7DRcRwOHjzIjh07WLx4MdN7E/51qdFQi6YNxkN48uB06mwSz1itqoM/ZQYB6TqPIxH3B1y47B3fcMVc6UEAVrG9yP1c1i4gWl/sOC7PlS7W0NzpYmd1pfahcLs4OiRa5Nqu1D503VBalHGos9pzdgNEpjZUWLYITkfKz1cvlkTVFQwnU3X5WJ1acUJieJnXernrw9tN6Qwu54+gaF3hWg0z49CXkJhFRTNjMXcdsRjki6bbtu0+FHb8UJ59v+wk958/wXrm/yrb/uCmJofz+kLjNlRVpampifnz5/Oud72Ld7/73f7nV0dHB7/+9a955ZVXOHToED09PVjW2F1zX8x+XAmlUqkSeH2lrvdGo5UrV/LWW2+VmBq2bNlCXV0dS5YsGfV6AgW6GAV2syuhUUWFRJHdQcGjK6VqUSGTBVwbEcV1XE8gcH25izOOVpM9A9sD2O3tEgMmVIQIuAAb3Z3Eq7rqO7CDCJFxogLApuDAvlojREbSQw89xD333MNNN93EzTffzPr160mlUn41+k984hO0t7fzxBNPAPDpT3+a9773vTz11FPccccdfP/73+e1117jm9/8JuCCpQcffJAvf/nLLFy4kLlz5/KFL3yB6dOnc9dddwGug/r222/nvvvuY8OGDZimybp161i7di3Tp7uOtjVr1nDjjTfyp3/6p6xfvx7HcXjggQf43d/93RI3dqBAV5uklFiWxdGjR4nH49xwww1VAVc8Hmfnzp00NDSwatWqS+YcFEIghPAd39XGefLkSfbv38+cOXNYsGDBJQFxoynYmM1m2blzJ6ZpsnLlSmpqajhZlOtqp9IIoKFOIqU7Pcrm3OuS0p0oZF6LooKLEZ2QapLLgV5fg2EmS74+igFysVO5Unu1oonV2iN1OoqmVG0vg88jtg8CYtVQynKui+H2UGf1YHsOKIfTbrvrDFdj4TJnNbiA2co5hBojlFjcKcBtQ8HKOxhKDvdZveJltcFxVTgdfHgdq2ymMaIqmqGgqRUaC85rUbxin2i7vxzH4ZUfnaHz6CCdtiz3R1VdkG2abpSIpkGmwNc1HWqi7nV8qDGEkqv+hOpkgNfFmdcXK13XaWlp8XP68/k8iUSCRCLBoUOHyGaz1NbW+s7s+vr6Sxb1MdFiQ9LpdFkR3itxvQfu03LxeJzjx49j2zY7duwAYMGCBdTU1PB7v/d7LFmyhD/+4z/mySefpLOzk0ceeYQHHnjgisXEBLr6FMzUL7dGCa5ZvDiICrlCGi7jerKA64bp4UkZFbKvK8O+ywiuPV0tAHvBQjHhMrChMsAWiggA9nhRAWCLutj4ycAuckiPybrPUx/96Efp7u7m0UcfpbOzk6VLl7J582a/WM7x48dLJp6rVq1i48aNPPLIIzz88MMsXLiQTZs2cd111/l9PvvZz5JKpbj//vvp7e3l1ltvZfPmzSX5ut/73vdYt24dH/jAB1AUhQ9/+MM8/fTTfruiKPz4xz/mz//8z3nPe95DLBbj93//93nqqUsf1RQo0ESR4ziYpuk7j03TrBoTcvjwYY4ePcqiRYuYOXPmJYdgw8V3WJbFnj17OHfuHDfeeCNTpky5LNsFOHfuHDt37qS5uZnly5f7ebu5Y8cLy4NjDlJqx4FMdtBVrYVUwrpNPg9KNEquL+2DaygUcwRmLw7TeN0Ujv9naTzaiHC6sTrcVjRRskwZfB7qrK4ZyVmtjtBeDKfLC+OVtFeB04PtFZzXheXDUxsqnn+hqEY6YRZc1OWuWSOqYlsOoWwfUFpYVNUFiiaI1WsVb2Z48DpSq4JT2XkdazIQlI/Lj/aqwK492TmHxe+dQn1Lku5jGfriFrYFuuEuZxZFkXv/jsbc4p4Sd7qeTkoiUZv9L/4nsRnzfOB6MQVRx5vG0rFsGAZTp071r1cymQy9vb3E43H27t2LZVnU19f7MLu2tvaCxzKRCjaC67weWoz3Sl3vPfroo3znO9/x/79s2TIAfvnLX/K+970PVVX5yU9+wqc+9SlWrlxJLBbjnnvu4fHHHx+TYxMoUCUFs/TLqWJwrar+JLwSuA6KM14ZjVSccbKA68lYnPFKgWtPVwPAnqhFHKEcYJs9maCI43iSI92btvv2jR+APc60bt061q1bV7HthRdeKHvt7rvv5u677666PiEEjz/++LATj6amJjZu3DjsuKZPn86PfvSjYfsECnQ1SEpZAq4VRUHTtIoQ13Md5/N5VqxYUZJ/fymlqmrF7ff397Njxw4ikQirV6++5M65avBaSsmRI0fo6Ohg8eLFtLe3l4A/s6vbXV4Dq2CWleEY/Z2pEmeulbNJ5qCmBrLZPKriwkbveko1VJa+r46ZNzRw+lj5RdbIzuvqsSHRBr1kzJXai1UOt6s7r7WIjh6p7qyONJUX7yzOlR66brfdXV6JGBjh8u9OL9oj3BSlkj3aW384dZbBK9mi9qiKUEXFzGo3c1t1oXklOB1WUVRBKKoiK8ytjKhKzRTDjQZRFTf9rXCXwn8Pik4MtT4GtokoON+lI6lvDVPfGmZxoc/u/+zizKE0ju1e2xafV5oG6YK3J+ua1Xl9cw+19YKF/X8HM2ay5457sWybhoYGmpqayOVyEwqYVtLlzO2ORCJEIhGmTZuGlJJ0Ou07s48fP46UkoaGBh9m19TUjHpsEy02JJlMMm/evLLXr8T13re//W2+/e1vDzve2bNn87Of/WzYPsXKZrPk8xM/AtcwjAsunBzo0iqYoV8uBeB63GskcA0E4PoyaiKBa0+THWCrujJpAHbfS6eof3d7ALDHkUQ0hhwnAPtyFGwMFCjQ5FG1ooyVIO7Zs2d56623aG1tLXEdj4WGbl9KyYkTJzhw4MAlKQpZTUKIMqdtLpdj165dZDIZbrnlFmpra8uWM3v7ANCjIay8Sw81TOpqB2NDHAcU3XVeJ5Mw1A2sqjBlTh1CcSG3YubKtjMcnPaiKjyNCJ9rhzqrywsulrZXd1ZHmqPlzuqi7VeC0yXLxyrAac9Z3VpfETD77VY/UP6eGFG3ZoihVM4qDsU0jBg4FeC0t3ysXkdmyt8HoQjqp4ULGemVltWITTEQisOML3+E0OJ2Ur85QPLF/SjxBOA+yOyvr7B7asy9GaMMuT5948dnOL6/tGJjKARCAU2lcD6VysxLcilJPgtNA2dYuXA2mZomEokE8XiceDyOEALLsnzgGomUO+THs64U9BVCEIvFiMVizJgxAyklyWTSh9kdHR1+gUjv2Eaj5X8jnmzbnlCxIZlMhlgsdqWHMSbKZrNMi9TQywSY4I6gtrY2Ojo6zgtgP/vss/z93/89nZ2d3HDDDTzzzDPcfPPNVfv/8Ic/5Atf+AJHjx5l4cKF/N3f/R0f/OAH/XYpJY899hj/+I//SG9vL6tXr+Yb3/gGCxcu9Pv87d/+Lf/+7/8OwKxZs+jt7S3bzvHjx/nUpz7FL3/5S2pqarjnnnt44oknxvQ65FJqYoxyoisA1+NeowHX4fn1JPeeu5LDPC8F4PrKKADY41s+wLYIAPY41HgC2IECBQo0Gnlua++R9WKwoqqqD7Qdx+HAgQOcPHmSd7zjHX52/FiqGF6bpsnu3bvp7e1l+fLlNDWVu2jHYrswmOvd2NjIsmXLKk6Urd5e7ILdVYvo0JtzCzBm834xxlDInTY50SikBhCi3DlrWXD2YIKzB0H5RYL6Fp3olDC53iyO7YLKYrf1iLEfZQUTh7RHR2gvckbrdRG00DDO6sZI2XEpXj5cUw7mvPGrER1NL78O9paPRmVJcUNPvrNapqkEr0NRjWi9XjGzGlw4rYdUcLIV20NRjUi9Rjpdub1pZgSkRG9pgCGgS9UFda0hwoumEXnnLABq37eE2vctIfPtX0BPr3uueJLeOedW6BZF1wjHDqY4daTcBWrbICRkMy78DoXcc0goIG2orXFfz6dzCEVHHN1DzS2/T01NDTNnzuTAgQNYlkU0GqWrq4uDBw8SCoV82NrU1HTJcuzHSpcy8/piJISgtraW2tpaZs2aheM4DAwMEI/HOXv2LIcPH0bXdf/YNjY2lgDFiei8nqzwOp/P04vN18VcIkyc92SoMjis6+wgn8+PGl7/4Ac/4KGHHmLDhg2sWLGC9evXc9ttt3HgwAFaW1vL+r/88st87GMf44knnuBDH/oQGzdu5K677uKNN97w41+efPJJnn76ab7zne/4ueW33XYbe/fu9ceVz+e56667eOWVVyqOy7Zt7rjjDtra2nj55Zc5c+YMn/jEJ9B1nf/23/7bBR6hy6tgZj7WCsD1uNdowXXNstYJA68DcH1lFQDs8S3HdAjNiGF2ZwKAPQ41LgD2OMu8DhQo0PiTlBLbtrEsy4cmQx2BHsRNpVLs3LkTcDNKLxew8Lbf19fHjh07iMVirF69esxhmue8llLS0dHBkSNHRsz1zrz6ymDsRyH2QdcpuS7K5gpF9VIDhe2406h83r2+GlrM0XEgl3FYensLR37TQ/Jcnki9XvIEjKop6BEVM+NuaKi7WVHd6It82m2PDYHbJe1CEKkf0l60/khzTdl+a8Zg0cNwXflcUI+oLkh1IBwqtyd7cDrcEEJUuBT24HiEDNKpAMcL8F0PKUhHlj0dZMTc3OlK4Btcd3S0QcfszFRsr28Lo6oCvS5asb1pRhRNlYiWehiIl7SJwvEU9eXHTTpOSRK2VMQgvBYuvC4e8exra5gxP8q5Y2nOHs3QeSiFbTrk80URNRKyBcYejULGhJzp3iEZ6LFobM5hHDmMNusY6vTZ/rrD4TBz585l7ty52LZNb28viUSCEydOsHfvXmKxGE1NTTQ2NtLQ0DDuXI7jFfoqikJ9fT319fX+se3r6yORSHDq1Cn2799POBz2QbZlWRPKeZ1KpSo+gTKZFFMUomLivCdDpUiG3lMbUV/96le57777/CKbGzZs4Kc//Snf+ta3+NznPlfW/2tf+xq33347n/nMZwD40pe+xJYtW/j617/Ohg0bkFKyfv16HnnkEe68804AnnvuOaZOncqmTZtYu3YtAH/zN39Df38/Dz/8cMVx/eIXv2Dv3r3853/+J1OnTmXp0qV86Utf4r/+1//KF7/4xXF/kw0CeD22CsD1uNf5gOuJ8vjX1QSuT/1mF4dToXEFrj0FAHt8q/7Wdvp+fSoA2ONU4wJgBwoUKFAVVYsJGSpVVcnn87z88svMnDmTa6655rJCIiEEnZ2ddHZ2Mn/+fObOnXtZrmcVRcE0Td544w2SySQ333wz9fX1wy6TeWsnTuF6Ti1gR7Xo6zebLYDrIknpTrcQKpZpI4Sbdx3SbHI5qJ+isuLudoyIihZyj/tQZzW40SGD8LpCe63mw+tK0R3hGrc9NKXGB++V1h9uqOzcC9VoWPE8lYx9QghCMQ3LBE1YQGk+uaopaCGFaMiu7KyOuLEfoahSuWhiTCVcq7m54RXgdSiqEWs0kE5lOB0qZFoneysDqsYZEYQm0OdPh0xPWXu4TsPOWiiYFZZ291+EK2Sye9nX3j4JBeEUw2vKznVVFbTOi9E6L0YoJDjwSj+6AWEFcrnBmx+hMKTT7r/TKXf9b+/Pc/xwngVv/w+m/XwT4U9+Gu29/0dZwUZVVZkyZYpfANU0TT8G49ChQ2SzWerq6nzgWlz88UrpcmZeX4xUVaWpqcl/asSyLP9GwbFjx8jn8+zbt48pU6b4x3e83SgoViqVmrTOa0+KAhMEQ1SUB6/7+/tLXg+FQhVrReTzeV5//XU+//nPD65DUVizZg3btm2ruI1t27bx0EMPlbx22223sWnTJgA6Ojro7OxkzZo1fnt9fT0rVqxg27ZtPrweSdu2beP666/3i3962/nUpz7Fnj17/CKd41nj9695oisA1+NeAbgeX7oQcN3yV5/HfuypKz30qvIAtpFKwjtmBgB7HEloSgCwx7muKMAWytgBcTH+/z4CBQpUXbZtlxRlrHaNaFkWR44cwbIsbrzxxoqPC4+lTNMkm82SzWa56aabaGxsvGzbzufzdHV10dTUxKpVq9BHMdfJHz40eO1juyBT83ioqhAOO4RC4EiBqkqSSdeZncmA47gLSunmXFuFYo7pAYc9L/Qw7Zpa34VbET7Xagx05wrt5WMN1WjQlUNoasUCj6EaDc7mCDdXdlGGalQGussjSvz2mEoqDiGZBsqLd4ZiGrrtVI3uCMU0IjVqRXgtFIERUQlFRGW4HVapaTaQkqpwO9ZkYCfKM6sBYs0GRlglOmtKxfZInY5j2hAyoAL/FkIgEShVYkcAhFHhuBX2RXrfqYrC0IvnCruD4zi8taWHjl1uZcZit75uuNEz3vS9eHW6AdEIZLIKRp0BJw4WtiGHnSfquk5ra6v/95/NZonH4yQSCU6fPo1lWX6mc1NT03kVKLxUGi+xIecrTdNobm6mubkZcIsZtre3k8lkOHLkCOl0uuxGwXhxZnvFKmtqyp8qmEyaFPAamDlzZsnrjz32GF/84hfL+vf09GDbdgkgBpg6dSr79++vuI3Ozs6K/Ts7O/1277VqfUajatsp3sZ4VzAbHwuNAlxL20F2x6H7N1d6tFelhoLrsz8/6v5bESiaOxFxbIfk3nMTMioknZYcPmIj30pd6WGNShcUFZIKjWtw7SmXs9h1Ik0+lmCiO7Bf+o8KlWxwL/Tb28EATh1K074wOu4B9pnv7vX/regKigWJ549jm7Y7ORRQv6gJoyEcAOzLJHvrC5UbFIGIGIhUCvnKK3DzzYEDO1CgQJddUkosy8KyLB/2VINM/f397NixA13XEUJcdnDd29vLjh07AFiwYMFlA9dSSo4dO0ZPT4+fbz1aEGefPonjuNcUdtbNcRCF+ActYmAls66zWkikA5GI68aORsFUIuT63et6xVAJqV4xR8mx3WmO7U4jFJj1jlhV57Wnas5qgFBrfcWiu357XZhKhNkvimj2AeUO9FCNhh5WBmF92fIqQipVoztCMZVwrDK8BqibGkJVFR/4Fksogsb2KFhZ97t1yPg9uO1EKztEI7U60pHYDc1gxyv2QYKiVX9K0glF3PzyKu2igpvdq/AoI1GQOaSi+DEi0jvnCueP+6L7u/+siZWXRGoUMsnBGBZdd6/LM+nBTWgaaLo7tY9FXQhnZix3ld1nCqsdHl4PVTgcZvr06UyfPh0pJalUyndmHz161C9Q6MWMXI7ij+M1NuR8JKXEcRxaWlqIRNx4nGw26x/bffv2kc/nqa+v92F2XV3dFd3vVCo1+eG1mODwuvD7xIkT1NUN3lis5LoONPYKZuKXWqMF15nyghGBLo8qOa6hHFw7VoWy1+NUQ8H16TOV3QbjUZMh43okTfYIEcuCU6egvV1i6GJCObChqIijoqDqqg+w+w7EaX3frMCBfaXlSPc7M2IgVOWyOLCFKhBjlE09VusNFCjQ2MlxHCzLGjEmxIO3hw4dYt68eUybNo0XX3zxvAHXhUpKydGjRzl8+DALFiygp6fnssEZryBkX18fU6dOJRQKndc+O30JF16HNRzLO85um2roWLjOXKlqZFOWHyGSy4Fn6dU0CDVEsfoGytY/Y3GMG363hXR/+RwsVHBTq7EweqT8eHmO6dCUas7qApy2+qjknPbgtqFaZW3e8pE6vTqcrtFcaF/l2jcU0wjFqsPtphlRJCZKJQczbtFEmVHd71W7NL5DKG5sSTYz/HnkxGLQXxleS0BzqhtqpBECKju7ASpG5hb2VYTCbhh60bnm/VNSDK/dX7WtEZb/Fxc8JQfgzN4Ep/f0MdAnMYckl1iWe06ZJvT2ulN707Y48nofbcmDhB79FOHl70EsXVV17MNJCEFNTY1f/LG4QKFX/NEwDB9kNzY2jgk0myzwGihxVofDYaZNm8a0adOQUpLJZHyYffLkSRzH8WH2lXC9XxXwepI4r+vq6krgdTU1NzejqipdXV0lr3d1ddHW1lZxmba2tmH7e7+7urqYNm1aSZ+lS5eOdldoa2srK+bobbfa2Mabgln4pdQoo0Jkd5W70oHGXNWiQiYLuDYiiuu4niBc92oA156uKoANkwZgBxEi40TFADvIwA4UKNBlkufmM03TB9DV4EY+n+ett95iYGCA5cuX09TURD7vglLHccb8cfXi7b/rXe+ioaGBRCKB44z9NW1xQchVq1bR0dHhg/7RSEqJyGdxHIjGDKxUpsSJq2nCR5tKJIJIl8NpTXWvRayzbpuqQjgMWlhh1g0NzF/uOp4jtdWd16HWhorvrxcVEnaSVIz18OC0rAxgQzUaRlStGuUXimlE6rVhnNUamuJUba9tDaFpEtWonjstcxoiEgFZAd7HNPJ5swQAD5VdN4WKuR8FqaFhzm8hUJ1sVWc1upvLXVWVvtI957VuQBZk0fe+vx3NAJlFKgLhHTtV9Qs71tS6Lu3EObctHAZEwYGdcRM+i53Ytg0D/ZDclyfRdYYb3pelmRy9y1YPM/jRq1KBwkrFHz3YeqmKP06UzOvhVHxjsZKEEESjUaLRKO3t7RVd70II/yZBY2Mj0Wh0zI6LbdtkMpkAXo9zKeeJHAzDYPny5WzdupW77roLcP++tm7dyrp16yous3LlSrZu3cqDDz7ov7ZlyxZWrlwJwNy5c2lra2Pr1q0+rO7v72f79u186lOfGvXYVq5cyd/+7d9y9uxZ/2mwLVu2UFdXx5IlS85vR6+Qghn4pdJ5ZFwHUSFXRsNlXE8WcN0wPTwpo0L2T3Bw7elqAdgLFooJl4ENlQG2UEQAsMeLCgBb1MXGPgN7LJ9znMhX8YECXUUaWpRxOHAdj8fZuXMn9fX1rFq1CsNwoyc8kGLb9pjC60Qiwc6dO6mrq2P16tV+xrSiKGMKr6WUnDhxggMHDjBv3jzmzZuHEMIv2Dha5Q7sRwiXRxphhXy/xDCgEGWNKgYvgmRygHDIzR9WVcibkBdhUvHSzGTbdqdfNvDW83GOvNZH24IYLbMjtMwKoxmD3xEevA6reSBSNj4fbtuVM6m99mrR3qEajWh9dWd1uEYjOpzzOqahqzaKVvn8a5oRQeYs1HC1TG0N07YLNuLKT/9KAFH9XLHr6yGbqZztISWqOsxTxZpayLau0qxYDEevRaU8lYJTR+qFNmWwj/DWFQq52TLFUlSwTWzb4a2Xkhx9NeE3eV1V1X0vpXTnKwjIF+5L6LobIQJg1OhYmYExA5zDFX88fPgwmUyG2tpa35l9ocUfJ2rmdbG8z7nR7kc113sikaC7u5vDhw+jaVoJzPbiSC6FUil3vh7A6/Gt84XXAA899BD33HMPN910EzfffDPr168nlUpx7733AvCJT3yC9vZ2nnjiCQA+/elP8973vpennnqKO+64g+9///u89tprfPOb3wTcc/XBBx/ky1/+MgsXLmTu3Ll84QtfYPr06T4gBzh+/DjHjx8H3GuO4uiwmpoafu/3fo8lS5bwx3/8xzz55JN0dnbyyCOP8MADD0yYGJRg9n0pFBRnHPcaqTjjZAHXk7E44/6uDHsnAbj2dDUA7IlaxBHKAbbZkwmKOI4nOdK9CXwlijgGChToqpHntrZte9hsayklR44coaOjg2uuuYZZs2aV9PWA9VgBZCklHR0dHDlyhIULFzJ79uyS7Y8lvLYsiz179hCPx32n+YVuN/36a0ABFqo2tg2GIfzrHmGXg3DHcfunUpDPZ11Iogp0TfpZ2JkMOHl3HOl+m7ff6OftN/tZcmsj19zS4K/Liw0JOSmqZVID6HoV53SNRqhGq2pcHtlZrRKpU1HUKs7qlhCYVtXYKSOqYUkHJxQBhrlpoCpVm6WqI+QwF5qxqJvsUeVSPGyXu+EHtzu8s1rDGt55XeHGj3TcUBCEV7ixwgo8V7JQcG9j4JI0270xMmNRiHC0ibMdGRInM0jHzbgWuNP34vsvQkA46m5O4pq3M0kHFRNRbM8eQ1Uq/phIJIjH4xdV/HEyxIZ47vEL3Y9i1/ucOXOwbZv+/n4SiQRnzpzhwIEDhEKhEph9McDvaoHXYoLDa3EB6OGjH/0o3d3dPProo3R2drJ06VI2b97sF0c8fvx4yXm6atUqNm7cyCOPPMLDDz/MwoUL2bRpE9ddd53f57Of/SypVIr777+f3t5ebr31VjZv3kw4HPb7PProo3znO98BIJlMsmzZMgB++ctf8r73vQ9VVfnJT37Cpz71KVauXEksFuOee+7h8ccfv5BDc0UUzLwvVgG4HvcaCVwDAbi+jLqawbWnyQ6wVV2ZNAC776VT1L+7PQDY40giGkOONcBWhfszFgoyrwMFGreSUmLbNpZl+UCnGvzJZrPs3LmTfD7PihUrKuZhem7t84nQGK3y+Ty7du0ilUpx8803U19fDl0VRRmTbQ8MDLBjxw7C4TCrVq0qgzhCCD+DdjTK7duDbbvX4Tp5bBt0A7JZ6QJhy3X1KoqfFoEQEE8M1nhxHHAciWVCTY37NRCNgiUF2ZTbyYgoLL+jhalzoyXbVzUFPaygG5Xfa1VTMKIqWhW4rBkKdVNDVTOp9bBCTZOBUiXz2ohpxJoMtKpwWsXOShxzhPfS0CkLbi5IAqJKrAmAU1cPIkM1Oq3qQHGGdPG6hUAVFtVmUm7BxWGc1cIZtp1KBRu9N96b/wi3jywapvAWKwDrwsbcl0IGzdMUmqeFuPbmevJ5h7d+dppzp0ysCm+TqkKm6OFWRcCbW89R36Ayu+t+Mu9YTOSxDdX3YQw0NNM5nU4Tj8fLYjCGK/4opZwUzmvvRuOlkqqqPqQG92ZdX18fiUSC48ePl0S4NDY20tDQ4D/xMhqlUilCodB5LTMRpYiJ7SNRLhAPrVu3rmpMyAsvvFD22t13383dd99ddX1CCB5//PFhQfO3v/1tnn76aerr6+nr66t4TTJ79mx+9rOfjbwD41TBrPtiFIDrca/RgOvw/HqSe89dyWGelwJwPTkUAOzxLR9gWwQAexzqsgDsQIECXVUaGhMyHLg+e/Ysb731Fq2trSxfvnzY3FlVVS+5+9mLKWloaGDVqlVVAchYOK9PnjzJvn37mDNnDgsWLKh4jEazXXPXq6T+5Vm02fPJH9iHaQ4+Yu44rss5nZLoOjiOSyMVTeDkJZrmMsgpUyCddn/c7bpJEclk8ZYkRkQh1qAx/ZoYdc1GxfGEa3X0Yb7OG9sjDBLQcjW1RxDZypnQQgga28NUu4BTFIER07Ezw7impUSGIlAFEUsJynDPuEuJMoyNUMZiYFbPtDZIV+XLYqR5iJDDO6sFJRnnZdKrx4Z4K5Zq4XteCITf5ln3B68B/NNVM8AcpNTH96Y4cWjw+HuZ6XkTQsbQc8p9ECzZL8G2sPVatHMn3DFdoexoIQSxWIxYLFYWgzFc8Ufv73SiZ16PdV0BTdOqRrgcOXKEdDpNbW1tCcwebjypVIpYLDbhj/tIUpSJfQk+gYc+KRW8HxeqAFyPe40WXNcsa72SwzwvBeB6cskD2HuPJjjQY3E6M4tU9BpoX4BYtIDwO9toWtZCy8JaVE1gGDCjXVR6enJcygPYqj6YgW2bE+cJB8d00FsiSMuh76VTmD0ZPwNbRDSQYJ9OIjOVnVSBxlYiGnMjRDRtEGBbFqgFgC3EIMA+T3gjFDGmP4ECBRpfchyHXC6HZVn+o+eVoILjOOzbt4+dO3eyePFirr/++hELpqmqesncz15Myeuvv878+fNZunTpsM69Swmvbdvmrbfe4uDBgyxbtoyFCxdWBS9CCLRTHfT+9T0MPPlfyb/yqxIndvpfnqH3iw9iHj5EZutm7JPH8SKZbdtx40N0Cg5sgVO4FtQLzme9YDB2bAiHoLnZdVuHQpCvEL1cO0WntyvPnl8l+PmGE2z91kneev4cZ48Owtpoo446DPxtnBFhGLxKw/Qwsemxqu1GTB8ZVA3HngE5UkzBME/2OJHosFxVhIafr+pWX/VGpXoevNt8kedgpb+xoc5+MQivvYKMXgxKpUiRIp7Nvlf62L2lp6TdtiGTddF4MulO96OxQgKKcH/X1blDy/bl3ZsLPacueBcvtbwYjDlz5nDjjTfynve8h8WLF6PrOidOnOA3v/kN27dv59ChQ8DYRRtdLl1q5/VI8iJcFi1axC233MLq1auZOXMmpmmyf/9+XnzxRV5//XXefvvtioVzk8kk0Wi0bL3PPvssc+bMIRwOs2LFCl555ZVhx/HDH/6Qa6+9lnA4zPXXX1/mqpVS8uijjzJt2jQikQhr1qzx33NP8Xicj3/849TV1dHQ0MAnP/lJkkPu1vz85z/nlltuoba2lpaWFj784Q9z9OjREY+TB68n8k+g8aPALnYhCsD1uNf5gOuJcsfzagLXJ3+zi8Op0KQG154CB/b4Vv2t7fT9+hRmdyZwYI9DBQ7sQIECXYy8mBDTNP1H56tdF6ZSKXbu3Am4GZWxWHVQWaxLFd2Ry+XYtWsXmUymakzJUKmqilUpA+E8lUwm2bFjB7qus2rVKsLhMPbpYyTXP4aI1WKsXoPxnt9HKRSqDL3w77T9+w8wHYl55DDZbb9GqArq9HaUaJT8gQMl6xdCYltuVIgsuKw1vVDAUXezq2EQOA79KLftUmdsOOxCRcsCPSQ4d7I0LmPgnImZc5h+zeB72DQjit1THdA2tkewhnnLjahGPjdCkcrhLmulxFGHv46QYWPwYFSQMswz7jIaBZGt2q6qdlXXsJQSTRHY1aYd3nKVU0Xcv6lhnddiWMdypYKNnolc+tC6yHntudO9dZacMF7cyOAri2+uZ8Y1UbpP5Dh7wuHs/nOuUUQO3gyxbUgXYkMiEfd123F/kt056hs19B99G+2m96LeuBoxzq43VFWlqanJz6b3nMPnzrlPH7/88svU1dX5MSMXWvzxSmmsndcjKRQK0dbWRltbG1JKstmsH+Fy6tQpbNumoaGBo0ePMmXKFAYGBsoyyX/wgx/w0EMPsWHDBlasWMH69eu57bbbOHDggJ9zXqyXX36Zj33sYzzxxBN86EMfYuPGjdx111288cYbfl7yk08+ydNPP813vvMdv9Dfbbfdxt69e/285I9//OOcOXOGLVu2YJom9957L/fffz8bN24EoKOjgzvvvJOHHnqI733ve/T19fGXf/mX/OEf/iFvvPHGsMdluELHE0ETeeyTUcFM+3wVgOtxrwBcjy9dCLhu+avPYz/21JUe+mWTB7CNdBKWzAwA9jiS0JQAYI9zjQnAVhX3Zyw0VusNFCjQeclxHCzLGlVMyOnTp9mzZw8zZsxg0aJF5wV1LkVsyLlz59i1axdNTU0sW7ZsRLe3p0vhvPb2fdasWSxcuBBFUchv3UT///NVZCGDObfjDfj//z1qSwtqczPqvr1lEFM6Dvbpk1gFY4IwdNSaMGa8339QRjcEtoMfC+I4LtBOptyHaqQsxIcog5TUtGBgSK3AbBaMiEARkBqQ1E81EFKSz0vSvRZTZoZ5139pJRwbhF0N7WHy4eoXVXpYxR6pZsFInosRcsCd2jqgSvE/CULXoBq7VhRU7KpDECEDZHV4bchU9egOH05Xo9NVV3u+nSqrArz2xiG82JDiOxsFp7ekeNzeYoW/B6f0pk5tg05tg8686+FYm83+l3vdYnMq5IoOmxEavH8w0O/+Tu63OHG0j/knfkbbqy8S/txXEAvfecG7eznkOYfr6uo4c+YMK1eupLe3l3g8zp49e7Asi/r6ej9mpLa2dlzPm8dT0UkhBJFIhPb2dtrb25FSkkqlSCQS/Pf//t/50Y9+hGVZhMNhnnnmGd7//vezZMkSvvrVr3Lfffdx7733ArBhwwZ++tOf8q1vfYvPfe5zZdv52te+xu23385nPvMZAL70pS+xZcsWvv71r7NhwwaklKxfv55HHnmEO++8E4DnnnuOqVOnsmnTJtauXcu+ffvYvHkzr776KjfddBMAzzzzDB/84Af5yle+wvTp03n99dexbZsvf/nL/jH+67/+a+68805M0xzh6Z+J7RuZwEOflApm2eejUYBraTvI7jh0/+ZKj/aq1FBwffbnR91/KwJFcyclju2Q3HtuwuRcF4PrdFpy+IiNfCs18oLjQBcUFZIKXVXg2lMuZ7HreJp8NMFEd2C/9B/Jiq9rGrS3gwGcOpSmfWF03APsM9/d6/9b0RUUCxLPH8c27UL1I6hf1ITREA4A9mWSvfWFyg2KQEQMRCqFfOUVuPnmwIEdKFCgMkkpcRzHd1sP5wyzLIu9e/fS3d3NDTfcUNH9NpIuxnktpeTw4cMcPXqUa6+9lhkzZpwXQLoYeG3bNvv376ezs7Nk33M/2kD6X/+HD66LBosT78Y+W3iaTBVodRGcgQyOI0FSUtBQ5k2suOuAFkJgO5JIVLgQWx+Mh9Z1NzbEdWW7yyuqC1HDEYHISqa2utnE6TTkclA/LUY6kSGbdfe9r2swS6RldphwjUr3sQytcyKEoi4Y1UMqdqVsZX/3RiDThcJ3w7aPgEKcaGwwwLuCVHUYZ3U4Mli8sIIUXYBZvV2V5ojsvZr8U7IK20YwYub1cO2VnNee/M0VvtelqiK8opWFdcpK8LrK9g7vMdn9fG/Jfgjhzmk0vRRkF7frKiSTAj2qIY/uh3EOrz05juPD1kgkUrH447FjxwD8POempqaKxR+vpC53bMj5SAhBTU0NNTU1fP3rX2f9+vU8/vjjbNq0iZ/+9Kd87nOfo6amhu7ubu666y5/OUVRWLNmDdu2bau43m3btvHQQw+VvHbbbbexadMmwHVMd3Z2smbNGr+9vr6eFStWsG3bNtauXcu2bdtoaGjwwTXAmjVrUBSF7du38wd/8AcsX74cRVH453/+Z/7kT/6EZDLJv/zLv7BmzZoRC04G8DrQpVQwwx6tbAuSmZHBdaZC0Fqgy6JKjmsoB9eONXEyvYaC69NnRjRtjBsFGdfnr8keIWJZcOoUtLdLDF1MKAc2FBVxVBRUXfUBdt+BOK3vmxU4sK+0HOl+B0cMhKqM7MAeTirDZodelCZIZn2gQJNRUkosy/KjNIYD1/39/ezYsYNwOMzq1av9R6zPVxfqvM5ms+zatYtcLudnjZ6vLhRep9NpduzYgRCCVatWEYlE/Da5extGjY5Rq4OhYyYymBkTHJBW0TWcLbESaRRdAUciVDfzXzoO0gYMHVUHq9edOzm2e22Qy0qMsIJUVMDxQXbMEGSz7vrVmA69OaLTomTfTmGa7nVSNAr1LTqWplHTYjBwNo+Vc/dfDSnUNel0H3Pp44k9rhGkvtVgzjtrmbvM/V7wbmhU1EVeotr1jVS3ToMSNqoarwE0WX1ZwgZQPbZEFdYoAHK1DPOiPsOqGr0eftkRVztcJU1/JQV4raiD65MFV3YRPfOLORZ2SoaiiJx70OM9eY7v6K0SfQKpgjdDVd0fRYV8Durr3X3IZ2wc20F0Hh15vONEXlxSsYYr/tjd3c3hw4fRdd0H2V7xxyupKx0bcj7SNI3p06ezePFifvazn5HP5/npT3/KH/7hH5bFQU2dOpX9+/dXXE9nZydTp04t69/Z2em3e68N12foTVlN02hqavL7zJ07l1/84hf80R/9EX/2Z3+GbdusXLmyLF+7kgJ4HehSKphdj1apAYiFho0Kkd3xKz3Kq1bVokImC7g2IorruJ4gXDcA1xeuqwpgw6QB2EGEyDhRMcAeKULECaK9AgW6muS5rT2YW82lJ6Xk+PHjHDx4kLlz5zJ//vyLchheiPO6p6eHXbt20dzczI033jjqmJBK2z5feN3Z2cnu3btpb2+vGJEiU4WMDgkym3fzPGyzAKddY6u0JagKakTFTrpAVdrSd14rmkDEwggnh2M5KIAjXZd1Ng+RWhURMQjVygI9cAhHFbI5ByMikEIHcihFrErRwHQ0zp40ATe7WihQ02QQqRNI3aDn0JB8ESAUVWm/dnT55YXdrg5bR7iMteoaIV0dQKta9RVIQ0cRkqrvpqZUj/0AVJkdgRKPkEs9wqIlv6u1V11++MzrivBaCJDSh9Geu1oWA0zPiW6EgYECW3f720YEJZPDCdegFuB1w+J5vL/5JJmMQ09HmpNv9dHfk8cy3SgaT7bt/hiGu7qBATcRTAqbvpMZws//CnX3fsIfvx/1nbeMsPNXVqOJ2/CKP3oFIG3bpq+vj0QiwYkTJ9i7dy+xWMx3Zjc2Nl7wZ9aFajw7rysplUpRU1MDgGEYrFixAoAbb7zxSg6rojo7O7nvvvu45557+NjHPsbAwACPPvooH/nIR9iyZcvwxVoDeB3oEiqYWY9Wo8i4DqJCroyGy7ieLOC6YXp4UkaF7OvKsC8A12W6WgD2goViwmVgQ2WALRQRAOzxogLAFnWx4TOw09WzP72bn2Oh8fSYbaBAV4O8ooyWZfmgptrfYT6fZ/fu3fT397N8+XK/uNnF6Hyc147jcPjwYY4dO8bixYtpb2+/aHB+Pts+cOAAp06d4rrrrqOtra2sj5QScu41txQKVt7E7HOd0y6cdvsJVSAjIYRmuxUX84OOYEVX3O/RxEBhOQcUUL3PXFVF1xUkknCdhlQBLMIRgd0NsToF23H7ekdGD7vguq+7NMdYOqCFdeKn0thmDs0Q1DQZKCqk+y1mvaOGxbc2lh7jkY73MOZiq7YRGOYp3GikurNagjaMKxtdH3Zsisrw7cOAbWDkgorFv89bF1m0raLzWrpjDrlPBUjdLRZKUdFLOWU29CaQ0xbDuW5kuAasPNg2uboZ6H29pE0L75kGE40QEIkozFxSgxYJ8dqmkygK1NS4p7GZd7FAJCrIpN0jallgAbm4ZPsLKaa0pFn2OybypX+HCQCvz/e9KS7+OH/+fEzT9POyjxw5QiaToba21gfZ9fX1Y+6KnkjOayiF1wDNzc2oqkpXV1dJv66uroqfxQBtbW3D9vd+d3V1MW3atJI+S5cu9fuc9aKeCrIsi3g87i//7LPPUl9fz5NPPun3+e53v8vMmTPZvn07t9xS/RwP4HWgS6ng/RitlKA443jUSMUZJwu4nozFGQNwPbw8gL33aIIDPRanM7NIRa+B9gWIRQsIv7ONpmUttCysRdUEhgEz2gUT5brNsigA60GAbZsT5+/UMR3/gl/VVcyejA+wRUQDCfbpJDJjjbyyQJdejoTFS9ygdQ9gW5Y7qa2pK1QCmwB3egIFCnRRklJimqafbz0cuI7H47z88ssArFq16pKAaxi98zqbzfLqq69y9uxZbrnllvPOt6627dHA60wmw/bt20kkEqxataoqLOHsUaRX4LKmBi2qo9ZESroomuI6rJMZNxIkbyIUELpA0YQLrotVuASMNblzKdt2U5scKQhFFKTqvq4IB9uS6CGB5cHwwrLhmAZ5i9apgvY5Gm0Lw4TrFJrnRek9ncI2C5AxL+ntzNHXnSccUzm1P8Wu/zzH6UMpzJxTsFUPf8yHa7Ybm4eFwGqo+tRbKgLNqQ6vha4Ov25Gcb0xGjB/IYv7cPvC1jtiJnYFeC0kyFAEaloAcNqvd3/XTx1cleKeO15siAzF8Oz6XgxQtK7BX2c+n/P/vfd0E6/822lsywXWyaQbESIlhMIgFMnQ6b8QLuSWtkSLaMh49wg7fuV1KQod6rpOS0sLixYt4pZbbmHlypW0t7eTy+XYu3cvL730Em+++SbHjh2jv79/5Pz4C9BEdF5Ho1H//4ZhsHz5crZu3eq/5jgOW7duZeXKlRXXsXLlypL+AFu2bPH7z507l7a2tpI+/f39bN++3e/jFep8/fXX/T7PP/88juP4bvB0Ol12bL0bBSN9vwhlEGBPxB+vDmyg8aHAEjZaxWoDcD3ONBK4BgJwfRkVgOtLr8nuwFZ1hab2cAFcT2wHdt9Lp6h/dzt6cyRwYI8TiWgUuXiJ+51dyYGdGeaPRBVjmHk9MT7TAwWa6HIch0QiweHDh7nhhhuqgmApJUeOHKGjo4NrrrmGWbNmXdInJEbjvO7u7mbXrl20trayZMmSS+YgHA28Pnv2LG+99RZtbW1ce+21w2/7xN7Boou2ibAcQlGQkTCO6WCmLZx8he2JgjPbq5VnqGhRDTtvoWhu/ENxyoAiLWxHQ9MFjhDoIYEs5BfruiA5YKFHVP8aX9XcNisvsfIWakQSqtHJDlg0zQxjm5L+7hzShlijhmNDb6frkO7YMUDHjgGEAtfcUs+1bbVVC8zY4WgB1Fa5do3FXON1lWZjmEBroWluJni1DqoCovp7qQj7IpzR3iCqLD9a5j3csfE6Vmg+fd2dGORpemlTWZsUAkUtvy6UQiDDtQi7cCOjMF9yaluBfUj3pCtst7C8bsDAEMivDc7jY5Ew9EGqtp30QBJj3jRyb58Be7DIYzRSWlNTCPe+uKa5RRt13d3HdCJPKJZBTfah1NRXPyZXWJUyry9W4XCYadOmlRR/TCQSxOPxsuKPjY2NRKPRi/7MvRQQ/nIqlUqVuKEBHnroIe655x5uuukmbr75ZtavX08qleLee+8F4BOf+ATt7e088cQTAHz605/mve99L0899RR33HEH3//+93nttdf45je/CbhP+j344IN8+ctfZuHChcydO5cvfOELTJ8+3S8MuXjxYm6//Xbuu+8+NmzYgGmarFu3jrVr1zJ9+nQA7rjjDv7hH/6Bxx9/3I8Nefjhh5k9ezbLli0bdj8VMcGd1wGmGFea1LPpJ554gn/9139l//79RCIRVq1axd/93d+xaNGi819ZAK7HlUYDrsPz60nuPXclh3leCsB1oEoKAPb4lg+wLQKAPQ41LMCO1Yy8gkCBAk04eTEhnuP63LlzVcGIVxQxm82yYsWKsmJZl0KqqlZ1XjuOw6FDhzh+/DhLliyhvb39km57OHhdvO13vOMdPqgYTrLrbRfsCii+yJCWJD9g+mBbqAKlxnChnx7GTpRmTcu8jWnZ2PZgZrH3Dnkg2rHBUB1s2yEUVX3mqWkSM2cTm2Jg5QvLFr2/ekyjt1eSSw66aMG93mieHcK2JOm+cpfyNSsaWLSyHqqnSmM3tQI9lY8NoISUYQFuyOxzawhWataHv2GhCIcLt0a7iw6XiT2qvOsLhNvpmTfQc90HmPmvfz8Igos0MHUxoqmtIrwujgHx5DjueSM1A2z3vfRubvh3QfTBNr84ox5CeK95R6J4/YW/lUh9DTctOgWLDPJyIadOSE7/+ggDcbsEXLvbdeNpTBOyGdfYralwbE+Spp5j1H7yLsJL30no818b/iBdIY019C0u/jhjxgwcxyGZTBKPx8uKP3oFIC+k+ONEjw0B+OhHP0p3dzePPvoonZ2dLF26lM2bN/sFF48fP17yXq1atYqNGzfyyCOP8PDDD7Nw4UI2bdrEdddd5/f57Gc/SyqV4v7776e3t5dbb72VzZs3lxQg/t73vse6dev4wAc+gKIofPjDH+bpp5/229///vezceNGnnzySZ588kmi0SgrV65k8+bNJcV8K2nCx4YEqGJcaVLPpH/1q1/xwAMP8K53vQvLsnj44Yf5vd/7Pb+owPlIZjJwsiMA1+NAowXXNctaJwy8DsB1oOEUAOzxLcd0CM2IYXZnAoA9DlUNYA8rRQwWerrUmiCf7YECTUR5MSEeLNZ1vSo49hzHLS0tF1UUcSRVA8iZTIadO3diWRYrV64sAxljue1sNsvOnTsxTfP8th0/5UYNa4obxQQ4ik420V/STdoSeyCHVmtg9acQmiikNUlwwFE1zP40dnoQIisFmOiZbG1Loqo2JhpGWOB4rBEHx5SEoiqZ/lIQGa5VkZqKqg15zxVomBml6+2k/1IophJr0JBI5i2tZ+YS9xhIReBvrGSnwKmphdQ5KiJgCbrIVQe5iuJGnxQKDZa3D58LrWCBGGHuebEFGS/w68mOxDj8+48w70d/gzDLa/RkZyylb9ZNzAjXIlJ9Ze1S05FKFfBYAV5TeHtdGG2WNHkxM+gGwioUCy04r6Wm43vbvUKPFeB18TYNkae+pZ69Z21M03VWe4A6nYbIECe2Y0PehmNHLLpOWly3upbo2aOV920c6EIyry9GiqJQV1dHXV1dWfHHkydPsm/fPqLRKE1NTTQ2NtLQ0IA+CuZi2/ZlLxJ5MUqn0xV51Lp161i3bl3FZV544YWy1+6++27uvvvuqtsRQvD444/z+OOPV+3T1NTExo0bhx3v2rVrWbt27bB9KmksL6cvhyby2CejJs5f+AVo8+bNJf//9re/TWtrK6+//jrvec97zm9lBw+ALgJwfYV1PuB6ohTFuprA9anf7OJwKhSA6wtQALDHt+pvbafv16cCgD1OVRFgt8+50sMKFCjQJZTnti4uyqhpGo7jIKX0rwu9woQnT54cteP4YqSqKrlcqQvYA+dTp05l8eLFY+YYrASve3p62LVrFy0tLecdUSL7E+4/NAWyVmEbNpHmMHbexsrabmyIoaMoDpZXzJFB3KvoAiUSQQibrOkgTQdHSgRu7IXHMKWUCMvGUTR03YXXmj4IeA1DMJBzUDThx5EYIYX+nhxhAQ1zdLSYTiZlk88JzhWBa4BcynZjSRzJ6z/r5shrfbTOidC6IEbTVAOlQsSTEtGrF1wEQnYfVbMxPCpfzbzsXftXWVyIEeDzqJzTF9hBUThwx5eYtfVZjGNvlzXbbTPITJmLU1OLOlAOr6VSuO6pBKIBFG2wz1ANB6+LnNdl/bVil3VBmlE0qIJrvxiaO55Te/Da81RyOm9853U8Rm6agAk5IBRyH0DQddfwnSmKLK+rL/yZpCywTLQ3v4dsuw67+RrQh3erXk5d6biNS1X8caI5r5PJ5JjcsBxvCpzXgS6lrqoZdF+fe6f3ggqwmCbUNQTg+goqANfjSxcCrlv+6vPYjz11pYc+YeUBbCOdhCUzA4A9jiQ0JQDY41xlAPvggep9VYEYo2zqsVpvoEBXq6SUWJaFZXkwdbAoowdlPFdeKpVi586dgPvI9fk+iXkhKgbIxeD8uuuuK8s8HYtte85zKSWHDx/m6NGjLF68mBkzZpz3+mTKjf9QIiHsrAWaAMtBKAItrKGFNcy0ha2GUGTejdYqMiy4BRslmAMIINIYRo1o5Ady5OIu4Pcc2JqhgOPCwbDmXseEogpO4T1VFQczYxOu07EL2dfFHDLbZxJSFfq7LcysQ/30MJrqQutk3KRpeoi+s3lsy91eb1ee3q48B7f3sfjdjSy6paFs/1XVpjp9Fmgyh13VeT18UUPFy7Ou5swWDDu/EcOs2+8wDIjp+MBf03jkN9S98nxZm6yvI9s4C6tpWkV47bmmpWqUtbmve+1axSFKVSt1QBerwutePI3UQyiZ0kgaxxuLEcIjzrKwVd+VDb7LWhYDzyExIwDRqM01f7ic7oNx4jsO4xSKhcZi7qWEJ7MAt8MR132tKu7bmI6b5PrzKP/+b4Rn/if6jKk49bOR9TOwmxfhNM2DauD+MmgsMq8vRl7xx5YWtxBnLpcjHo+TSCTYt28fpmlSX1/vR4zU1tYihJiQBRtra2uv9DDGXAG8DnQpddXMnh3H4cEHH2T16tUlOUBDlcvlStwR/f2Fx+DCkQBcX0EF4Hp86ULBtTqQHHnlgYZVLmfR9Oef4fAzfx8A7HGmAGCPf5UA7P5h7HOBAgWaEHIcx3dbgwv3iq8DvcfIbdvm7Nmz7NmzhxkzZrBo0aLLBjq8zOt0Os3OnTuRUl52cJ7L5di1axeZTIZbbrnlgqCJtE3IZwEQIQNIIUKqHx8ipcRMmlgZGzD95Gg1pmM7CoqVd8F1yUrdKJF8waHtIF0ALQs8Lw+2KVFDknxewQgryML7pjg2jiUJ16pkewvvf9GqQ61ROg+lfVd232l37AhonhXGsST1rQbJhEk+43bSDMGNH2xh+sIYknIWHHIGqudGjwCnfYJTJRNbCDn88qPRMHOg+DXvJdO2gGn/9myFsQkGpr+T2sSRygsXAK9Txdnqw2mt8jzZjwSpAqilpuNUA7iV4kS85A89BMnC0wAe8PfgtRZCWIU5vZd5XTy+wokhheqP0XNqe+eYVDUa6aJxGiyaBtZ75nD81S463hwglyt/DxWlEBuSd3+EANOxSWeSTO/K0ni8j9jttURyu+HsbvRDm5GqgdO0AGvq9ThN85B17RdfePM8dKWd1yMpFApVLP6YSCQ4fvw44BZ/TKfT1NTUlDxlM55VLTZksimA14Eupa6amfMDDzzA7t27+fWvfz1svyeeeIK/+Zu/KXvd6UngvPibsRpeoGFUCVx3fm8fQhEomuuucWyH5N5zEzLjOp2WHD5iI98qf8xuPOqCMq5TocBxfQn187/4AqHjafLRBBM5QuSl/6h+M0PToL0dDJgQAPvMd/eW/F/RFRQLEs8fxzZtvFlw6/tmBQD7Msne+kL1RkUgrepFucb0ansiX8UHCjROJKUsAdfFbutiea/t3buXeDzODTfcQGtr62Udq6IoZDIZXn75ZaZPn86iRYsu2+PtHjh/+eWXaWxsZNmyZReeC3vqANJyLyKE7q5D0RQvwQErYxfAdamEIiBruXnXwr3Rq0Z1rIyJdCTpk4POWSkFagF7ew+pOI5EcRxsW2AYrotW0QYJshFSSBaguMcva9sjSAktcyLET2WxCqAxFFMJxTR6jmdLxhhr1IjW68y4Nkrr3Ki7LqEgZOn3hGH1I6twscHYj8odfDhdVSMDN+lFh1RYVbZxOkd/9yGu+ce/qLhs77XvQ7GyFdu87yWnCnz226vGfgw6qyuOuwCmq0WDSFWrCsap9HrBLS81A2FbBWd14TUPRushRM6bW1XKty6cyx4c1wed2v57oYfBHrxWzcoYB19PkU1Kf2hGqFC0UYJZgNb+fklI9ktyGQtFkbQurIP4AEyPDvaxbcx0H+HdP3D/H6rFbl7k/rRcC5ELeGL8PHS5M68vRkOLP0opGRgY8J3Zx44d48yZMxdd/HGsJaWsWLBxMkpRxIQx51WSUu0DP9AV0VUxa163bh0/+clPePHFF0d8RO7zn/88Dz30kP///v5+Zs6cOdZDDFRF1RzXQ8G1MxyEGGcaCq5Pn6n8dOB4VFCccfxosmdgWxacOgXt7XLCAOxiOaYDugstVF31AXbgwB4nciQya47cL1CgQONOQ4syVgPXAAMDLhjNZDKsXr2acDh82cYJLhjq6upiYGCAG264gba2tsu2bSklJ06cAGDevHnMmjXr4iDVyQPIAjQs8EGEVvhODoXQAS2iIh2Quo7Zl0YNaZi9RXnfEqTpYGdMVF1F2g61c+vJD+TJncugqAJhS6Qoig/RlUIsAIRDYCMI1+uIAlDVNLDyDnpI8evt6SGF+NsuuKyvgcicCDaCbFqSOFEUTFyQEVGJn8rSfTTDrv+MM2VGmJa5UabOCVPXXIjCKMR2yGrHsIhdV7rqHY2zWrobodIaHCPM4Q/9LQu/+9eQzZe1977z/eRjLVXX7ShqaeZzsRQvVqNK7EfhWFd7AtlzVleD2/7r1eC2qoNQKt4wqBgbUugidcMFzpo+WLjRc03rBqLwVIB/OAvrkqrm9/eKOaKHIFd4Ist7j3UDCrw/bk/lt9/eRz45eBFt25ApFG3M5VyY7eVgm6Y7v4vVgKGBlXOQjoSBDE7tfBw9ipVLIU2TSOqUv06RG0A79Rqk4xi7vo+MTsFuuRan+doxycseb7Eh5yMhhF/8sbu7m5kzZ2IYBolEglOnTvnFHz2QPdrij5dDqVTqqnBej2UM3+WQuKhHYQJdak3MT6pRSkrJunXr+Ld/+zeef/555s6dO+IyoVDI/xD0fgJdGQ0XFTIZwLURUSYtuN4fgOvLIg9g7z2a4ECPxenMLFLRa6B9AWLRAsLvbKNpaQstC2tRNdexNKNdVDSxjEd5AFvVhR8hYpsT5+/dMR3f0aLqqjvxVQTKtJgLrCXYp5PIjDXyygJdXnnO67H6CRQo0AXJcRzy+TyWZSGEqAqupZQcO3aM7du3o6oqixcvvuzgOpVK8dvf/tZ/nP1ygut8Ps8bb7zBmTNnAJgxY8ZFuytldwfSdlz46lHiQhFCYbhASAiBogoUabmu7KyFXh9CrR+ENEpIcb//UiZO1sZOmqhCEJkSwfBu5ioqaoFQqro7btuSqKpESgjXqDgF6KjixoeEoop/c754V6UDttDoPJQmcSKDHlFomh6iqT1EKCaYMiNM4nQOu+Deti3J2aMZ9v86Tn93fhAjeyutdhgFw7f7B6ByBykEHe97EGdKZadt6tp3kaufBkY1d7Tuwtkq77NUNGy1yt9AYUx2FXjtA+Eqrn0PXtui8vebHMmZ7Tm+K7VXuGj1Mq8dryijXlSc0R9rkZPajwgprF8PuReZMBgpYoTLiz8Wwf762Y2sumchSz6xmpaV7/Cd9pGIW6hRSneVmYzrvpYSQoXDbVlgmZJMT5aBvXH6/n071vHjGHaWsJ3Erp+F2TgPM9SIBOJaK1ribYS0UVJn0Y++SOi1bxJ+8f8mtO0Z9P0/Ruk5NFhg8iI03mNDRivHcdB13S/8eNNNN/Hud7+b+fPnI4TgyJEjvPTSS7z66qscOXKEeDzu3wC9ErpaMq+FIib8z4Xo2WefZc6cOYTDYVasWMErr7wybP8f/vCHXHvttYTDYa6//np+9rOflbRLKXn00UeZNm0akUiENWvWcOjQoZI+8Xic//P//D8BmDVrFp/85CdJJkufcv75z3/uR4e1tLTw4Q9/mKNHj17QPl4JTfxPqmH0wAMP8N3vfpeNGzdSW1tLZ2cnnZ2dZDLld9wDjS+NlHE9GcB1w/TwpAXXewNwfdk0IsC+YRBgKxMUYLuO68kBsM2eTACwAwUKFOg85RVlzOfzfmGuajA2n8/z5ptv0tHRwfLlywmFQn4m9uXSmTNn2LZtG42NjSxatOiybru3t5eXX34ZIQQrVqwAuCT7L3rPuMUZdQVput9Z3sReaIPvhWVBNpHDGnDhtNmXw+5zXdCKIRC6ijL0KSoFrLSJmXRho6MIRN5EIv37fY4tUaWDbYMRVvxMbRz3WtMICSxvXuCZnDVQGyOc2T/gu3XNjEP8dI6BeJ5wTCebtJgyI0z9VMN3lMcaNN7z8enMWFzhsf6qxusCBK2U0VzQmaUfwZo5r2JbfsZ8BmYsdd2+FSS1QvxBtdxpDxyrlaf3jlBxtCoRCsKLDamybeFlQFdxXhfGpBqV15/O5f0xVFzeixOptG+VXisq2Ihtgm4M5lWjlLZBWR62C7s957WXh20gnFKYKYuOh0DSoJ3jmqmnWX1rmtv/fzOZ0qIgFMHQ+2JCuHEiuSykkjCQhEQCXn1hgIOv9GH3ZrEOnUbJ9iLsHGrfcfTE22j5fuymhdTXxsjXz8HUBm/69Cv1ONkB1J796Ic2E962nsjmz2Bs/wZqx68Q/acuyBE1kWJDhlOlgo1e8cdrrrmGW265hdWrVzNjxgxyuRz79u3jpZde4s033+To0aP09/cjL9PE3LIscrncVREbgrjy8PmiwPUF/G384Ac/4KGHHuKxxx7jjTfe4IYbbuC2227j7NmzFfu//PLLfOxjH+OTn/wkb775JnfddRd33XUXu3fv9vs8+eSTPP3002zYsIHt27cTi8W47bbbyGYHo6A+/vGPs3//fn8ML774Ivfff7/f3tHRwZ133sn73/9+duzYwc9//nN6enr4wz/8w/PexyulSf2s8je+8Q0A3ve+95W8/s///M/8yZ/8yeUfUKBRaTTFGScDuJ4o+U8BuB7/GlWESOF0OzsBI0QmchFHKI0Q6XvpJPXvnhEUcRzvCjKvAwUaNzqfmJBEIsHOnTupq6tj1apVGIbh5z5fDtm2zf79+zlz5gzXX389U6dOpaen57Js33ObHzp0iIULFzJ79mwfxlwSeJ/uRdoSxdCQZr4AcQsxImKwaKMwwmhhCzNftE3VdWU7eQl5FxoKXUGNaiAg053BTA/exNVCCtIEqSroqgQLVFUghOuMDoXAkYJQ7aDT2DAEfXGJUIU/R6hvj5JP28y4rpZkV4beHgsk1E7RMXMOfWddqJrqdbetqIKWeWGapg1CWD/KonDKuaC1wg1nIUnMXoGeHyCy47WyZqexibPX/RcaT7xe8fDKSCFru6q72QPIakV+7kNzTQGrwvmm6sM4q901VoXbfsHGarEi2rBjFwWoncxmqeQrl5ru7lMl53WlmwGFGxaOaoBtISO1ZTDa0UNuG2IwZ0SpALa9o1kM7j2IWaHAI0BOhtn2sx56uwdfUxQIR9ybN4oC2SFeOSndKJFUn40SUnHyErt2GspAJwKJ1KLISANa3HVTenvtRJuxY1MJZfsRydJC07YjsZM9hM7+T3cbxXnZ024AfeRYisnkvB6plsDQ4o+ZTMbPy/aKPzY0NNDU1ERjYyPRaHRMwL7nhr0a4PWEjw25gMzrr371q9x3333ce++9AGzYsIGf/vSnfOtb3+Jzn/tcWf+vfe1r3H777XzmM58B4Etf+hJbtmzh61//Ohs2bEBKyfr163nkkUe48847AXjuueeYOnUqmzZtYu3atezbt4/Nmzfzy1/+kt/5nd9h5cqVPPPMM3zwgx/kK1/5CtOnT+f111/Htm2+/OUv+3/zf/3Xf82dd96JaZrjJlJnOE3qWfLlunsW6NJpNOA6PL9+whRmhABcj1dpmjLqu6lSSuxxfrPkfDKwA4B9+eUDbCsA2IECBQo0Wtm2PWJRRnC/p48cOUJHRwfXXHNNSb7z5YLXyWSSnTt3oigKq1evJhKJ+Nsfa+e3aZrs3r2bvr4+3vWud9HQ0FDSfkm2b2WQjkSpjYCZRxiq74D1TL9CCFQnhxrW0GM6QlMw0xZWxsJJlwJfWXiKyuo30XUVoy2GdCS2dE0qJi6wVbz4EM3NgrbyEjUqMW2VcJ3mw0pVdbDzDpEmA7sAzhVVkO7OATkUoHW6hlZjkE3Z5NPl50TjtBBn385w9u0M+3/TS7hGpWVOlGnzI0y7Jka6aQ7W7BZir/yqbFkZCnH81k8x7zfPVDx8MuqCqqpFEX0H8PBFERkhusMFzeU1HRyh4lSLDfGc1+pIzuxqkSXF2y6XHnbBfE19I3QPGbcQg0UTKxR0FBVjQ9zfPqDWimJD/ONYiAbR9EFXthdfoodQ0gOl6yzZtwoFHgtcwTJq+e1/ZOl9u3RHHMetAWmZ7r+VQv61mXczsDUNamLu8Pq6sjRGNJT+06BHsOpng6KgJLvK9zXSiNa91wXcQsGpnY6jRbDyGcinCac7B4+Vl5ed70foYE1bVba+svVP4MzrYlVyXg8nIQTRaJRoNFpS/DGRSNDd3c3hw4fRNM0H2Y2NjZcseiqVcp9EuSrg9UVEb4wHeWPv7+8veT0UClUsBprP53n99df5/Oc/77+mKApr1qxh27ZtFbexbdu2kpp7ALfddhubNm0CXMd0Z2cna9as8dvr6+tZsWIF27ZtY+3atWzbto2GhgZuvPFGv8+aNWtQFIXt27fzB3/wByxfvhxFUXwjbzKZ5F/+5V9Ys2bNhADXMMnhdaCJpdGC65plrRMGXgfgenxKN9TzvJPuun2scR5XEQDs8S3HdAjNiGF2ZwKAPd6liKq5pJdk3YECBRpWXkyIZVk+XKn2vZ3NZtm1axfZbJYVK1aU1au5HPD69OnT7Nmzh5kzZ3LNNdeUQBRFUcZ0+319fezYsYOamhrfbe7JywW/WHgtsynAcZ3XEQM7m0UJqX72sP/WFNcatCW2tMkncuBIhK4icMDQcNImWl0Iq2+wmKO3LlUT2Dkvo1hBMU2kAC1UyGU2HRTTxpEKoYiCU3DOetfX4RqVXKGoXskpowA1UU4fGIQQsUaNcEzDytsomuDcySzFyiZtuo+mmfvOGlAEh3/v/2LG7h9WPkjRKAhRNXpjEKoOXxRRVgHEfnSHplV2XovhAbKjaNWd1b7zusrYVC+zuvLYLKO1sHxluDcI1isUXyyKEslZNmVrqBgb4p4fjl5wXnuFGwHPSS1VzQW+RqhCMccQ2PHSdRYfd6eC87rwN6RMaeXd7z9C33tv4mxPiOMv7CZ9so9QyC3a6HnnnEIxR4BIFPI5MG0QEga6c4R1Qfb7+wkvaKV+lYIw3c5OqB4ZnQJIpGqg9RzwhyCkgxg4DTVTMcw0wslj18/GESoyHUfP99EbnUaT7OT0if305ttpamqipqam6uen4zho1W6YTCBdrIO8uPjj7NmzsW2b/v5+4vE4p06dYv/+/UQiER9kNzY2XjDwS6VSRCKREZ3ik0GTxXk9c+bMktcfe+wxvvjFL5b19560mjp1asnrU6dO9SM9hqqzs7Ni/87OTr/de224Pq2trSXt3s0Xr8/cuXP5xS9+wR/90R/xZ3/2Z9i2zcqVK8vytcezJv4nVaBJofMB1xMll+tqAtcnf7OLw6nQhALX7sTYqVwSvkhCgKopKIqCpgcA+0progPs+lvb6fv1qQBgBwoUKFAVOY6DZVmjigk5e/Ysb731Fi0tLdx4440VIcxYwmvbttm3bx9dXV3ccMMNZZNHb/tj4byWUnLixAkOHDjA/PnzmTt3bsXjdCngNcf3uOt2HJSQgmVJ1KiGk7dBE4OJCooAWyJxrynyZwdhsDRtJCCEjRrTQUq0+hB21kLm3PdHqpDrybhPKwGKriDy4GgqulGA1KpASLcAXjSm4DigGoqfyGSEFZLn3DgQH4hHVXI5hfiBUvdcKmG5sNGBbNqiYaqBiEXInUuR7rOY0h7ipv+jlUiNhgyHkZoxTG50UVxFBflxFtUAsZfVXC3aw8+dHt55XTVWxCtWqCo+/B1cdnjnte3D6WjlbRdet8LTKrY73tgqOKuL90cLhyFb+h5l8nkiZQMqxIYoOkJKZFHBRu+y3newayGENSTfuiQ2xBvH4HGXfsxI0Xi9PGxVRRHQqJ2jsQ0WrW1i58/ynHk7SywmyeZc97W/T+ogxE4WzN77d5kcPWiyaHmUSG+/D64BlFwf0sri1LSiJo7ixFqRoTqwcyj9Z3Dq2lGSZxC2e46rfcdQcd9fp2k+dYokp8SIaQ7H+vo4evQoiqL4wLWpqcl/KgQmR+a14zhIKS8pDFZV1T9m4OZUJxIJEokEHR0d7N69m9raWv+Y1tfXj3r7qVRqzCJJxpsURUwY/lFJ3thPnDhRcmO8kut6vKuzs5P77ruPe+65h4997GMMDAzw6KOP8pGPfIQtW7ZMiPMxmBkHuuIKwPX40oWA65a/+jz2Y09d6aGPqGJwbeZHN5GV0p1wabo64QC2kUrCO2YGAHscSWhKALAngsQYZl6L8X+eBgp0JSSlxHEcTNN0s5OFGNYtePDgQU6cOMGSJUtob2+vut6xgtfJZJIdO3agaRqrVq0qAULF8pzX3j5dClmWxe7du0kkEixfvpympkpJwoPbv2h4feYg4Mb+Ct1B2g4ipCIzFoqhIr1otQK8VqIGiu2g6FG3YGOmcCMipCBtiZ0sBYcipKAYGvmBfEnNOdUQOCkXrmqKBAc0w/0MtU2JKhzytkK4XsdRBWCiRRSsrINWo7vOXNLUTouhnErSsLSefF+WeFeefFrSOC1Ef08e23Q32tuVB1wo2DwnQrRG5dzJLK2zI3jc1taHjw6QVdzHFIPTShql87pqbIgYKVZkGHitNQBgV4PTBajtOazL1+2B8+G3XbG9KNNaqQT2KwBBK2+6Jn+lCFCbpa55qbjHUeohcLxIkSLntVV4rQCqi8cmikC1L++1ovHaKLz4a+jbUxpwraquyTwUGgTWxRKK+zb1n7Nomw9m7UwUTUekC08WawZq3wm3b+ospFxTit20EKwMTv0syA2gpLrc46DHkOE61Phhd/uAAazQ9mDNXEbPzDuJx+N0dnZy8OBBwuGwH4dhWVbVz66JIu/zbSzjTzRNo6WlhZaWFgByuRyJRIJ4PM6+ffswTZO6ujr/uNbW1lYdTzKZJBYbOY98MmiyxIZ4rvyR1NzcjKqqdHWVRgB1dXXR1tZWcZm2trZh+3u/u7q6mDZtWkmfpUuX+n2GFoS0LIt4PO4v/+yzz1JfX8+TTz7p9/nud7/LzJkz2b59O7fccsuI+3elFcygAl1RBeB6fOlCwbU6kLzSQx9RFwKuPUkJlmn7jy5rEwCS5nIWTX/xWQ7vOcGBHovTmVmkotdA+wLEogWE39lG07IWWhfWomgCw4AZ7aLa06bjTh7AVnXhA2x7nN9U8OQBbL0lgrQkfS+dxOzJIBSBMi3mAmsJ9ukkMlOhKFSgQIECTTJ5RRnz+fyI4DqVSvHb3/6WeDzOqlWrhgXXMDbw+tSpU2zbto3W1lZuvvnmYeGP58a7VLV4BgYGePnllzFNk1WrVg0LruHSwGvZfQxw+auiCLCdQmyIgxLSfBjqTfQVVSBzNoojCdUaRKdH0ZsioAikM+Q4aALVULEH8qhApClM7Zx6aubUo4cKsFEIVGkhFdBjLmS0NAMVia2ohGtVH/5qsTDSlkTaarDtQh52RMPMOiSP9ZHvzVETlrTNC6NogliDTrFVWWiCpvYQPUczHN+d5LUfd/OzZ4/z4jePYH3mQexq3q/C+WqP5Myu6qz2nNlV4LVfsLFauwenK1/I+XC2wvq9dVeD1/jO7AuA08WvV4oNKYLBskJxxkgFyJcuzDuSBUuzpWhgD8lUL2xL6gbCA9V+pIgxGCXiF2csdlk75eMZAq/NnMObB1roe+t02fgQ7moH+t3fugG6DuGw+zbX14GuQS5pYaZM7H17Ed2HQQ8jjRgyVIfdMAdZyCiXgN20ADV+CLX/JGr8MGqqC/QoVvO12A2zYAi8BxC6QE8epL6+nrlz57J8+XLe/e53s3DhQhRFoaOjg+7ubk6dOsWRI0eIx+OXrbjtpZT3+XY5YzhCoRBtbW0sWbKEVatWcfPNN9Pa2srAwAA7d+7kpZdeYteuXZw4cYJUKlXy+Z9KpSpGuTz77LPMmTOHcDjMihUreOWVV4Ydww9/+EOuvfZawuEw119/fVn8g5SSRx99lGnTphGJRFizZg2HDh0q6ROPx/n4xz9OXV0dDQ0NfPKTn/QLShav5ytf+QrXXHMNoVCI9vZ2/vZv/3ZUx8mLDZnIP+cjwzBYvnw5W7du9V9zHIetW7eycuXKisusXLmypD/Ali1b/P5z586lra2tpE9/fz/bt2/3+6xcuZLe3l7efPNNv8/zzz+P4zisWLECgHQ6XXZDxfubGeu6HJdKgaUr0BVTJXDd+b19LsDR3EdEHdshuffchMy4Tqclh4/YyLdSV3pYo9IFZVynQhPKcZ3rz9Gx5W3MdHkhm9Eo0hxl7gfmohoq+UQao/HSFO4YK/38Lx4hdCJNPpZgIkeIvPQf1W+OaBq0t7sOk1OH0rQvjI5rB/aZ7+4t+b+iKyiWQuL549im7c5QBLS+b1bgwL6SUsbQeT0JCiMFCnQp5bmtvYJbw5kVvGzpGTNmsGjRolE57S4lvLYsi71799Ld3c3SpUt9F95I24fzLyhWSSdPnmTfvn3MmTOHBQsWjMrYcSngtR0/DaaN0AoA1ZYutLYkIqTiZC23gKOnomFJAWbSwurP+21qrY7QdaRpIvMO1kDRdZkEO2WSn74A88QeBLh52TmQIQOjMQZn0iBB5EzsSC3hmIqtqCDSKAVQGW4MMXB8YHClBam6wBQ6nW9nS16rnaKj6gJLjxJ/O1F6AKSbtb0gdJSUVeWmsh8bMrzzunqsiOe8rpaJbRTaK18PpG33Bopj1KAOqYooEYNFF/UaFEqdwh5UdqqBcTG8s3owFqTy8s4wzuwSQFxp/RWAZG2sBgdQDfdY92fzRAf6iAkVM1uI4PCLM4Z9UO1HiujlESH+PgpR5NQe3LZfEFJRSfWZ/PZHXQycOwaKoObauRhTGkm//oZbuFG6hRo9ef/2zPOptPuQgtAcMn15zBdOoEY0Gm6TGDVFMF8o2HUzkOEGRCaORHFz4wtywg2ofccH87LDjchokwvaI1E08yRS2u7+FG4waJpGc3Mzzc3NAOzYsQPDMMjlcuzduxfLsmhoaPDjMIbLyx4v8j7fr9Q4hyv+2NPTw5EjR9A0jW3btvlxIUOd1z/4wQ946KGH2LBhAytWrGD9+vXcdtttHDhwoGIc1csvv8zHPvYxnnjiCT70oQ+xceNG7rrrLt544w2uu+46AJ588kmefvppvvOd7zB37ly+8IUvcNttt7F3716/+OTHP/5xzpw5w5YtWzBNk3vvvZf777+fjRs3+tv69Kc/zS9+8Qu+8pWvcP311xOPx4nH42VjqnxsFMQEvu4V4vxvOj/00EPcc8893HTTTdx8882sX7+eVCrFvffeC8AnPvEJ2tvbeeKJJwD3+L73ve/lqaee4o477uD73/8+r732Gt/85jcLYxA8+OCDfPnLX2bhwoX+ezl9+nTuuusuABYvXsztt9/OX/zFXwDw29/+lnXr1rF27VqmT58OwB133ME//MM/8Pjjj/uxIQ8//DCzZ89m2bJlF3uoLouC2XCgK6Jqjuuh4NqxJsZdICgH16fPwCUy2Yy5robijMXgWmgK4fZalFFCTjtjkT09QKYnTcfWDuZ+YC41bTVuLuc4d/tO9gxsy4JTp6C9XWLoYkJFiIBbxBHdhQuqrvoAO4gQCRQo0GSXlBLbtrEsyy+2VQ0+WJbFvn37OHv2bNVs6WpSVRXTvLCb1sUaGBjwQc/q1av9yf9I8oD1xQBk27Z9aL5s2TIfPI12+xe6bcdxOHToEPMyfUjTQYR1HMsGIRCa4jqvDRXLKsSIDH2yTRHkEjmcXNHrEuwBE23xEuxDexGGgTZFRZp57KyNdBRSddNQdu7yGbhRH8JOZpCxKFoBHmsxHSywchItLDGFTqgl6ruIjZCC2e8WhJSWe70amhJh4JxJMlFEFnEjSBxHkuq2MLMJIrUqkQYDadr0nzOZOjfCst9vQTcUktUO5QjO6xEzrwsu22rttu6e81aoFZ29Ze0e/HaMRlQ6ShuL4VElZ7fvrK7m6i6486rAaQ8UV3dmD5N5PSK8rnA9V5h/GFHXKV7b3IKeOovUdHJp1zTUO5CkDrCEim4NiRQpOgbCy7f2tq2H/NDqwSKaBljuORPv6ObV754mly4s50iS+zuADqIxBcty0HR3bmXmwfvoCYUgn3fnhvlCndJsFrZtSdHSrrLsA004vXmoKXqKQ4sgpIN6drc7DjWEXdMGqo5EoPYeRTiDn21KNoHMJ3Fqp6Oc2YdjhBAaaKdexmp7F+iVnxCpr6+nvb0dKSXpdJp4PE4ikSjJy/biMMZjxIjjOKiqOm4g+9Dij47j0NfXx4svvsi//Mu/sG/fPsLhMA888AAf+MAH+J3f+R2++tWvct999/mAc8OGDfz0pz/lW9/6Fp/73OfKtvG1r32N22+/nc985jMAfOlLX2LLli18/etfZ8OGDUgpWb9+PY888gh33nknAM899xxTp05l06ZNrF27ln379rF582ZeffVVbrrpJgCeeeYZPvjBD/KVr3yF6dOns2/fPr7xjW+we/duFi1aBLhO4FEfi4lesNE5/7F/9KMfpbu7m0cffZTOzk6WLl3K5s2b/YKLx48fL7mRvWrVKjZu3MgjjzzCww8/zMKFC9m0aZN/EwLgs5/9LKlUivvvv5/e3l5uvfVWNm/eXHId8r3vfY8/+7M/Y9euXdx99918+MMf5umnn/bb3//+97Nx40aefPJJnnzySaLRKCtXrmTz5s3j8u+6koKZcKDLruGiQiYDuDYiiuu4Hv9cF3AvrmZMcnAtpSwB17EFjaih0X/8aTEDJaSS7ugtAdiqoU6oDGxXkxxgw6QA2F6ESACwr5AC53WgQGMqLyZkNEUZ+/v72blz53lDY0+qqpLNlj9Sfz5jPXnyJPv372fOnDnMnz//vBzU3r5dqPvby9bWdZ1Vq1ad9/57mdvnq1wux44dOzBNk2uEjW05KNEwOLiRIQ7uzdaQirQlakjFztmggIw1Qn8X9qxrCIdPgAJ2MkO+N4eUCtqCxVj7dgIgLRPLq1c3pYVsKIq0QV+4EPPtt8G2UTSwAampKANJZFgnFNEhAVbGQonmsfUYkZYosgA7NWFjZyyMxpA7LiDaEiEXz9A+V0doKql+m96zpl9Hw7t2zwzYZAbcucqUmWFyKZsjr/czdW4EWeVQSjxndWUIIFXXaWlXycS2ddfFb4VnVGzvT7lQNku4vIAh+PC1YqxIcTRHhXY/L1sIpKoNuoyHLF8NTjv+tqs5s6u3l8aGjM55Lb3Mbs8trYVQcRChCPUx9+iEC2A7ZdqEkwPEgGw2S6xoO1LT/bgRD1SjhwYjRTyrtBEC2+LUgRS7X3yVaINOrBGSZpT8Wdel37RqKYntu5D2YJw2FLKvw675WYhyY1MkAlbGdue//Umc2BxkuA5pWyj5JMrAYCyJsHOofccKESKHIVSDHZ3ptqW6EThIoxa1z435IZ+FPBg7foAR+jcyqz+DjE0v2b534xDwHcGxWIyZM2fiOA79/f0kEgnOnDnDgQMHSvKyGxsb0fUqNzQuo4r3YTzKuwHw8MMP8/DDD/OVr3yFn/3sZ2iaxqOPPsrevXuRUvKhD32oZJk1a9awbdu2iuvctm0bDz30UMlrt912G5s2bQKgo6ODzs5O1qxZ47fX19ezYsUKtm3bxtq1a9m2bRsNDQ0+uAZYs2YNiqKwfft2/uAP/oAf//jHzJs3j5/85CfcfvvtSClZs2YNTz755IiRVTB5Mq/PV+vWrWPdunUV21544YWy1+6++27uvvvu6uMQgscff5zHH3+8ap+mpib+6Z/+if/1v/5XWYFJT2vXrmXt2rUj78A4VTALDnRZNVLG9WQA1w3Tw5M7KmQCgmszb5eBaydvk+1MDl4AV5FiaITbYui1IaJzG0oA9vzb50+4Io6uhgfY3RMYYC9YKCZcEUcoB9hmTyYo4hgoUKBJKcdxyOfzI7qtpZQcP36cgwcPMnfuXObPn39BzrqLiQ2xLIs9e/Zw7ty583Y8F+tC3c9eTMqsWbP8nNrLse14PM7OnTuZMmUKyxfORuwALAclHEJaFqJ1OjJsgHIOwiFwJErEwOrLozS3gerhVQFpl0yrQHjODEy1HqEoqDPnYp88OkjzZs/H6jxF5Nxg5IUxowkxdTpmp+skFoaKSOeQ9TGMcMHpnDUR6Rx21CJUq+MZ5YTlvueRlihW0nXNKqoACZleEzBRVJgyI4RtSxqnh0glTN9Rq4UVauo1zp1wb3ycO5Vj/68T6P/6t8xaHOEd72tCKTofPShs6ZVzo51CUUQrUhlOD8aKVIbfkWiUDJCxHBordSh2CVdpc3dseLiNqlfIj/bg9QjO7Crtw8LrotdkpcziSs5rL5Pad7O7cNnNt3bBsxF2j2NNUzNaxo04MAv5HYmBJFEK+eOF14RQOLqznyNvnKJ5TozWmQYNc7LouHD80JYj7HvRXU+m1xtIDtE2hZZlS8h1nUOEQ8hUaSRLKATpovQ7XXffDtuBSNjNvkbCQFeamKEiX9uL8c5FaKTBNrHrZ4IaRuT6EakuHA9cA+QGUHNuNI4TbcbRIqCFsOtnoQyc8V3ZsrYeYTioA8exhsBrr55PJSmKQkNDAw0NDcydOxfLsujt7SUej9PR0cHu3bupq6vzndn19fVXBCJfikimyykpJfPnz+drX/saAG+++SY33ngj11xzTUm/qVOnsn///orr6Ozs9J28xf07Ozv9du+14foMfYpJ0zSampr8Pm+//TbHjh3jhz/8Ic899xy2bfOXf/mXfOQjH+H5558fcV+vVngdaGwUzIADXTaNpjjjZADXk7U440QG10ApuM7ZJI/EkaMCznnsjElsbkMZwLZMG01XA4A9TmRZ+O6piQ6w+146Rf272wOAfaWkiDF0Xk+M74hAgcZCjuOQy+V8YFINRufzeXbv3k1fXx/Lly8flcOrmi4UXvf397Njxw7C4TCrV68mFKpSiG8MxmDbNvv376ezs/O8Y1IqbXu08FpKSUdHB0eOHGHRokXMnDkT9vwKAMeSqLUKMtKGQgyppBENzaC5kFCZNhfO7EE0NuP0FAC0NRjPIactIHuoA5k+5r8maupQps8kq+rIo4cwckPiHRyJlbTJHe939yWkIAGpa2iF7F81oiOcLHbeIlJn4EiBYqh+gb1QnU7mbMHaXXQJq0VUUhlB6kSuZJuRlhpqYxa2VIifTDNUNVNCLHxXfdm5K9UGd5dDVXLQvViPqrEiXnvl2BC1kJVd01j5BoqDu7wlFMq2MJLzugRua5Af2l7Iba8WCyKqx4IAOOqljg3xnNce8HeLMspIzHeN+8dTD6EUMqzj//NXHHzzNI3X/ZrIlCzRubVkSXeP6wABAABJREFU+nrRpWTfs//O0ZfcGksDPXk6XgPxv/8nTe0h6qb20tNRXn9FhAyU+hrO/sdL7v91jbrrFuJ0nsRKZpBAeoifyTTdYWs6DAy48zFVgf4eEyH7yXemiPTnqFvhQma170ThOOk4jfNA2tiN8xHpHpRcn3s4aqejZBIo6Z6S4+pEm1GsXoSuAg5KprNsH87HtTw0LzuXy/kRI3v27PHzsj1n9uXKy/ZiQyaK0ul0Sea1B5hnzZp1pYZUVd539nPPPefD9X/6p39i+fLlHDhwwI8SqSahMsFjQ670CAIVK5j9BrosGg24Ds+vnzCFGSEA1+NVlcC1bdoXCK5d2SmTVEdvGcCWkgBgjzOpujI5ALZFALADBQo06eQBa++nkhKJBDt37qS2tpbVq1djGJVh3mh1vuBYSsmJEyc4cODARTm+i3U+7ud0Os2OHTsQQrBq1aqLzqIc7bZN0+Stt96iv7+fm2++mfr6egCcM4fdQAwjhtAlUouiIEHoKI1NrqUawMmCbaFEQ9jpJLYRGQz3XbCU7O69yHQpAJSOQyaZxDjtAm11+kyUxik46RR2Jku+ux9r726/v6orWLhFC5V0BhnSCcd0SIGZNtEsQVbqRNpqfEevEVIwkyYIfINMuF4nk4FUojwLXa8Nce54CtuSKJqgrs1A0yCTdJg6J8x175+CqgqcIcXzRpt5bVeB04wArwcLOlaJaSjAu/50jtjQtiI4WXH5oc7rsm2PUNBxtJnXI8aGlAPISsXevKcm/WOih5BWnj2bTpA8t5OpM1TCCzpoxHVNO7kcO/6jmxO73fMvfuoIRwAt1EXrghpCuqTrSPmNClUTWDlJx2tuNIgWEtROiyFMk1xeIhumkT4weDNGmhb9uw9h1BgI6YLqWAxs2/0xTdAN19juFXHMF36/9VoOw8ix7H01REyBXdOGkuxEANKIuXEgibdLxudEp7j9zDTIoX/jiuvCT1sQj4MAxdqNMdCHOecDyDr3CQDHcS748y0UCjFt2jSmTZuGlJJUKkUikfCd2Yqi+CC7qanpvCOPRquJ5rxOJpMl8Lq5uRlVVenq6irp19XVRVtbW8V1tLW1Ddvf+93V1cW0adNK+ixdutTvc/bs2ZJ1WJZFPB73l582bRqappW4whcvXgy42c0jwWtFEROGj1TSRB77ZFQw8w005hotuK5Z1jph4HUArsenqoHr+In+CwbXnioBbOlIUMTkBNiFtzsA2JdfjukQmhHD7M4EAPtKKci8DhRozDRcTMjbb7/N22+/zcKFC5k9e/Ylce2dD7w2TZM9e/aQSCS48cYbmTJlykVv/3zG0NnZye7du2lvb2fRokWXBMiMBl57LvNoNMqqVatKbhiI+En398wFKAOHsKVAEWkkEURUQQobwhEf5AoNyKYxm6ZiZN3rf8VME4lYiDmLkOE6zHO9mOkcZrLPB9cA9ukT2KdPoF17HeJcN5HZ03DmzCR3ZB9W9wCqlFi4Tl6lPwW1UYyIBimwUiYiaWGH6ghPCeMUrstVbKTlEKpR/ezrcK1Gti/D1OkqRo1GPgfxsznqpoQ59/bgXMSxJH2dOYQCje1ROo+kMdUw06bDlDk1FLM4P8JCrQanR2ofHl6P2F4Av3VTmqGUcWIWReRVdEcPcWaX/dX5BR2rwGm1Opz21lmtvWQ8wzivrVSO1/6//4rMW7QsaqXFsKEwUjOTZ/v3DvsAums/8J8biNZrtP7237ATfZw5VB7pqCrQfyZDMu7exIjUqkTqdaTtkM/YSAR9Zwdt6FZOkjiaJNqg4UiBTKbR3jGPmmiU5IFjWP0D1Fw7l3x3glwhqiZVtNlIBGprXcd1Pk/JNXU0Bq3NkO2zkLkcarITqUexGlw3rjJQ7pqW4Sa0s3sRSKRQcGqnI/UoWDmEY6H2ny7qDErfGZRMN4pIk73+U+7Lw8SGnI+EENTU1FBTU1OSlx2Px/287Egk4oPshoaGS5aXPdGc16lUquRpIsMwWL58OVu3buWuu+4C3H3aunVr1dzklStXsnXrVh588EH/tS1btrBy5UrALarY1tbG1q1bfVjd39/P9u3b+dSnPuWvo7e3l9dff53ly5cD8Pzzz+M4DitWrABg9erVWJbFkSNHmD9/PgAHDx4EYPbs2SPuaxAbEuhSKpj1BhpTnQ+4Hi8VgkfS1QSuT/5mF4dToQkPrm3TuShw7WkowE6cGqCxvXbyAuxCawCwL7/qb22n79enAoAdKFCgSSfvu7pY2WyWXbt2kc1mS1y/l0KjBcd9fX3s3LmTSCTCqlWrLiomZKhGAsiO43DgwAFOnTrFddddV9VtNxbbPnnyJPv27WPevHnMmzev9Ho83Qu2CwQVowAgbVCcXiw96hZrRKA0tSIV93gJxQEpkdEooqvXXY+ZA+kgO4+7+9syD/P0aWieijZjNnbnaWSiB1QVbdH1WHt3AGD3u8sbQPgd08iec52zWkhFSHBCOrrinkvSAZHOkRNhYg0KjnRd38L2gLWOmbUKY3RBl5mxMTM2qiGI1Rvkc5KGhc3YiT4GelygGYqpGGGF+An3OJx8vZuTrwOimxnXxrjxgy3uPKBw3Cy9ynlTgM+2Xs1ZPTzcdnyAXAX4ee7mCutXipbpz2QZGjxSFhsytF0d3nntZVpXgtslzuph2mXXGXY9u5WokaN1ToSm6SH3uCoKmWNxXvyjjcSPuiT46AunEQLq/u0vGJinEf/J03S9Xe6cllJydmcX6X4LIaC2JYQRAjPn4NgOVg4fXINXqNOmtlnHykuMiMKUmSHMrKS/Jw8S6mdGSXVlsPIS+rrhTDe9AIpC2+2r0GWeVFgj0T+ANAc/d+rqXFhumW7WdSTsxr0rKmSzMLXV/WzM9ptkujNY//E2+sJ2aq+VCMudSzuRRmRkimvd1gzUcwf99QvpIAZO40SaQEqEmcZumI2S7gQJwswhaxsQho0wBwbfuzEqdliclw2uozeRSJBIJDhy5AiZTIba2lrfmX0xedkTzXmdTqepqakpee2hhx7innvu4aabbuLmm29m/fr1pFIp7r33XgA+8YlP0N7ezhNPPAHApz/9ad773vfy1FNPcccdd/D973+f1157jW9+85uAey49+OCDfPnLX2bhwoXMnTuXL3zhC0yfPt0H5IsXL+b222/nvvvuY8OGDZimybp161i7di3Tp7uxNWvWrOHGG2/kT//0T1m/fj2O4/DAAw/wu7/7u2UZ3ZUkVDHBY0Mm7tgno4IZb6AxUwCux5cuBFy3/NXnsR976koPfUSNBK5VXaF/b/dFgWtPxQA7nzYnBcA20klYMjMA2ONIQlMCgH0lFTivAwW6bOru7mbXrl20tLRw4403olWAZxejkeB1cWHIigB3jMeQyWTYsWMHUkpWrVpFNFq54N+Fqhq8tm2bvXv30t3dXbkY5ZkDsPlriFSisKLCMdE0RNZEOqCqJo7UEbV1yEJ+iFckToQNRD6LqG1AZlywKFWNgeg0tD170AFOvI1XGlCddw2ivhHZl3Cr2pmDUFFMmULm1Dns3gJIjzYgOYOj6qhmHqmrhJprwT6HlQG1uRaLKWh1fViOC5NDEZW056ItenuNGo3ehCRbcMrS7UJvLazQNC2EIwUD3aVZ3ACtsyO8c82UQWfeSM5oxPDthe+GkWJFKhZkBD82RFaA30qRwzVa1wCnS9uzucFjXTETu7BtFBUpBGLIzSc/NmQ4V/fBfRx69JtMqUnROidCTaM+uOyO1+n8/zxIqsedNx7c1otmCJpnRZh65jcc/1UHiROlhRClBCeT48hraXJpB80Q1DRHUBWbdL+FHlLI9NuYBbe9lDBQeG8b2gxyKUmkTiPaqJMdsEj3uWdiY3uEvs4sji3d4p0FI76qC9rmhsHQsJMqyXxpUcumldeRe2Ub+cKxmdIaQW9uwjx5CtMRqJQbgYRwb7o0NAw+keJYEmlJzN48yqGTMN/wb4womQQyl8Spm44SP4xTOw1p1EA+jTJwBqe2DSXbizALRVJ73acaJCANw91YzgJ18FiOFbweKk3TaGlpoaXFzYTPZrN+xMjp06exLIvGxkbfmR2LxUb9OTwRnddD4fVHP/pRuru7efTRR+ns7GTp0qVs3rzZz8M+fvx4yfu0atUqNm7cyCOPPMLDDz/MwoUL2bRpE9ddd53f57Of/SypVIr777+f3t5ebr31VjZv3lwS3/K9732PdevW8YEPfABFUfjwhz/M008/7bcrisKPf/xj/vzP/5z3vOc9xGIxfv/3f5+nnhodHxBigjuvJwijuloUzHYDjYkCcD2+dKHgWh0oL04y3jQacN00s474a2cu2TY9gF27sGlSAOymP/8sh595MgDY40wBwA4UKNBkluM4HDx4kBMnTrBkyRLa29vHZDvDgWPTNNm9eze9vb3cdNNNNDY2jskYFEWpOIazZ8/y1ltv0dbWxrXXXjsmAKYSvE6n07z55puoqsqqVavKs2gPvgC//LbrmC5IFDCz0HXIgrQcBEkkjSjRECARtQ14kFYUvmdF4xScLpeW9rXOhbM9LqgtGpM6ez7OuW7k2wUnqRFCnb8IJRTBcgSpbdvdqszePml12IATno565hDE6ghFZsCZc1ipDGpGkFEakE31pBwXkmoGWGkLhFsIEiDaoJO3BPnskAqFQF1LmO5jaT9KONpoEIkJciLM1DbJO97bhCIqZ19LTUdYpXnanrPaquKs9p3X1TKvR4DbfoHCSu7oIuilhMpzh4ud1xnTpmZoe7FjWtVLCnECOIoKv36Brg3fQo+laJkdQQ8V1qlqyJ//jJMPPE4uaXGqsEy0XnMh9jUHOfXYA2R6S2GwlZdkkxZ7/uc+rLwkUqsSnRrDSWUZiJvUTjHoO5vHsaTfv/e0C22b2kO+g1pKGDiXx8oVoPKMEPFTOaSEXHpwP8I1Ki0zDPI591zJl7JyWmaEyHRngAwG0DYrhJw9n/7+NLphwN5dJXErTjpD7ri7t9GQJFdaF7RExQ95OI5EMRRC9QZCCPLaVLTaKEqyC4SCDNX6UFoMDM5t7Kb5YFs4tdMR2V6/eKNEQCSGyCQHA7aTGSKbH8JuuxbHufaKzMXD4XBZXrZX/LGjowNVVUtg9nB52ZcLwF8qpVKpksxrT+vWrasaE/LCCy+UvXb33Xdz9913V92OEILHH3+cxx9/vGqfpqYmNm7cOOx4p0+fzo9+9KNh+1TVBHdeM5HHPgkVzHQDXXJVAted39uHUASK5hbqcWyH5N5zEzLjOp2WHD5iI98qz04bj7qgjOtUaEI5rnP9OTq2vI2ZNhGaUlKcsX9v9yUF157slMnAobjvwD75xhnSHb0gIdIcZe4H5qIaKvlEGqNxbAqUXCr9/C8eIXQ8TT6aYKJHiLz0H5VvuGgatLe7jx6fOpSmfWF0XAPsM9/dW/J/RVdQLEg8fxzbtF0bjYDW980KAPZYSBGDLsOxWPcF6Nlnn+Xv//7v6ezs5IYbbuCZZ57h5ptvrtr/hz/8IV/4whc4evQoCxcu5O/+7u/44Ac/6LdLKXnsscf4x3/8R3p7e1m9ejXf+MY3WLhwod8nHo/z53/+5/z4xz/2HTlf+9rXyhxDAIcPH2bZsmWoqkpvb+8F7WOgq0NCCJLJJDt37vTdxpUm8pdKqqpiWVbZ6729vezcuZOamppLUhhypDEUA2THcTh06BDHjx/nHe94h/+I9lhoKLzu6urirbfeqpyrbWZRXv82yqnXkVNjyNgCpK0gezoRlgsGRSGDGMdB5PtBqUcJgXQURFMz0vVUoxTiPERNLRx35wWxgW50uxdmNCKmzsS2FCxLuDEhxRcU+Rz28bcRCxYj9++iZv50RHMbVipH9uAhRAGqCyOEyGWwG9swCrDUHkgi4n30ConeECNaFyPBUVRVIB1JuEbDzrtjM6Iq6dNZmhoE4QYdW4/Q15MnbDh+TIindCJPdgBqZsboeDNBf7fJ1DkRmufFaJii+c5oAPSQmw9RLN+ZPXysyIgFG6sVTfSc15UKMhaNrdLy4ejg359aAW7nTAvnh9/H3PYKCSNLY3NpwdXM//xXOv7uB9h5h9OFzTW2hWidEyHSmKHj/34UZ8ifYLrPor8nz7G3DoKE2mYdrTaCNZBhoMcsgczgRXr0A9A8M0Qu49DYZmBmHfrPmXjG5ikzQ5w74Z4fmf7CRgXUNevUtUVJn8u4F7dFRmihQGOLRqrLPU9rIhCZqiN0lUzKwQhBrrfUfZ8fyMHuvUQ0lfC0qZR7872VC0LzZpDbd6JaD8JhQc5bgXRvrtiWRBESceII6vRanGgzUo+BamDXqSj9Z/ybJnbTApT4EUTRTslQLXbNNBRzAJEsLconAIRES3cg5cIrDn6L87JnzZqF4zj09fWRSCQ4ffq0n5ftRYw0NjaWPKEz0WJDkskktbW1V3oYl0VCUSoWXZ0omshjn4wKZrmBLqmqOa6Hgmuv2vdE0FBwffoMyPInv8alrobijMOB64vNuB5JlYo4pjt6yfSk6djawdwPzKWmrQbHcSaEA3syZ2BbFpw6Be3tEkMXE8qBDW4RR3QXQqi66gPswIF9degHP/gBDz30EBs2bGDFihWsX7+e2267jQMHDtDa2lrW/+WXX+ZjH/sYTzzxBB/60IfYuHEjd911F2+88Yb/SOmTTz7J008/zXe+8x0/C/G2225j7969vsPp4x//OGfOnGHLli2Ypsm9997L/fffX+bSMU2Tj33sY7z73e/m5ZdfHvsDEmhC6/Tp05e8KOFwUlUVKaXvzpNScvToUQ4fPsyCBQuYM2fOmDsPi53X2WyWnTt3YpomK1eurHgzaCy2XQzMr7/++vJc7f5TqNu+gUi6T0gKO4/odx2edtMcOLrPfV24+yGMEMIEadkIw8Jxwig1NUipgFBQhXvdk8NBA5xYHbpdALrZNM6pozgNs7D27kJpa0eZ0oLMpLGPdyDqGlCiUax9uwBw4j0Q70EA0UULyBx2KxKq4ULWsh5Gs7NuLnQ0gmIl0FRonFLnOk8BpQD2wjUquUKUhFJw1Tm2JH0ujxIVKKpGui9P48wo0rIYOGdi5yXhWh1Vk/R3xAHoPpqh+2gGXojTMjvM8gcSg8eyEoD2Mqs1vXL0BgX4Xg1Oi8HlK0oUojsqObuHFGQsW7eqYX3jWUinsOoqPCHwnf9Nx//agZRwAtDDCq2zI7TOjWBmbfb/6n+UwGDpQPy0W+jy3Mu96CGF+hYdGQ6T6R4gl3SYMiPMuZODyHegx4QeEwRMmRnGsSSN00Ok+y2yA4VzThU0TjXoOVFqY9YMQV2zQaS1hr6jvWXj13RBtEaQPtUHwJQpgki9ji0VUv02kSjkeovWKSHTZwImkXqNTF/5zS9Por6WUEsj2ROnK7fXxnBqqufnCwGhsCCXHTyAZtpGWu54ci+dQquPULfSxqgvfh8N7Jo2ZKgOJdlZAq7dXVBRMudQ0ucKsSFh9xyUgHAQMd3NAVeS4w78KoriQ+p58+aNmJdt2/aEig1Jp9NjesN2PCko2BjoUiqY4Qa6ZBouKmQygGsjoriO6/HPdYGrA1xLKa8YuPY0GoCtGuqEiRC5agA2TAqALRQRAOyx0DjLvP7qV7/Kfffd5xfu2bBhAz/96U/51re+xec+97my/l/72te4/fbb+cxnPgPAl770JbZs2cLXv/51NmzYgJSS9evX88gjj3DnnXcC8NxzzzF16lQ2bdrE2rVr2bdvH5s3b+bVV1/lpptuAuCZZ57hgx/8IF/5yldKnKKPPPII1157LR/4wAcCeB1oRPX29vLOd76z4o2XsZAHNRzHwbIs3nrrLQYGBsY0JqTSGBzHoaenx8/3XrJkyWUBLoqikM1mefXVV6sCc3H8tyh7/zcy3IA0ooj+Mwgri6MYOLIZ3t492NdxgaPQVTBBmiaK2Y9lGyhhzS2c2NiMLBS6ypg5agG1uRV57DAAsr6FfEpi7y3A6c5TOJ1uxIK2cAkIgdA0ZGsO52zn4EDnvoPU62/4Lm1NAQcXyKp9XeT1KLI2AjKBatroTo6sDKFPaQThAkgjqpDqL0D0oot6o87g3DmJmXSfrMwmC05zBVrmhHGETq5/SJYEMHV+lJvuaAE5GEEh9RBDkYcsvkGiGSWRLIU3yj0WVWJFRsrElqqGoDLcdhDkv/L3aHNmYU0pvRaVjuTA//Nzjv7aPf5HcV3KrXNcOH3mcJqONztKljGzDqcPpcgk/1/23jtMkqs+9/+cU6nj9OS4aTZoFVFYIbELyNiIKy7ga/FgLsLyRchYwmCBuPIlB3GxL1ySEcnI2ESDfsICrgi2hbEEJmgRCitppV1tjrM7szPTM9PTuarO+f1R3T3d090bxIaZVb/PM8/MdKVT1VXd53zqrffrkRwpEGk3CccMXG2RHguegEv0OEweDPbRLSimDheAAoYFXUtCgKa932Z2oohfYsNGyCDWZjB5oNbHHG4ziHVYWN1xjmwer9s/wxRYhk9u3yS2gP4lBlbYpFDQZGcV0SgUZ+beH+VpMpPB/50DDjOHm2d62I5ERQ0K6cYdXRGLYB8FTod7u+gIGTQLYpQSDCnQldss4OY9zNKTIFpppOfiHpzCTlTl0isFQmIeCa5N7bShIt2ABs9FFmYQ2emgjQDF4JjqSByRzQY3S6RPwkoiWdjjk6PlZY+MjOB5Ho7jsH///hPOyz7dKkeknOqblgtF0hCVm4SLUYu57WejWqPblk6KjpVxfTaA6/bB0FkZFbJ1LMfWRQqu3aJ/RsF1WccC2KtevqqUgR1kYi9kPVcA9uo1YtFlYEM9wHYncq0M7EWqVCpV87/jODhO/QC4WCzy6KOP8t73vrfympSSq6++mo0bNzZc98aNG7nttttqXrvmmmu49957AdizZw+jo6NcffXVlemJRIIrr7ySjRs3ct1117Fx40ba29sr4BqCqvNSSh566CFe/epXA/DAAw9wzz338Pjjj/P973//xA5CS89JXXDBBUctoHiyVQbEk5OTbN26lba2NjZs2HBKY0LmSwjB+Pg4u3fv5rzzzmPJkiWnbdv5fJ6xsTH6+/tZt25dbUFM5SGf+A5y98+DdmZKOblCorrPQfsGjB+mJmehOBv8LjvSpIFQBbTrIiKgCxLd1k6h4BEB2tvj+ICMBb8BZM8AVqyIzmdQyWSlOeYFlwRu66qYE9ndi+wfQkk7yL6uOnfKxSF9DMypMdxYF22JdjhyCDeVRs76KKef8GAvSgSOctMCN1fKvi71e8MdJkoLhKjvB3csiTCxL4vWAfwzozZticDn2jFoc+FLupBC4FaB8IZFFY8BryuZ2FYTOE1zuO27Cu9zn8X6/ZegI7Xf/V5R8cg/bmJ0xy8A2GcJupeE6B0O07nEYesvpjmytxbKpyZcsrMe4/uDfOlEn40MOxSmc2SnPeywIBQ1SY4E+5Cd9shOe0CBUNwgmjABQazDJD0151p2Eg6m9Gsc19KAth6LUNRA2WEmtk8xX1IKhOuS3z1OIgbhhAWmQSbl47masK1w03PbKWZ8ipngPOlfGiZ5oP6mQ1m2fXQ4ZdqSkKApvDYiDqbZfPxkxqMYs0eaTi+b4o2qGHjPVciIicp7hDpDSEHQv2tfDtKCwizCMDGm91bWIwopjEIKP7EMmR1HhxKoeB+4BWTqQHlnEdng+hX54ObMRfwW/Z+PUbzkevz+5lFkC0nz87Kfeuqpijt79+7dmKZZycru7Oxs2Lc6k2qWeX02quW8bulkqjWybel31vEUZzwbwPXZWJxxsYNr4IyD67LmA+zocDuZEsCeK+IoMC3jrALYRxYpwF6sRRyhFmC3ijieIp0G5/XSpUtrXr799tv58Ic/XDf7xMQEvu9XKs6X1dfXxzPPPNNwE6Ojow3nHx0drUwvv3a0eeY7Y03TpLOzszLP5OQkb3zjG/nWt75FW1tb011uqaUzqbID74knnuCcc85h+fLlp9WVVygUmJycxPM8XvCCF5y2rFOtNXv27OHQoUPE43Euuuii2v3OTiKf+n+ImYNoRG1ebscKxNQ+pF8AE/TyPnS4Fz/nIfYHnztCB+BYOHaQ01ssIv0iuaxJxncxDBMtDQwUPiDKACmWQO9+CqkUIRPEBatRsU48V+I+8UgNuIag4JyenEAdPkC4zcQ4/3loO0Lh8Bg6G/hZZ3MZwoAyQ9hBc1D5AmJ6Fi/RidMRQ80EYN6UAjRB9nWp2F8oYjI1kidmQWhlCGkbpFNFBILk/trsay9TZKYA8R6H3Y/MMrGvQN9wmI7LOiGbhUgEGgHo6kzsBnBbHyXzOp/2yP6/e+F1N9QVZMzNevzm/40xM/b/wcf/Pw512PQuc+gdDhNtN3n0x+OkJubyt31XM7YnR2qyiHhUoHxN55CDZ0XIHprGK2oiCROtNTNHAnfyzFgRCP5u77cxLYHvgxUSuFVxF9HeKF4mX3FcQzCOinVYmDZk8iaZ0Vpor/yA66tsATWTp7df4sQtPA+mx11CMRPpu3i5YDtaQ3Y6iPQQQM+gw/Sh5rEex4TTJthhg2KucQfWNDlqrIYRsjDdbNPpVsRBjk4hI2FUth6iV8aXVc108yp4ggGBm3WD+0RhEzm1Fx3uCIh3IR8UadQKmT6CcDP4HauQ03sQWiEyRyAT9OW1kIhYBPJ5dCiEyM/dPPBMBzNuYaT34bM44HW1hBCVmJEVK1bU5GWPjIywdetWIpFI07zsM6FMJvPcybxe5AUbF3Pbz0a1RrUt/U46HnAdWpVYNIUZoQWuF6oagWvf9RcEuC6rGmCbVQBba1oAe4HJsOTZAbA9WgB7kerAgQM1wHehOYOORzfddBN/8id/wlVXXXWmm9JSSw1VLBZ58skgmuLCCy88pYURGymZTPLEE09gmiZdXV2nDVi4rsvmzZtJpVIsX76cTCZTA67F2NPI3/4johjAX21FUPF+QIJhIce31qxPFNNoLMSMC1oFsNsvxWqYQXwIxSIUs2RnLOL9XbjZIn68A7Scmw8QHT3o9Exl3crzKew9iBo7hAiFMYbXgG3jjx3G6OjEP3QQPxuMKfA9/FL0iDV8IdlHHgEglojBGHjSJFTMQDiG09+O0AfxsnmiHQ6q5Fwuu6tDsTlgWeHKGvJTeYyIhVeA/KxL+2AYKRSZlKIw6+J0RjBVkelS1ERqvEhqvAi/fZTYd68m/Lw17FsboS9sETXmoHF1bIi27JpYkdRkkfyWbbD2xSAkWhoIFbRt6nCBh+4dI5/+NvIj36Z9ZSfegKZ3OIzvah669wiF7FzHKztVZO9UkeShAvmMRyhq0rXUIefaZEcD122i1yI74+OWsr/zaR8oIAT0rgihFKV11nbo2gecIObDLY0bBMQ6LZyogbQEU4fyePnaZYo5hewGb7aAowsklpsYdlAIMTnm0jXk4KcLqNIqvYLCKwTHNmxB2PHJpZqPU+zQ0cdolnH0TqkhwYk1h9eGEfw0Xd4EY7b5OLfcrwwN9pLdua/h8uXtlN5yfE+jiz4ojZ/x8AE3PUv2wDNEVnWSuLJ047kQXEcagddzPkIVUfFB5OxhhA5Wpu0ooGA2uNaF64EQ6EgMUcwiog5CgigsnrH6fJXrGUB9XrbrukxPT5NMJit52W1tbRVndltb22nN/C4Wi7iu+5yJDWk5r1s6mWqNaFt61jpecB27tHfRwOsWuF6YagaukwdSCwZcl9UIYGulQYoWwF5gOhsAtrMkijueawHskywhJEKcmvOgvN62trbjcit3d3djGAZjY2M1r5djABqpv7//qPOXf4+NjTEwMFAzzyWXXFKZ58iR2kedPc8jmUxWln/ggQf44Q9/yKc+9SmASlE80zT58pe/zJ/92Z8dc/9aaulUqQyO29vbsW2bcDh82rattWb37t3s3r2btWvXUigUyOWaRxecTKVSKR5//HEikQgbNmxgbGyM2dnZcsMQ2/8d+dT3apzWws1CdgLsOCR3oWN96FAieH3mECoyhD6wF4qlfTAjSHcGrUHIYD1ZzyOMJmbbhBxwUwo/FkOXumaiBEKr40PU4DkUntmOzgfr1fkc3s4AnFsXXIo/Poq5YhW6WMDbvweKBbQdQnUuofDb31baHw3baMDHxEyNoqNthGLtMH4QbzaD4dq4SmLHLcoWVzskyMyoUtvmZLeHmBx1cUswc/rQ3PvWvSyEF47BzDTSBFVl+G0fDJOeyJN+4GnGHyi1a0kbfRd309ujCM3OuXOrY0UOPpNm030T+F/9e0Lv/RrtF69gpDNL71KTsV05Nv37BKrkEFc+JHckSe6Aw7uyZGc8oh0m0XaT1IzCywSwvGuJQ/JQAa2gmC1nPRewQpLOQQe3qJCyvqPWOeRwZF++khBjOoJ4px3A/XiU5DPJ2gU0pJMu0TZJMZmnPWEQXmLja0Fq0iM97dM/7FCsKoaYT3lAcOD6l5jkU83zpoUEJ2qQSzXvVNrm0cdphtaYjsQrNB4jCKFxQpLZJstLCbJBnExZplDI2SmMaAQ/U+/ANmSwXaezjUb+bKsMr6XALR1439XQYJtWxETP5nAxsUrHUCNQnSsxx7dU5guKOQ6hrTDCK9TEiwQzlNbt+hjTKbQhEWoKa8e/4C59IYTam+7vQpRSqmn9AMuy6vKyk8kkU1NTbN68GaUU7e3tFWf2qc7LzmSCCNLnCrxGCljM7uVFwoGeK2qNZlt6VjoRcL1QCybM13MJXI/8+kl2ZpxFD659Vy0ocF3WfIA9NTJLx1C8AcCWZ0cRx9Jl0gLYp1+JFw0x86uRFsA+i2XbNuvWreP+++/n2muvBYKB2v33388tt9zScJn169dz//338453vKPy2k9/+lPWr18PwPDwMP39/dx///0VWJ1KpXjooYd4y1veUlnH9PQ0jz76KOvWrQMCWK2U4sorrwSCbO3q7OIf/OAHfPzjH+fBBx9kaGjoZB6Gls4inep+YTU4Puecc1i2bBm//OUvT1vOdtntnclkuOKKK0gkEuzZswelTv33/cGDB9m6dSsrV65k5cqVlUfqlVJQzCB/+4/IsafQ0R5UuAPcPCI1gm4bROSmEKmgaB/pMUR6LIjs6F6LcPOwdBV6/DCkJsEOIbKTaDOEUiX4aFlAAVEsIHwBnoawg/ZUEDRdcoKKUOkpk3AUw88Rft6FuJPTuHt2B3Q2EsMcXIr79CYA1JHDlfVbF16GqwTZrduoRlWimAuwn2lg5DP4nf3YpegOd2YWI+Xhe5JQm4UquSxNU+Plg/ek/NbYA50YxRxO2KjA67I6l8eY2J+GUva1NASJXgvDlpim5si+HMzrVmcOpkgvTbD7Xw8gvvklEsPfIb7+IqY7U3RYimd+Nc32h+Zc6PmZIqO/2M4o0L00RDHn0zHgUMz6zE7Oubi7lswVQ8yXs5gFxLpMogmL3GyDAvNS0NZtMbZ7DsZHO0xCUROv6CM6OpjcNu+GZUEzc6RA3zKHwliSgWUWZkiSz2mSo0W0FvQttSlMB65tVfTJTAbtsQUMXxBi5lBt8cVqmZbAjhgUs42vTStk4ISa98eEAEM1jwwJDosiFDNIN4HXhlZYdnNrtUQjdfNr1yrF5ziDvWR37K1fvx/cPLAijbPMzRJ8N6q6aL4fGBTMsIUwBb6nsCMmpmWA0kjlkQ91kdUWrq/oSe6u3We/CMrFmJlEuBm06SAcM7gEvQIYFiJThet9hUweRE6NYCY3kbvyA033dyHK9/3jdk+HQiEGBwcZHBxEa006nWZqaorJyUl27dpViUcrO7NP9lNx6XTggG9lXi8OLea2n406LSPZPXv28Mtf/pJ9+/aRzWbp6enh0ksvZf369YRCodPRhJZOolrgemHp2YDrnr96L/7tnz7TTT+mjgWuDUuS2jK+oMB1WdUAu5h1mwBsiWmxaAC2nU3D+UtbDuwFJGHKFsA+FRKnMPP6WTi6b7vtNm644QYuv/xyrrjiCu644w4ymQw33ngjAG94wxsYGhriYx/7GAC33norv/d7v8enP/1pXvnKV3L33XfzyCOP8OUvfzloghC84x3v4G/+5m9Ys2YNw8PDfPCDH2RwcLACyM877zxe/vKXc9NNN3HnnXfiui633HIL1113XSV64bzzzqtp5yOPPIKUkgsvvPDZHp2WWvqdVCgUePLJJ8nlchVwDEHRxtMBr6empnjiiSdIJBJs2LABywryiaWUp3T7vu+zZcsWxsfHufTSS+nu7q5MMwyDSP4Ixv1/jcgGT0KKzDgiM44GdM+5CC+Pjg9AdhKRC9y12o5CuBM5UZWtHwXdswKPTtg1iYuFl5/CNAxinR2g0+B5SHcWUbSR8RC4HqKzt1IcEbMU39HZgx7ZCxzAAqylHejBNXg5H2/vzrp9NJevwt31DOSyxAFxzlJkzwB+rkh+LGiztIPvOGWFsHDRpWxbkUriiU6ciIEqfQYbMjCgOlGjUpfHbIuQ3ZbEBvqXGFhRm1xOo5QmuS9d0x7la9LJIvHeEEf2FnBiJtGEgd+WIDsyg/IV7ed0c2RjUCxPa5jelWR6139yyIL2PgetoGPQIT3l4uaCNhi2IN5hMXGgDH0DOGqGDBLdJoYtSI0VmS8jbGEYogKnTVsQ77SQpqCQ9tBtCSb31zqnM1Mebl7R2WPgTk2ydLWNQpBK+swmPeywpLPHoFByThdmXQol5tneBm0DDjMjzeG0dQxXtGVLpCGOAq9lxZnccHrYQCofaQTZ3fMlJAilccIG6QbLAwitMI/yfS9RCN9HmqLigK9pQ+lpBKejsbNaFoNXTdEYspfj0QOIPbd+v+yOdwXSlhSni/ghA2kKvPEM9pIotmMi00eCYqZWOwVf4/gZfDNKLD2O0ME2hVcIoDVANB48wRBtg2IB3EJQjtWyETEboZu/nwtVR3NeH01CCOLxOPF4nGXLllXyspPJZCUvOxqNVkB2e3v775yXnc1miUajpzWq5IzKkMHPYtVibvtZqFM6iv32t7/NZz/7WR555BH6+voYHBwkHA5XModCoRDXX3897373u1m+fPmpbEpLJ0ktcL2w9GzBtTHbrAu3cHQ84LpzaRvJRw6f4ZY2Vxlgx9d0nhUAu/Nt72Ln5z/RAtgLTC2Affbrda97HePj43zoQx9idHSUSy65hPvuu69ScHH//v01A6ENGzZw11138YEPfID3ve99rFmzhnvvvbcGKr/rXe8ik8lw8803Mz09zYte9CLuu+++GlPBt7/9bW655RZe+tKXIqXkNa95DZ/73OdO34631NIJaHJykieffJKOjg4uvfTSGshwquG11pp9+/axY8cO1qxZU1cU0jCMU+a8zmazbNq0CcMw2LBhQ50xKDb2MG3TD6LbO4PYkDKcNkMQH0COlwowlvcl0hWAbL+ImKx1dCoN2o/BvsAVnStq4kYBrBhSSnQeRDgCZBDFPIYZRmc1sr0d7ZcjOoLfMpaoSVRWnUvIP7YJCiVn88ASjI5u/GwGEY3hbnkcUWUn1lOTeOk0umc5amQ/AEYJliphYmWTEI4THkqAuxev4BONaXwdzFN204ZiJl6x1CZrDoAVMz6+csnnBZlpl3h/GNtSZIsWubE0oTYTQ8J0yVlcSHsU0h6MHCG6LEGoN4q0DNrWdpPaNlFZb7gt6N9WFzWEIDs6HJcoRd00CFzIuZRPNhUAyWi7SShm4Lkaz1V4WMwcmcOnXlEzNVok1mESiQCmS+c5DoWSa9pzIdZhEg5pirMBIC+7pi2gf8jACBnkkvWgHEArcJxjFUPUTaEvBM5r02q+DsuWGOIormdHIoQiFJdkp+vhsBU2KutpJMMUCA3GUWJBhPIRQhCKGaVCkfO2UQhiIKyIVTcNQGYDZ71ZaDz2Mg0NBGM5IanE7LgFhd1mgFKoUo64n/PxgeRP92GER2h/6RLs9ghSFYkWjhAFiolh7OwEabsbz3WJqVlsikHmeigy57h2g/dVI9BOGGwz2LjywC+C0dgpvhB1Is7ro6k6LxuC2gFTU1NMTU2xY8cO8vk8bW1tFWf2s8nLTqfTRCKRRcNJfmdJsbijNxZz289CnbIR7KWXXopt27zxjW/ke9/7HkuXLq2ZXigU2LhxI3fffTeXX345f/d3f8drX/vaU9Wclk6CGoHr0W9vRUiBNCVCCJSvSG+ZXJQZ19msZucuH705c6abdVx6VhnXGWdROa4LqQJ7frobN+siTFlTnDG1ZXxBg+uy/IzL7I5kxYE98thhMnumQUO4O8LwS4cxbIPiVBa7Y2E/ifKTt38AZ3+WYmSKxZ6B/ct/azKIMGFoCGxgZEeWoTWRBQ2wD39rS83/0pJID6Ye2I/v+oGJR0DvS5a1APaJSJ5C5/WzXO8tt9zSNCbk5z//ed1rr33ta4/arxJC8JGPfISPfOQjTefp7OzkrrvuOu42vvGNb+SNb3zjcc/f0nNTJ3vQrrVm165d7Nmzh7Vr17J06dK6bZxKeF1dHPH5z38+7e3tdfOcKuf12NgYmzdvZmhoiLVr19aCFK+A3PQt2vf/Jvh/IgCoOtwZwGntIyZ31a1ThzsRR7YitI82LHR8OdqwIZdCZYC9T1VAd6SjA5lKo6SDFEUwQ4h4HMgg8jlsQvh5C6OnC11wg/gQvwQZS5BdA6r/PAqbHqtphzp8EDU9hTG0FHf70+R7B4km2mFyHD15BDp68PLgPvF4ZRmzFCGhMBDJUVRnP6FoG4yCl3Wxoj45ZWLH7YrH1QkJcukSWK86fHabxeQRhZsL1jk7Wo7bKNA55KClRPiKYl7h5ucAa3xVF/mJNJn9c3EgVsQk1m5gWoLMjNcQtJqWYOpwEa+oa1zTmRmPUNRgdsrHL8ydQ5lpj8y0R+egjY2P2R1GdvikpgLXNEDnoI0oFvFyQG6W8lYTbRDtcsgmC/hNjLbFrE9Hh8nRktpt4+jxg6YB4bhJZqoe+kJQpFAexTBrWgLpe0Ens8GmrBI8dyJGw2NqOxJQJUDcYPmwAWiE7yGMSrLN3PSQRFDehiQ7XTtdhEOYbnAArQbOamGZiFJxUpkab7yPZvVNLig9BIDvaYywgcpptKFrameaMRsrLPGKcUwnhizMBNdR5xrs5I6gPaUUb40gE+rDERmE8pDUZrz7po1RzCNKsSpaCEK//r+ozlUU174GrIU9NoHago0nU5Zl0dvbS29vLwC5XI6pqSmSySQHDx5EKVWB3Z2dnccFpTOZzHMmMgRAGCAWcea1OHFDPwBf/OIX+eQnP8no6CgXX3wxn//857niiiuazn/PPffwwQ9+kL1797JmzRo+/vGP84pXvKIyXWvN7bffzj/8wz8wPT3NC1/4Qr70pS+xZs2ayjzJZJK/+Iu/AGDZsmW85jWv4bOf/WxNvrrWmk9/+tN8+ctfZt++fXR3d/PWt76V97///c9uR0+zTtno9f/+3//LNddc03S64zi85CUv4SUveQn/5//8H/bu3XuqmtLSSVAzx/V8cF1+7G4xaD64PnSY+ny4BarnQnHGo4HrhZZxfSw1KuKY2TNNbiLLnvv3MPzSYWL9MZRSi8KBfTYXcfQ8GBmBoSGNbYlF5cCGICMRKwAlhmVUAHbLgd1SSy2djcrn8zz55JPk83muvPLKpkVQTdM8JfB4ZmaGxx9/nFgsxoYNG7Dtxm7Fk+28VkqxY8cO9u/fz0UXXVRfvHV2DPn0/0McfrJuWR3pQExuR/guWlro9mVBJm5uBu3EkZM7KvMK34XpfRDrA+2C45PqX47tKZzpI5ihMKRACwvpp9BGCBl20J4AIbEpks17CEugZl1EZ09g3waEGVAB2bcUkTlM9Ip1+HmPwu7d6PQssn8I7Xv4O59BApGxEfRYkMltXbQO5fno6Vm8IyF0vgQQSyDRcGyE56LtCFZpO246j+wETzuEExa6RAMti0r2dZkc2j1RTO0RbpN12deJ1d1M7ZqYGzMIiHda2G0hDFzG9yXR85zGbtZDdppM7M+jddk1HWRNpyZcOpZESR7IVABt2TUN0LfCQfgesVVRCrN5kqNF/BIL7lvhUJwp4AP+ocA4ZAF9gwaRDrum2GTNOaBAe8FTjMpvfF5KQxzTWW1w9HNaonEiksxUk+kGGLL52MQwg76lEzEoZOqvX9OSgI9tN26nWYLXBk1iSZxg+cBZbZKbqQXQVsiA0j7aDY6F0R4HgicZzEJ9yUerqwNRmi5zGcyOBN7U3E0NM+Ig5dw2DQO80nvr5n28mTnXuzAEMmpD0cUMiQCSjo8ie3tQkW5UrB9RmEUbDsKfc+7rcAdhXUTmAtOGFhIVcvD9AFRbhWwNzBZaQ+oIpk7hpZ6H6rqo4bFbSPJ9/1nFhpyowuEw4XC4Ji87mUzW5WWXndmN8rLT6fQpLwq5oPQcdF5/5zvf4bbbbuPOO+/kyiuv5I477uCaa65h27ZtlRsh1XrwwQd5/etfz8c+9jFe9apXcdddd3Httdfy2GOPVZ6Y/MQnPsHnPvc5vvGNb1Si/q655hq2bNlSedrq+uuvZ2RkpNKGW265hZtvvrnGhHLrrbfy7//+73zqU5/ioosuIplMkkwm69q0UHXKRuNHA9fz1dXVVSkG1NLC09GiQs4GcG2HZQtcLxBVR4WcLeC6rDLA1r6qAGwEFYDtF/1ShMjCh6RlgL1l7xTbJjwO5ZaRiZwDQ6sRa1cTel4/nZf20LsmjjQFtg1LhgSnoV95UlQG2EVXVyJE/EV0zilXoZRCCIFhGSCCgiNyIBoAaw3+oTQ6d/QiR89plTvbp+qnpZZa+p01MTHBgw8+SCgUYsOGDU3BNZx857PWmv379/Pb3/6WpUuXctlllzUF1yd7+4VCgYcffpjx8XHWr19fB67FyKMYD/wf5MijgMaND5E0etCRHlTXGuTkrgBKA0K5iOn9iGwweBW5JKprDapjBVoG+6M6V0MuicglMYszdIpJYtYURn8CUQaPhh0UhpM20lRghNGJ9uBYZdNICuhCHpnoQLulHN4SqRXxBMxOo/duQY5uJxxVhF7wQlSik6yv6gy35gWX4D69CX/r44jDuwh3hog//xIi66/ESk+VmhN0OLRpY6kC2naQjoVQCr+ocMJGmaFjSIXyNVZYokpts+NRshMFzGKB3gHJ0nNC9A2H6VoRZWbnRO2YQUN6xkUpzZG9eQzbpOuyAXquHCLUF0U6Bp1rEkwezFeWy0x7TB7MMzvpMbDCIRzSDK10iHXM3VSWhmBg2MGdKVBM+2QPp/DTRdrbYMlKm2XnhnFnCjT6RnFzPpapG06rHEdbEIo3v4lthSTWMfptUnnYkeYzCXRD6FuWITTGfLtz9fTSqkOxxtsoFzlsFkNcjiSRyqcRK7Sq2hZqsB8B3C793WAbMhaZ+3v6SN10q732Myk00FPzv7OktrCxrHKoem7tma99DQL8vCKfLJKfLlCcKpAfK6DMEOaRpzBm9oFyUfFB/K7VeB0rEV4BmZ+7eyC0QuZymIbELmTRQuKHIijDDPLghUC3tyFsC5lb+E+4wqlzXh9N5bzs5cuXc8kll/DiF7+Y888/H8dxOHDgAL/+9a956KGH2LFjBxMTE7hu8Jlbzryery9+8YusWLGCUCjElVdeyW9/+9ujbv+ee+7h3HPPJRQKcdFFF/Gv//qvNdO11nzoQx9iYGCAcDjM1VdfzY4dO2rmSSaTXH/99bS1tdHe3s6b3vSmSkHJ+dq5cyfxeLzhk0VHlSEW/88J6m//9m+56aabuPHGGzn//PO58847iUQifPWrX204/2c/+1le/vKX8853vpPzzjuPv/7rv+ayyy7jC1/4AhC8l3fccQcf+MAH+KM/+iOe97zn8c1vfpNDhw5x7733ArB161buu+++SrTf+vXr+fznP8/dd9/NoUOHKvN86Utf4gc/+AH/7b/9N4aHh1m3bh0ve9nLTngfz5ROy1X+2GOPsXnz5sr/P/jBD7j22mt53/veR7HYOEerpYWhY2Vcnw3gun0w1ALXC0DzM67PJnBd1nyAHZkHsLXWLYC9QFQG2IYlzgqA7U7kWgC7pZZaWhD6XR1nSim2b9/Opk2bOOecc7jooouOWUTrZMaGeJ7HE088wa5du1i3bh0rV6485j6dLOd1MpnkwQcfJBwO84IXvKDmcWCUj3zyHozf3InwSn135WHNjhDxZ8EwEdmJejjdMQzFDCJzBJGbQk7uQE7tBSFQfReghSAvwjXtUFYHKi1htARDSuBeYyEooI0QxGL4CMhlkO40Op9DRhx00Qsst6oE0MNz69ZC4PWvJf+bX8O2zYST48hYG+baCzHOex7mhZfhPf04VB9Lt4ifnMAdHceYTQEgS1BdCQOZTqIjbYT7ghxbr6CwTE3ZcFx+58IxE78QfCdKZ+588vKK/KxLdlYxuTdDpC9G15IQ8V4HRFDwMdZuMbU/gD5e1mXyscOMPzSCAJZc0UssLukespFVp6kTNegdMshPFciNZ8klC9h49C8xWHqOQ+/QXKHEamkF2akioWOkOVhW1c41kGlJnHDz/qbpyKaOZQDDDiI1moFlCHLFj1ZwUaKRSmM2y6QuvWyHmkwvbdpskotdMt0jEDix+oYYVZEdVgPIblY5umWDXGwjMuesFYUcVndHzXQrHqn5307Eaqe31U43qkCZ72nMhB3AMwHSlvgzpfNBaVRRkdubYuo/dpH5t9/MtUMr5Owh8F2M1EHQCr99BaqtB2wruBkUjyJyQUym1Aojn0X6HsIwwJD4BYUuekwd3Ma2bdsYHx/H8xZuf/HZFmw8mTIMg87OTlatWsXzn/98XvziFzM8PFx5SuYVr3gFL3rRi/jmN7+J67o1x7Ps1L399tt57LHHuPjii7nmmms4cqT+hgjMOXXf9KY3sWnTJq699lquvfZannrqqco8ZafunXfeyUMPPUQ0GuWaa64hn5/LCbr++ut5+umn+elPf8qPf/xjfvGLX3DzzTfXbc91XV7/+tfz4he/+ISPS/lJ/UX7U/puT6VSNT+FQv1nM0CxWOTRRx/l6quvrrwmpeTqq69m48aNDZfZuHFjzfwQGIHL8+/Zs4fR0dGaeRKJBFdeeWVlno0bN9Le3s5ll11Wmefqq69GSslDDz0EwI9+9CNWrlzJj3/8Y4aHh1mxYgV//ud/3nJez9eb3/xmtm/fDsDu3bu57rrriEQi3HPPPbzrXe86HU1o6VnoeIozng3g+mwszvjMIgfXwFkHrsuqBtjWPIDtuf7ZB7AvCQC2sUgBdhAZsvgB9swvD7YA9olIirnc65P+szi+c1pqaSEqn8/z8MMPMzY2xgte8AKWLFlyXDD8ZMHr2dlZHnzwQVzXZcOGDXR2dh57oZOwfa01u3fv5tFHH2XVqlX1wD43jfGLTyEOPlwHp734EiQKMXu4Fk6j8fsuBMMCJ167PScBkS7k2NMYkzsIeyl0KIHqWo3fdS4qmYbp0cr8wi4XqzORxWm0dJAhG09bEGtD+Hl0No2wJbqQR3T2oL1yf6/kkrZDuO0rKD5Rm32t0ynU1ERQoPHpTRhDyzAvuARj+SqQEjE4TH4yg7tnrrikLMWHKAzE1BjaieK0B25HL+dhCB/fBztsUPYnO2GJnwtMVcKY64PZbRYzMzA7EcCK7Fg6cE0fKdDRb9MzZBFLSMKJ2oJ97ed3E4sq0k8dJr1nCpUt0tkuWLrKZsmaEG1xTXG2/vu3mPHJTxUxj+H4sxvXB5w7BjIA5M1kmJV7Dg1l2TIoVthkFWWg3AyACwkohTyKs7pcgDMUb7yRsjvfarKv5bep2Taq+5tOpL6d1ZdQo21UTzf8+vfKcGqBuNPXXbt8qHalQQxJ8+lVpx3Kh+JUHjQYcQsMgRGt3Z6wDUKdDnjgd65GRQJnt9e5CjlzAOEXEV4OY3pvkLnteuhYO2iNDsVqa3CU+yaej5WdhVSW3oltXLT3H/Ge+RG//OUveeSRR9i9ezfT09OnrADtiUprfUac18dSOS977dq1rF+/ni984Qv88R//MYcOHeKpp56iq6uLP/qjP+Lzn/88H/3oR/nzP//zM+LU/cd//EeuvPJKXvSiF9U5dcv6wAc+wLnnnst//+//ven+6mZOQEMu/h9g6dKlJBKJys/HPvaxhrs7MTGB7/uVgupl9fX1MTo62nCZ0dHRo85f/n2seeZHkpRjbMrz7N69m3379nHPPffwzW9+k69//es8+uij/PEf/3Hj924B6rQEXm7fvp1LLrkECB5xuOqqq7jrrrv49a9/zXXXXccdd9xxOprR0gnoeMB1aFVi0RRmhOcWuN6yyMG17/pnJbguqzoDuwyws3um0Ro818e0jBLA5qzKwB5fhBnYhiXpHAqVwLVevBnYnmTmlwdJvHgJVne4lYHdUkstLTqNj4/z5JNP0tvby7p1647ptq6WaZpNnVLHI601IyMjbN26leHhYVatWnVCDnIp5bOGPdUFIa+44goSiUTtDOPbMB76MqIQuI5FLogI0NJE9V8IhRwuJjZzT7tqOwbhdoyxOaeeDrWjoz0gTERmDDFbCzDIz0CsDzmxDdokevBcNDY6OTFX6NCyEPkiWpgYlovnWsjOHjSzgQObQuDArooPqbiD+5ZgHtqLf+4q7GgC//AY3qERzDXn4Y/sR2cDp6g/sh9G9gebu2gdKpclfM5q8nv24Y+X+iOlInlGyEZojbZD2GbQJ3bTRQzPwPckobhRefrSssEvAeryi6F2B8MWhNsM3Jxf86Rmz4owfipHtmRkDEvoWGZCVweyM0L2yQP48ww+ytdkkkXaBx2yhebngxmShKL1BQJr5pFHP58MoQlFDQrp5mDXPFretCVKzur6LGig5Jb2m4JlK2QgxFxkRx3bEiC0DwicsEGa+qKOUgf7aDZwPQerKEXPaLAjBsVs7b5KoSs54k4D97YUVKY32oZhzE0XgBWzcdNz19H84+ckolSHLlQXYwSwdO0T5/P7kmLeuNRXgUPeT9UeGxmxQCmsqBksU3QxkjsB8LrPRfhFVPtyZGYcUSxlXVvRINM+PVrZHwDfsDCiIcjmEN6890BrTNNnZXSCjvP/pJKPOzIyUilWWM54DofDZyTHufy5eqad18fS2rVrWbt2LcVikZ07d/LOd76T//iP/+Dee+/lySef5JWvfGVl3uNx6t522201r11zzTUVMH0sp+51111XcepefvnllXmqnbqvfvWrAXjggQe45557ePzxx/n+97/fdP/K773WuuY8KDuYF6vKbT9w4EBNNFmjPPOFLqUUhUKBb37zm5xzzjkAfOUrX2HdunVs27aNtWvXnuEWHlunZaRaviMG8B//8R+86lWvAoI7GBOlytctLRwdL7iOXdq7aOB1C1wvTDUD18kDqbMWXJfVCGBrpUGKFsBeYDobALazJIo7nmsB7ONV2SV9qtbdUkvPYZ0o4KguTnj++eczNDR07IXm6XfJnPY8jy1btjAxMcGll15Kd3f3sReap2frvE6lUjz++ONEIpH6gpBaI3b8NCjKaNRaaLUVgVgPcvQpJMGAT4c70NFuQCCyScTMwdqN5ach1ouY3IbWMCvbceId2F4GihmIdiEntpc24CNmg+VVvB81GvwtSiRTK4FBnqIyCMXjYPqgdRAfks0g+wfwZ2dBCMrVB2eKHu2+Rzh5CJKHkIBcdyUql8cYWoZ3YC/kSwUILQtz1bm4mx+tNN8BvHOW4cW7UFu2Bce9FNqsDBvTS6MFGGET4fv4rsAJy0rJQVMqVK6IYQl0CTqH2x2YmaU7Al2rJF4kTj6nkdqnOJmpe7/ysx7MjtO7fJjsUZ5MtUyQpkB5jfvqli2xnebfFUKC9IoIGcSINJwHfdRYEEMGYLmZyveGQlGjCbwOruNmYNkqFUssR3bk57nMLSeIHYHgxkHDfVAB3G7mrJZVOx+KNYHX5e01gOyG1JSTUUSDY2FUwW0IbmZUw+v5sSrzndUGtfts5FM1/5uidnmBRsq5VJwg4qbBvgtQBZ9C3gcZOMBnHh7Fufh8QhPP1Myqoj2ocHcQJ5LcVb8qQ8JsOnBjSxkQezuEyM5CeyfC8MDLEQqFGBwcrClWODk5yfj4ODt27MBxHDo6Oujq6qKjowOr2V2Nk6zy5+pCc143UyaTIRaLcdlll3HZZZfxp3/6pwwNDdXVi+vr6+OZZ55puI7T5dSdnJzkjW98I9/61reOWlPiwx/+MFdeeSV/8Ad/UA91bRn8LFapoO1tbW1HPQZldXd3YxgGY2NjNa+PjY3VF1Yuqb+//6jzl3+PjY0xMDBQM0/ZINzf318XM+N5HslksrL8wMAApmlWwDXAeeedB8D+/ftb8Lqsyy+/nL/5m7/h6quv5j//8z/50pe+BAR3heZfVC2dWZ0IuF4sVXKfS+D64K+fZGfGWfTg2nfVWQ2uy5oPsKdGZukYircA9gLUYgfYiRcNMfOrkRbAPl614HVLLS0I5XI5nnjiCTzPY/369bUZzyegZwuP0+k0jz/+OJZlsWHDBkLHChpuIiklWus6V9rRdPDgQbZu3crKlSvrc7XdLPLhryEPP155SYc70dEuAERuGjG1r2Z9IjeFjnQjkrtKRdmWoc1QUKyxmIb4QAVOC6BNTcPMNDrWD6EE2rDRHcOI1GGEH9iN/fAK9N6tQcYBIMpOUy0xvVl8FUNGTbRwINYGXh6yaYQtIJ9HJDrJpmaxgVhHO5TG79oJ44X7cR99aG4HDBNjxWpEWzv4Pt7Tm+qOmVISf/c+RC4bLFKChwoDMz2NFpJwdwSYxXM10bZK00sbhnDcrPS5zLCJN1M6fkpjpVNYAvIc3XV3tCKFwa4IwnGTzFS92xgCV7NlNO/LW46BFBCKi4ZgGUAqhXWUPooUpbxpR+I1cIGXXcfN9qXsKm5WcLE6LzoUNerhdUhSJsONCkOaVXBb6sbtLMNtaJyLLaqedjAauMyr4bfUOni/q6LU5udcO3GL2ar/DVX7NIfp1/4v5/0vpo5QbUOfPx0CyF5+SKSYdol02Eg7KL7tZz2MsImfrjpvFPg5j+y2JO7Ib7CuGcYIV4NjiZE6iCjOoqWFivYiRQYKRXBs5OzcTRihFCiF9jy0acHsLNoQ6LCE9DjEgliScrHCeDzOihUr8H2f6elpkskke/bs4amnniIej1dc2YlE4pTB5bJBcrHA63Q63fB77GgFf8+UbrrpJv7kT/6Eq6666qjz/frXv+Zf/uVf+Od//meuvfZanv/851f28WxxXh+vbNtm3bp13H///Vx77bVAcI7ef//93HLLLQ2XWb9+Pffffz/veMc7Kq/99Kc/Zf369QAMDw/T39/P/fffX4HVqVSKhx56iLe85S2VdUxPT7Np09z34gMPPIBSiiuvvBKAF77whXiex65du1i1ahVAJdp5+fLlJ7SfZ0qnZYT6mc98hj/90z/l3nvv5f3vfz+rV68G4Lvf/S4bNmw4HU1o6TjUAtcLS88GXPf81Xvxb//0mW76MXUscG1YktSW8bMaXJdVDbCLWfesANh2Ng3nL20B7AUkYcoWwG6ppZYWjMp9gKPpyJEjbN68mb6+Ps4777zf6bFw0zRPGF4fOnSIp59+muXLl7N69erfCY6U2+77/jHjTnzfZ8uWLYyPjzd2emeOYDz4RUSqNtZD5JLoSCdiai9QhtMOZCZRuWlEx3KMyVKBRQ1M70cAOtoLkW5cpckancT91Bz07VqNmNqLUF4lZkALA9W+HG3G0Yf3z6O/pX6KZSGLPsoXCOmjsZGdPWAWg8KSooDKZcg7YVQuhw2EQk6w1XgHro7ibd8y78B4gMDfsx09m0K0d2L0LwGl8A7uhb5luJueQLhzYE8UcuhSm+VsEk+aOG0WzIJbVJhCklciAKXleImIQTofrMM0BfPRsGGbOI5FLpmnmYyyQ7yJpIRQVJKZarK8JTBo3uczS67mZq5oBKAUptn8GivnTYdjBrON4HXJddys4GK52KFoApbLsSIAdqh+7GVVTW9UGNKugtsAoTaL9Pgc7LVCc3AbwLJqtyFECcaWxqxGA2e1mGdbdxIhvNxc8IeYF/Uzv6ijVcjW/G/My3mRuXTt/14Ru6+b4uh48H++djrU5nR7rkYXFX6xFI0RtdC+wgibaDQqN7dPTqeDYUrcQgSGlgc3pKSFzBxBlCC5UC4ifQQNiFgEcnkIh4L8lHwhyCmRAmGaUCxdRx6IQpHIzz6MjifIvfjDdU96GIZBV1cXXV3BzbNCoVCJGHn66afxfZ/29vYKzI5EIieNJZTzrhcLm8hkMjWO54Xs1H3ggQf44Q9/yKc+9SlgLk3BNE2+/OUv82d/9mdAUHDyBz/4AXfffTfvfOc7ueCCCypJCxii9GGySPUs2n7bbbdxww03cPnll3PFFVdwxx13kMlkuPHGGwF4wxvewNDQUCU3+9Zbb+X3fu/3+PSnP80rX/lK7r77bh555BG+/OUvA0F/6R3veAd/8zd/w5o1axgeHuaDH/wgg4ODFUB+3nnn8fKXv5y3v/3tAPzmN7/hlltu4brrrmNwcBAIYmEuu+wy/uzP/ow77rgDpRR/+Zd/ycte9rIaN/ZC1mkZnV588cVs3ry57vVPfvKTJ5RX19KpUwtcLyw9W3BtzNZ3ghaajgdcdyxtI/nI4TPc0tOnMsCOr+k8KwB259vexc7Pf6IFsBeYWgD7BNRyXrfU0hmTUort27dz4MABLrjggsrA63fRiTivfd9n69atlYF+T0/P77z9Mvg+Vu51Nptl06ZNGIbR1Oktp7YhQgV0x/ngC5gahVwK3bEcOblzbsYynI50kRZtxIVEtS9HpA4hVACmVOcqRKmwmw3YBFnZOrEC7cQDl7WaB0dDCYSXQ07vAwv0ikF0qAedKyAyJUhWigxQvkaqLEpGkfE42ii5PIsz+LMp6Ogk6vkBoixtR/Yvwd75FM5F56AjCdzJadw9u7HWXoT7zOYKLNfTSbzpJEiJed7z0LMp5AXnoien4eDBwN2aCuhw1s0TBrQQ2CVHsFdQGNrH90zCcRNdCu62HfCTxdL7Vv8eGbZEho5+I0UmZzCiNn6m2HC6IXSlHY1kGiB8r2m0iFVatpkr2goFME/Of++q21iC407EYHay3gEuSjTfEI3PWUPO5Uk3AuA1xRAbdCeqndlBYUiJ9ufWEQD6KjgbNevgdTXcnu9Ut8IG1UNWoTWiLY5OBd5pwxTMTzyxozYVH3JVJnelTfNyxs1cbQyInDkS0OdylEVmum6/nd6uCrwW6QbTly0l+8wBAHx3roFmwsabmXc+CZBRC+H5cw7RiTGMdhe/YyUycwQVHwBpIDITyMIMGonqWIExVSpw6lV9LoacAGT7Dd7zkIOwFWZ6E17bpSCaO4Udx2FgYICBgQG01mQyGZLJJJOTk+zatasST1H++V1cx77vLxrXNQSf8dXO6zPt1H300UdZt24dUO/U3bhxY8335g9+8AM+/vGP8+CDD9bEd3V2dnLjjTdy44038tBDD/FP//RPvOc97wkmilPYnz4dEife9te97nWMj4/zoQ99iNHRUS655BLuu+++SuLE/v37a87ZDRs2cNddd/GBD3yA973vfaxZs4Z7772XCy+8sDLPu971LjKZDDfffDPT09O86EUv4r777qvpI3z729/mzW9+M08++SSvfe1rec1rXsPnPve5ynQpJT/60Y9429vexlVXXUU0GuW//tf/yqc/vfCNj2WdlpHpypUrefjhhyt348rK5/Ncdtll7N69u8mSLZ0ONQLXo9/eipACaQadH+Ur0lsmF2XGdTar2bnLR2+uz6ZbiHpWGdcZZ1E5rguzBfb8+27crIswZU1xxtSW8ecUuC7Lz7jM7khWHNgHHztMds908Ahrd4Thlw5j2AbFqSx2x7N7bPl06Sdv/wDO/izFyBSLPULkl//W+IaQacLQUDDQH9mRZWhNZEED7MPfqnWwSUsiPcnUA/vxXT8Y/wnofcmyFsBuqaWWzpiy2SxPPPEESik2bNhANBo9Kes9XnidyWR4/PHHkVKyYcMGwuHwSdl+eaB6tDaMjY2xefNmhoaGWLt2bXMg42UDB2UmyJnW8TaU0wZCoNqXIWZGStANVGcQ89Gu85CcDuaXFrp9BTrUBjMHEf48IGbHwCsgp/YG85cLOSoXkIj0YURuzlksCil0YRZtL0NM7AleK7nVlK8R7nRQKM6RaOmgQlG0X8DwXUJdCbx9IxCJQ8kxLZxQkL87dgA4gGnacP5F6IKLufYC/MMH0dPJYOOxNoyePrynHweg/G6JlQOIoZXMPvibAD2WKKVCYmgfLQjGOFrjeyrIvtalDGep8dP5gFk0eDpAmhJ5lK9GIQXk8kSGOpnd3ri2k4CjuqINAwSCcNxoGC1ilMBvM1e05RiAQmhwogaFzLxsZUEAKKtg/nzJSrSFFzR4XnOriyHaEQPmAfDqYoeNCkMaVcUMBQK7PUShKkfcnNcua14sSLVzO2jvvPzpkju9ZpsDvXgleG2FqxpY3mbVTYn5zm4Aw626VqIRjPmxIL6PM9BL4eBhZCSMKNQ78J22MLOAjISR+WzddKOjHSjBa0+jDIEdt/CzTW5E+Bo/r/DzeYQUeFJQ9KKElzyDEbMxinP9WBXtQ0W6EMUM2nAqjuygYTa4XgW8I0TQ2TWN4IZRxEIIgZN6FMc+iCcH0TKOJ/tQsqsp5BNCEIvFiMViLFu2DN/3mZmZIZlMsn//frZs2UIsFquJGDmRp2yUUgu+WGO1ypnX1TqTTt2bbrqJO++8E9d165y65Tzksh555BGklDVQdb7WrFnDX/7lXyKE4Atf+ALCEJXvg8WoZ9v2W265penNh5///Od1r732ta/lta99bfN2CMFHPvIRPvKRjzSdp7Ozk6985St897vfrSswWdbg4CDf+973jr0DC1SnZVS6d+/ehp21QqHAwYMHGyzR0ulSM8f1fHCtjlJ0ZKFpPrg+dLhh33NB6rlQnPFo4Ppsz7g+lhoVcczumSY3kWXP/XsYfukwsf4YSqlF4cA+mzOwPQ9GRmBoSGNbYlE5sCEo4ogVABXDMioAu+XALqnlvG6ppVOqRrEhZXg7ODjI2rVrTyqQOB54PTo6ylNPPXVsePwsJIRoWjSyuiDlRRdd1PRR8Yq8OSCmnAEY24+sek0bNrptWeCcnt6P8ObFW9hhUC5y9EkACkYUMzEQuLG1QGTHEfnpubbnpyE/je4+B5HcDfEBlBUKcrUz4ygzgipEYN/Tc8vgltpiILRC+yANn2zeIx+OEjYDzGwIFzeXQXZ2o4slMFj1lKSOd1EsGPibH6/ZBWNgCaJ/CAp5vG1P1R0inegh88gmhBcAv85EDA4EKNPO5dBCEkqYQBGvqIlEodyVlkKjXY9wwqxxAle2bYJUjR3VAGbYQuAT6gzV5CNXS6LqYHDN9BJ3dZpEi1TyphvEbcC8vOmYWQevrdCcK9mQjfuT5RsgAkGoQcFFWbUDjYyzsgp4S1UPwM15UMhOzIPXZu10c97HwXy4LZWCSBiywbXQCF5b7fFKDIw1z9kdbKNqn0JG3fIil69EVod7OoF6s40fCQ6G2ZEAxuuml9ttd3VQCXmvkp6dqfytFBCO4U0HZ5J0DGTYROU8kEHRRlWV0a2VpjiaxZvcg5hJYF05Fxmh7SgIgTkemBm0kOhwGGHKAFjnC6Cq3iCtgxtKlgWFPHg+2pQwk0aHerBiB0GBzVY0Jr7swTOG8GUXWjYvbGcYRgVUAxSLRaampkgmk2zduhXXdUkkEpXCj7FY7KhPfS8253Umk6m7KXsmnbq33HILL33pS5FS1jl1j1ejo6Ns3LiRxx57jEceeYRt27YRj8eDiVLUfKYvOi3mtp+FOqUj0h/+8IeVv3/yk5+QSCQq//u+z/3338/w8PCpbEJLR9HRokLOBnBth2XguF74XBd4boBrrXULXB9DxwOwDdtYNBEizxmADWcFwBZStAB2Sy21dFqllGLbtm2MjIxw4YUXHhvePgsdDV5Xb/+iiy46ZcXkDcOoiw0pFAo8/vjjuK573AUphRu4Nf34KsToboQ3z91pOjVwWke7mcoL2iI2UkhEYRqRGqnM7vgZdHJnAKen9gZw2hxEZJOI7CTaDEO8t1LMkZkDFT+q6lwJ2kTIDNoOQ7HUFj/4rUvEUbk+XjFJsWgT7e1FmKXj4M1CNo1ctgKVKkUwlLOJe4Zwc+AfrIpCKR+DREfgti4WEOEIxpIVYFoURvaRD3XApicrmc4AspANuKmUiFwO3zBxImV4rTANScGTSGeu0F0oagTfk/MkBRiFPIYlamIdyjJCBuBjO837AkIpBDRdR7lQYDNXtFFatVQ+QsK86GZMaw7MOo3ypkNzYLdRtracF6nRqOBidV602aC4pKxar9BgtkXxZubgtJS6hg3b8/oZ8+9dzc+sNsz6/TIH+vB27Q3+thpMr3ZWNzi2ZtVTCPPzrcv74ZRAvtUWgwYP9UY64qQA1278/lulYqdWexyy9fBaTdQWdXSPTJXO1RKsLvhIx0B7GmlIZNzESxcrHN6MW1ghA13wULF+tBNHey6yOItMj1bti4JcDj8ax8hlS0HsJad1Nh+Qc8uEbMkd7qvgZ88+xL79qGVDyFIdM4GH0C6O+0gQty7C+LIPX/bhGX0gmhc4tW2bvr4++vr60FqTzWYredl79uxBSlkTMeI4tes6G5zXcOacunfdddexG13SG9/4Rt74xjfWvDY6Osof/uEfBuZHIfj93/99PvrRj7Jq1aqA/T0HM69bOnU6paPR8mMJQghuuOGGmmmWZbFixYpFlbFyNulYGddnA7huHwyd3VEhixBcu0W/Ba6PQ8cC2KtevmpRZWA/FwD26jVi0WVgQz3AdidyrQxsOLVOkZaLo6WWKspmszz++ONA4CaLRCKnZDvN4HU5pkRrfUq3D9Q5r5PJJE888QRdXV2sW7fu+OsAeQFMErjIqEZ3rULLCGRmwFOQTyFm5p5sFZkJOoGisRIjc5ickSBvOLQZRcxiCm2GIN4/B6en99XCacMO3N7SqmRlQ20xRwDdbaNjy1HaQRwIIiFFiSlNT03R25HDiPWUYjxccMJI7YFSiLCNHstS6tgAYHT1Yj+zCWftMnR7L346R2H3HsyV51RiQgB0Lou3Yws4IVTfEOZ0kuIFawn54O7aDcUiTAfxHYZlgBtwQduR4IJbUEil8H2J3RlFSRcoYjsC5dafM9IA4QWRHulkfaSHaQc7bc6PYykvb86FUYTbTNKN8qZL4NJqEi0iS3HPAkEobtYVbazJm7aoU7VrWSpVB9HnR3TUFVwUZXhdcoDPp+fUOrMB7M5YLbyeH9kx7/Q35hmnZbEQwFQ32Nf5TmwAs7MNb1dp+QaXk63n3hOjEdwuZCo3A6pvAFQrFJXkZ8GMOg3hdSxqkwLae7thogGcng7c2GbEgfrUECjWFnVkzcXo5F5ELtiY2WbjzRahlNqiSjnYwpTBQ2O2BAXa9ZHpUXytg+gQ5eG3LwdpInJTyFySdHiIaKZ0I8v3qel4xyJQKEAkFMDssiwTYiFwPTzRjdA5tIxgqjmXudQ5pL8Xwx/F9gw0Fr7RXwLa3UeNGIlGo0SjUZYuXYpSqhIxMjIywtatW4lGoxWQ3d7eXinYuBhUzv8+WXFYC0FKKS699FKuv/56fu/3fq/yejIZRDsJKeby2BehFnPbz0ad0pFo2V0wPDzMww8/XF8tu6UzouMpzng2gOuztTjjYgbXQAtcH6eOBrAXYxHHYwLs0uW6WAH2Yi3iCLUAu1XEsaWWWjodEkKc0piO+WoEr48cOcLmzZvp7+/n3HPPPeXuvbLzWmvNnj172LVrF2vXrmXp0qUnVgy95LxGBxBP5McRgO8sQczuR8d60bFeRHoMUZhFGw4zIk77dACUI26OCIAPqmsVSBuKaRBGJSoCgmliej/CL0WASAvdvhxt2mBYyLHaWgpC++j8LMymEPkg5sAsFfsLxduQZBBKIy2NFiayqwdtBI+wS+mjsxlEZw8UC+UDFmx3ahymxpHhOOaSZZDLYp5/CSp5BDV6KNh2dy+YNtb+gFw6pUKNVm8MufICZn/165LTuVQ4E4EpFRoNQiC1wvPAjtmoUpstE3KZ+pzh8jvlRJvB62AOmWpcM8OqcmQ7EaMhvJYlGNwICkNt3nQoatTBa1l1KhvzqxJS70oOxU0yVfsyP3LDngfALac2D1r4PsKx0YU5OCzmPWVgxWrrtcj5kR7KnTe9tt0CMPu68Q4G7mE5D24DWGGLMmY16yOtcXLTlb8bwe/AWW2RT7kN4TdQcdSbTuMZjNL1aYYa3DUArMwUGAaZfIaOxpvA7pkr6uhmXfz945gxi1BPuC5uqbLdsIE36+JPBtePtCXezw7hLJkhtiZ4+t2Y3gcEh8XrPhfSKbKhfiLFcUTZ2W7I4NpLlz5nyjdwQk7Q4Y2Hg5sXfhFDT+DLbqRK4YsuNCD1LJIiPlEEPlIH0N3wpoFn0Bh4xnKUjOPLPpScezJ/vqSUdHR00NERHCnXdSsRI9u2baNQKBAOh1FKkUqliMfjJ/ZZegaUyWTmIjUWubTWDA4OVrK2q1W5GWvIuUdFFqMWc9vPQp2WUeiePXtOx2ZaOg4dD7gOrUosmsKM0ALXC1WNwLXv+i1wfQJqBrC15uwE2KWpixFgG5Y8OwC21wLYwKmtjv4sKpe3BF/72td43eted0qdsS2dPm3fvp09e/ac0piOahmGgda6YqwpZ0xfeOGFDAwMHGPpkyMpJYVCgU2bNpFKpbjiiitqIhWPV8LL1hRb08JG6XbkoQAmi2QATTUC1bUaDBtjcgQFVH/6qM6ViOkDlYKN2nCCrGxpBnD6yDw4rVx0bhphRxCzh9HhTnSkC1QRMXMI5fSiRw5CYc6OaokASEbbYpAtuUHNHL6OI9oS6FKDhM5BLoNcsgKdKUPfub6u7hqiMDaNSj5Te0y7ejBWrMZNpfD3bKeORw4Mk3notxWQWoa6Sgss3wVpEI4DKPyiwukQ+CpolMRH5es7IKIEg50GOc8wF3chMjmsRAh3pjZz3KwCw06jWBBBENkgBML3kaZAebX9flkFpO0G8RZGVVyzoesB/PzIjVDEqIHXget4rl85P1okgNtzbRBCYPV2UjwQgGXDml/qsD6GYz7cNguZmriM+XAbwOxKzMHrBlC+fL5Vps+bxZ45UnFWy/pIa6AUkZJyG8JvmHOyN8sKN2aDMbTRIEoFgkKYoaE+2trj0Pj+BkZ0DvT7nkIKgbn2QtT+bcGLAoyoBVLgFz2kIfBma+G/KiqKh6YRmSzeqh5MWbrOEaiOYcyJZyiHV2gEhJ1SpVABsw0s5UKA50NyFgToUAi9bS+yP4VMtIEufR4BnugJGkkRrQuI0oHUgC86sPzdFVO7Ioxv9OLJQZTRjRbNi9JblkVvby+9vb1orcnlcuzevZupqSk2bdpUgd2dnZ10dHSctIK7J1Nni/Naa40QgqeeeorPfOYzXHDBBRiGQSQSIZFIzGVrGyzu6I3Fk0iz4HQq+u2nbAT6uc99jptvvplQKHTM4Pe3v/3tp6oZLVXpeMF17NLeRQOvW+B6YaoZuE4eSLXA9QmqEcDWSoMULYC9wHQ2AGxnSRR3PNcC2C0tOL3nPe/h1ltv5bWvfS1vetOb2LBhw5lu0inRF7/4RT75yU8yOjrKxRdfzOc//3muuOKKpvNPT0/z/ve/n+9///skk0mWL1/OHXfcwSte8YrT2OoTV29vLwMDA6ftZkTZVZ3JZHj66afxPO+4M6ZPpp555hna2trYsGEDdqMqd8cjLwuh9sAtDajYckSyvnCc7hwuwekCccCTDrQPAQJMG3lka838wi+gs5MIJ46YHEFHe9DhDnBziJkRdGIIkZtCzAbbErkkIhc8Gq56zkUUsrB0Jf74KHJmHKUhXPbBlvrm2vMRxWm0EUOGHTQ+GCaiVABRRkN4E6V+QtmJO7QKL1VATdWPTWT/EMVNDyGUQhom/uAyPMvGKeTRToLcww/P28cSRBMC6RXxDQMnHIBar6iJCQ8fA6QMHMuNXK6l10zZuD9uVkHRyFAbM/PhdRUYbpQVbTmy4h4VQhBuqwXLAKKqsJ7V4Ou4GuwKDXbUpFjlIp//kMH8U3G+M1sqvwYsmw2KHVodMYoHSn+H6smvpavAslkPt6XvYXS1409Mldpd36e1ok7FWS0bvDdObq7YYaPhoPQ97JhNIVVs6EiHuZsBjeA3zDnZpaq/KQAgZpPISBizwU2DSju7O7Bl845tOp2q/F1IpYlfdgmyDK4BdDA+QIIMW+iChxExQYCf94K3RgpCnQ5SCtT0DGrZMMppA2FgTGyr2Z5AowghCnmEWwgOXjgUVDH1veC9z+Vrtk8ujziwF6ZG0VdcgSjd8FeiA0MnEaXzQ2PgizgaC43E0rVRKpIcWk0T8kfA9VCiHd/oq4oYaUwPhRBEIhHa2trQWnPBBRcwOztLMpnk8OHDbNu2jXA4XAHZHR0dxx/NdIpUzvQ+W5zXAPl8nrvvvptcLkdPTw+2bTM7O8vMTHAtCrHIY0MWuJN/IetU9NtP2RX8mc98huuvv55QKMRnPvOZpvMJIVrw+jToRMD1YrlIn0vg+uCvn2Rnxln04Np3VQtcPwvNB9hTI7N0DMXPXoBdOs1bAPv0K/GiIWZ+NdIC2PIUOq8XSTbjQtPIyAg/+tGP+PrXv85LXvISVq5cyY033sgNN9xwSgr8nQl95zvf4bbbbuPOO+/kyiuv5I477uCaa65h27Zt9Pb21s1fLBZ52cteRm9vL9/97ncZGhpi3759tLe3n/7Gn6A6OjrwvOZw52SrDK9/+9vf0tvby/nnn39ai3wdPHiQdDpNX18fl1xyybPva2sNbg4d60dkJ9DSQmb2IiwXPTCEtjvQ+QL4EjkPUJmqgM6Mg5OA5G50fADtxBHFWUgdhsQSyM9UijmKzDgiE0QXqJ5zEV4BHe+HzDgiH4AJbTiQGESOzzmijQgU2gbA6cfZuSlYFwG4FJaF0ArtKYyQRGsjiAqRdmk66GwaEW+HUgSFbEtgjTyGNdyH6B7Cz3sUDo4ge/rxnn68AkGF72Ec2o8IRTAHl+BPjRJ/4ZX42QK57TvQmQwUg3aYtoQ8KC2xS/Xf3IKP7eWZ1WHszijCKNAo85gSOJa6caekGhw7ifobFNVguBEADfKm59YRikgyydp5gniXUt50gzbOj9wIxe1aeD0vcmM+RJ8fmSEA2dOJOjJZ2ocG8Do8F5NhNYLbuTkgOz9Tu9KOng78iam6gpGV5YyqIpCqfr/tmSNBY3W9s7ssJ2ZRSBUr0Sx1bSjtxvxjWJYs7ZdRzDWcLoDQYC+yyXQAO+Yg3VTT6e2REJMAoRBWVOFOjaGWrsLWCuPQnuC9MwXSMlCZ4Jz2qz5PZdREKIUmAKY6VUAUZpEIZPow2nDw4/1kckVCKoMRiiFzUwivFNmjNGRK7Y9WZV97PrhucHoKoC2KsAx0AfxINxqJqScr4Do4Hj5Sz6JEDFPPoHDQIlaJGNEiitSpyjKGnsbwptFsx5edgBmAbKMPJdvrjlW5YKOUkkQiQSKRYHh4GM/zKhEjO3fuJJ/P09bWVsnLjsfjpz0ru1Ao4Hneab9peirV1tbGDTfcQCKR4MYbbyQejzM1NcXf//3fBwbWVsHG56xORb/9lI08q6NCWrEhZ1YtcL2w9GzAdc9fvRf/9oVf3PRY4NqwJKkt4y1w/SxUDbCLWfesANh2Ng3nL4Xu5S0H9gKRMGULYLe0IGWaJq9+9at59atfzdjYGN/61rf4xje+wQc/+EFe/vKX86Y3vYk//MM/XDSFmxrpb//2b7npppu48cYbAbjzzjv5l3/5F7761a/ynve8p27+r371qySTSR588EGs0rPsK1asOJ1NXhTSWrNz504gqMOzcuXK07Zt3/fZsmUL4+PjtLW10d3d/bv1tf08AoW2nCBjOtSJyAWAWbizoHwoWDBziLTZgScd2kwPmZ2gEO7DVllEqlTMcfZwxUWtes4F34Vob1BA0Q1iA7RhoxNLKnC63HId60VHekB5iIkddc00rXbUviB2RAHCL41DbCsomFj0EI6HUlFkewe65K4UFKGQQ/QPoQulZcrHKz2DTs8g4l2IcITs5AT+0lVElYceCbJ8VXcfqljA2x0Un/RLbu1w3ESuezGzv/gFAhF8H+dLDFBqtK9RPshiDl9GsNtCID2gPo+acgSJ1phhEy9XC6ANUZUV3SAWpBoMS60xHYlXmFvGtGvB7/x1mPPypqXyEYZAVxlcqp3ZAHak9kbNfDBrzP+/QWSG1dtFoQyvG3z1W2LuOJgN9tssZJGxCCqdrcvUrqwjHqYA2A2c2wB26WmDRrEkAIZXxIkaFDJ+DeCvWUc4+I5o5OyGuZz2ZtOl0hhhG5FrDp/tzjZkbrzpdNPUiOnmy5OaxuzqpOucbsxkkOvO7HTwWwisDgutg2iQ+RKmQBd8lKfxS25p101iHSoSOTeG3RlB+AWM6X20AbnwAKZfRLUNglfASB+qnONEw5ApZV97VR1wxyoVtpZBfER2EqK9mOoIYOCLdrQwESoX3LgSDoYObnhJCpWIEU90IXURX3QGBWj1DAKNxghgtyqdb2oMPFCESnnZCXyjDy1C+L7f8HvfNE16enro6ekBIJfLVWD2gQPBIwJlR3ZnZ+dpeQookwk+V88GeF2+afDjH/+YgwcP8nd/93eVaQMDA3zkIx8J4PWpLIB+OrSY236GdSr67a1R51muFrheWHq24NqYbRKKtoB0POC6Y2kbyUfqH21t6fhUBtjxNZ1nBcDufNu72Pn5T5QAditCZKGoBbBpOa8XuPr6+njRi17E9u3b2b59O5s3b+aGG26go6ODr33ta7zkJS850008YRWLRR599FHe+973Vl6TUnL11VezcePGhsv88Ic/ZP369fzlX/4lP/jBD+jp6eFP/uRPePe7393UVVwoFCgUCpX/U6kUbW1tJ3dnFpAKhQJPPPEEhUIB0zRPa/H4bDbLpk2bMAyDDRs2sHXr1rqikScsr+SGLBFQ7cQq8FrZPTA5jigEUCzmBfELFGHKGSJsGmgzDF5hLuda2uj2pTXOaY1Atw2iQ+2g3IZwWlsRRHIXwsujzRAZM0HBU7SJPMhO2P30HDY0Qshi6RFyQwQ82HWRbgqfCDISqmDKSnxIPIZ/KHCAU+VOVn0rye/eB5k0TqW9IOIJzLUXkJ9KIkb21x+3ZWtJP7ixAn3LH8NaCQzpg5SE4gYCD8/VhKImutFntRBoT1XGTKGEQ3oevK52ZBtekfmaX/8rHDeZrSp0aM7Lo57viq7Lm0bgJBzyyTmn73xwa82DyWKerVn4HoTDkAvWIQV17NgsgWWod2YD2IXZpvtQaUdPO4V0FstuAq8tXdrHBg0AnNREsK1wk0BqIBQ1Ub6mMd4OMquNJs5uAEP5CFFybjcZG4f62pHpqcYrAOyIjTjcfLrpZZHp6abThWXS96ILYXRv/bShZRSTE4hsKZfaEJhRKwDZFqi0V3dovOk8Ou8iQwZWbxei9DkyY/fRlhsNMqmzE1U76AR5NG6DmzdSBG9doQi5IghQ7kHkeBK9ZAgZi2HoadABbNYiDJglUB0UcwTwRDeGnghc/To4dzQGnmgHLISuH/sqEcXytwfxPy74IkF/3CaVi4P2m0aMAITDYcLhMIODg2itKxEjR44cYceOHTiOU3Fld3R0VG4In0yl0+lK3MnZoomJCZLJZN3rlegjQwSf+4tUi7ntC0knq99+Wkacvu/z9a9/nfvvv58jR45UiqWU9cADD5yOZjznNB9cH/nJ3uBvKZBmkKemfEV6y+SizLjOZjU7d/nozQ2KSixAPauM64yzqBzXhVSBPT/djZt1EaasKc6Y2jLeAtcnQX7GZXZHsuLAPvjYYbJ7pkFDuDvC8EuHMWyD4lQWu6N50ZOFoJ+8/QM4+7MUI1Ms9gzsX/5b4xtMpglDQ2ADIzuyDK2JLGiAffhbtQW6pCWRnmTqgf34rl95VLT3JcvOfoDd0oLT2NgY//RP/8TXvvY1du/ezbXXXsuPf/xjrr76ajKZDB/5yEe44YYb2Ldv35lu6glrYmIC3/frihf29fXxzDPPNFxm9+7dPPDAA1x//fX867/+Kzt37uStb30rruty++23N1zmYx/7GP/7f//vmtd0o1zfU6zTYZiYnJzkySefpLOzk8suu4xf/epXvzs8Pk6NjY2xefNmhoaGWLt2LVJKpJR1Y6ATlltyQZYJqBl8z2s7AVaEvB3FKaQrxe7KcLojuYsyedTSRCeWou0Y+EVkclfNJgQaZTiI5O4ATtsxVLwPtEakRtHtSxATOypF2ISXJ+rliZjhwLnt5tBrL0GlZlCH96LNCLJQhhul42+aQQFI30NGTbQWiLaOSkFb6Zh42TSYFtotgd3l55I7MgXZTC2WFAJj2TDuIw9iEORZG0uHkW3teDNT+CJM/rfzsq9LrlqlNcL3UYaBEzUBD7/gY8VFUMRunkQkhBBzN3/saP13n6i6nuTMbN10Y16hQCciqZ7LmJc3Pb9YYqO8aadtDl7Pd2YDmKJ2fjnvPBRCYA714+0Mnpaudo+XZVtQHnHJBuzZSk8Ggd+e3xBuA1iJCAXqM7Ur2/DzVftY3wajmMMOGw2PQWUdIYFbaFKNETBRWEeB30JrwgmzDvBXK9rXhphoPnZ2bIU4SiyS44B1/vkUd+xE52vjRcyVq7D9WXjmsaA9fYPIzm50oYCSAr1/D6I4dw7ia7xUERmxUGkXIQVGzMJPu0GNHA1Wh41pysBF7RdQ8QFUuAsjOVLXNi0ttN2FTJUc31IGMFspQEPRq4XaGkRqBvIZtGnC6sBV7BNF4FUc16VZUSKOL2JInaOS8VKZbiLJI3VwbKsjRtASQ4/XnNmGnqErImkLzRLK78WX3aWIkX6USDS9+SCEoK2tjba2NlasWIHneUxPT5NMJtmzZw9PPfVUJWKko6ODRCJxUp7qymazRKPRRWMYPJrKx+Oqq67innvu4a1vfSt//ud/juM4xGIx7r777vKMi9u0sZjbvgB0svvtp2W0eeutt/L1r3+dV77ylVx44YVnxQW70NXIcQ314Fp5C9udWa354PrQ4cZ1VBaingvFGY8GrlsZ1ydXjYo4ZvdMk5vIsuf+PQy/dJhYfwyl1KJwYJ/NRRw9D0ZGYGhIY1tiUTmwISjiiBV0Ug3LqADss96BLUQFopySdbd0wvrDP/xDfvKTn3DOOedw00038YY3vIHOzs7K9Gg0yl/91V/xyU9+8gy28vRKKUVvby9f/vKXMQyDdevWMTIywic/+cmm8Pq9730vt912W+X/VOooj64vUmmt2b17N7t372bt2rUsXboUIQSGYZxyeK2UYseOHezfv5+LLrqoJtfxZGxfeCV4XQY+RuAOVHYbRnofEQd0uBMd7kUXBeQy9XBaeShpIKb2IrwcOtyBjnSD7yJSI0Ghx2o4XUwjJtOBazvehyhm0N1r8DJJzFzgnFSxPoRfREwHA1DBESTgDiTw7SUY+5Jow0GWyu2JUoVA7bpIfHw/hOjsBlHKiJY+5HOI3kEoBMtklSKaG0Mv60L2LsN3FcVDYwGkfvrxuf3TGv/AHlSiA9neAZMjxDdcgV/0yW95GpXNQ8ErHT6J8AQaGRTq0+DnXSzloxpACxkOgaqC1w3iMWRVFrPIFbC7IhQns3OvzYOm84slGvOcflIppGOhCqW87gbg1676/p2fmQ21DnAhCEDkvO8is7ONMm4VDQZYtjdnFpofM1Jup9WdwB1NBvdWGmVWO4EzthncdtLBTY5mcBsgFDMaxpJUtmGJprEkAIbvNszkrla03aRhZExJ4ZgFE00nE3YUctUqinv2zEVwlNu3eg1mYQoxeohwh40cXI2yw7ij44hwFGP6ILhz75ceO4Q/dghj7UWwdwdycBkiHEGP7EalgtseZruDNx2cl9rXeDOl5QUYdjDu174OxmJaoa0o5pGniAHKcFDxfpAmIj8LhjEHriFofzYXOLHLcTTRSHBd+qWiprEIOAbSzaMIoUQ74CGrwHVldcLBUoGZKSjm2IbGAO0hKSD13HlWjhjxZA+GHkeLGD4hRGndGhtPacJW6aaHOhJEl3ib8WQ/WtiVvOzAAd5Y5adyyk/mFAoFkskkyWSSkZERlFK0t7dXnNmRSORZ8ax0On3WwOvyPrz85S/n9ttv5+Mf/zgPP/wwXV1dTExMsHv37mDGFrx+zupU9NtPy0jz7rvv5p//+Z8XfOXzs0XNokLOFnBth2XguF74XBd4boBrrXULXJ9mHQ/ANmxj0USIPGcANpwVAFtIcfYD7JYWlHp7e/nP//xP1q9f33Senp6eRVtnpbu7G8MwGBsbq3l9bGysaWGbgYEBLMuqiQg577zzGB0dpVgsYs+nYoDjODiOU/f62aJisciTTz5JNpvlyiuvrIlEOdXwulAo8Pjjj+O6LuvXr6/LNZVS/u7bd7Now0aIsrM6+B6ZTufpKs0iVBHt+ojxfYFzOtbLrGdiCxcnN4nuXl0Lp3NTiNxUAKcTS4JluldDdhKRDWCijvWC7yGm9gbLABLwzSh0r0K4OZg5WNNUhWQmE6H98JOltoYrReqEJcEDXSgg3SKespHxGJqS81oH4FAmOvAnS7Eovldqbwa9byuivQ+kQOezmBdcip6dwdu/GwEYS1agMrP4+wKA4u94CgjAp1jaS/qZscBtbBC0AxHkOLvg54oYBYUfrs+lFSEb5jg01jwAKkxZ59eODMRr4LWc5+g1ZIP/5w0B7K4Y+UNBDEWjSI7qQobzM7OhBMB7ulDjk1gho+E9VCtslm4tNC52aM8cqfzdzJVst0dxR5PBPjaC16XICNkEbpu5WUxb1gH8mm2E5VFjaE2p62JSqiWVjxOxOBq8Dkdk5UmFRnLCAtXdhWrgvrbWnouZOoQo5LGW9yL6hvA9TWHPPszBIYyJvXOubM9F7Q9uLoXOfR7q8AHk8BoA/NERSE0DYJx/Mf6WJwBQe+difIRtYETMACAb9btkRAMHtp8MdkYYRQr/upfwkiPEnxcUAZZ+Aab3oZxEcFfBc/E7VyMLo0E0idZBscZcYc41lqm+CIzgSRDPR3seWoRLDmm/4rRWOKCLICxMNUf9BT6GnsInjqSARuCLrkoxR0ERX3ZjqlKuv04jCZ509ImiRYiCl0WIELaZr1x7nujGUKMIwPL3lyJG2vDkAMrowZc9IJr3Vx3HYWBggIGBAbTWpNNpkskkExMT7Nq1C8uyaiJGGn3XNlImkyEajR7XvItFP//5z3nBC17A9773PX72s58xPj5OLBbjJS95CZdeemkLXj+HdSr67adllGnbNqtXrz4dm3rO62gZ12cLuG4fDJ3dUSGLEFy7RX9xgWsBdncEaTfPRquWn3Vxp/LHnvE061gAe9XLVy2qDOznAsBevUYsugxsqAfY7kTu7M7AFvIUOq8Xx3u+0PSVr3zlmPMIIVi+fPlpaM3Jl23brFu3jvvvv59rr70WCFy8999/P7fcckvDZV74whdy1113oZSqPMK7fft2BgYGjnswfTZpamqKJ554gkQiwfr16+syS08lvE4mkzzxxBN0dXWxbt06zAYV7U6a89ppR6vgu7FQyBIBnGgcMuNoDdoegkPPzMHp9BHaAE860LkCoTx010pIH0GUcop1rA/8ImIqGERWCjNGulBtQ4jCLCJzoKYtGoFoH0SOluC0kOi2JWg7AsUMKlmgPbV3bgE7hMhMB4XcStAYIRB+HjwPGbEDNmY7lCmc7xh4szOYQFskXPHS6oE15LfvROdKEO1g6ZHjSJT0wHI6HBt/pkHmcFc3mWf2VVyDZZDsa7CUhwKMeBip0zTqNknbrIHXplfbNzSiIeZTTydRey3OL6ZoqnmguQH4tdvCFXjdyLVsqjmXsNXEtWz09aDGJ5tGcji6wCylPOgGy1v5DGZbGC+Vq4sdqcwTCa65+QUhK/uRD843owncBgjFjYYAv7KNY0QRS+1jmEfv30eiEurjyCsKRwSeK4LYjXmyEzbG9ChCuBRXL0V29CCyeQo7duGcdx5ydBei9J7qdAqdTiGA6IUXo6cmEWsuQOezqAN7wQveN+O8i/G3BnC6ct4KgRhcitE3hJqaCHLoqqNITBO5/By8HXNxb0bEBMNAKx+Uxk/Xuse1r/GncxAzmPLjxI0sJj6u3YGhPWS2BONzc20gHgN0EAnjzotCiYYhk4OZUnTebB7x4H3o7i7EmtUIQOhZBFmUiCP1DL7oQGMgdRZJFl+0I3UagRecd6VijhrwRC9Cq9I8M5XPtLlIkkkSJUO1wkGJGD4Wpp6qO4eFLmCpg0h/GxqJL7vwZT++0Rc4xY8SMRKPx4nH4yxfvhzf95mZmSGZTLJv3z6efvpp4vF4pfBje3t704iRMrw+G5zXvu9jGAYf+chH+C//5b/wnve8h3POOacyvfJUV6tg43NWp6LfflpGmH/1V3/FZz/7Wb7whS+cFRfrQtWxijOeLeD6bC3OuJjBNbCowHWkBHtPRIWwSf7QwiuceTSAvRiLOJ7tAHuxFnGEWoA988sREi8eOrsBdksLSp/73Ocavi6EIBQKsXr1aq666qqmhQoXg2677TZuuOEGLr/8cq644gruuOMOMpkMN954IwBveMMbGBoa4mMf+xgAb3nLW/jCF77Arbfeytve9jZ27NjBRz/6Ud7+9refyd04Lp3M8YDWmr1797Jz507WrFnD8uXLG67fMAy8o+TQ/q7bro4oaSQpJcXiUYjZ8cjNop0Y2lf4GORzAbyORKOQAZ1YCb6P7l8NEwcQJbias9oxtYdIBk7kIGlWoOP9qGgPIj+DSNe6/jUSHe7EKMNpaZEyukBaRC2NNC1kVTFHoRWkDkJ8ENwMRlQzbS4nIi2MiRFEKBy00QgjRXAchBMCZtCFIiImUJ6F7OoFERDKTD5LxC1CJAZuCQqvvABvMoUuzLPGCglDy4nt2BIEPgiBMbQc0d6Jn07h+xb5TY/VLlKCYUqB1EWUtLA64uCnUV59f1zM+3wRSmFHDIrZoBNihm3mw2vbnFcccV4xRaE1MhFDlQBgQ1d0aK6f0CiSwyhmSwX2PIxmxRITEVzKxRDrZWeSpW01z4O2O2L46VzD2BEA2yiNCXSTvOn0FNIQTeE2gBM2kFI3NUabsoTem3RppVJYlnk0YzWhsKBBLc1g+x0O0hRB/8aWaF9TnC3ipl1Cg22IoosoQWd7ZhJmAuAb33A5OpdBrL0AlRxHj83V+THOm3NOc7j0hILtIFadi0x0oEb2NthRCxmJ4m36TWV+uXIlwg6hUtMI28avAtcAftZDmAqnKxQc4w6JX/Tx0i5+3keYgvjyBGbYJDI7jmiPMB1aglY+pjtLDGqgr9+xCpncWVV81QggtmkEndpMbV43SkEuDzNT+CqKlBnAQolwUMQRMPTcTSVP9oDW+KINQ88iSlEtGoESHVh6zu1fjhhR2EidR1JrZBMUUCKOrUaDpogYqhQxgnYRqEokiUBhqnFMNU5R5yhal9Qf/yYyDKPiuobgaZ9yxMiWLVvwPK8mYqQaVjdzXn/xi1/kk5/8JKOjo1x88cV8/vOf54orrmjahnvuuYcPfvCD7N27lzVr1vDxj3+8JuFAa83tt9/OP/zDPzA9Pc0LX/hCvvSlL7FmzZrKPMlkkre97W386Ec/QkrJa17zGj772c9Wnhj6+c9/zmc+8xl++9vfkkqlWLNmDe985zu5/vrrg2NY2qdzzz336N+rYpE7r1uGk2etU9FvPy2jy1/96lf87Gc/49/+7d+44IIL6pwQ3//+909HM85qHQtcAy1wfRr1XAPXvusvLnDd5hDvDM9ltR1tESlq+r+LCWBrTQtgLzAZljw7ALbH2Q2wT+Vjjou5E38G9ZnPfIbx8XGy2SwdHR1A4LSNRCLEYjGOHDnCypUr+dnPfsbSpUvPcGufnV73utcxPj7Ohz70IUZHR7nkkku47777KkUc9+/fX+PoWrp0KT/5yU/4n//zf/K85z2PoaEhbr31Vt797nefqV047XJdl82bN5NKpXj+859Pe3t703kNw/jdCyY22fYVV1xBIpE46vwnZfteFmVYpKensWWEtlgMclAheaaJTAWAWneE0eHlKM9BjB/A8ub3XwTajmOMbg7mt6JB9i0gctNgh5GTVXBaubSpSVR8IIgJ0T6q+xzwcoiZQwjto7pWB1naKoAZHaWmqe4QSpSKSxohhDcb1P91gjGhLuSQvovvtSHaEmSyLgYQbwuj0MjOHnQuGOdI28KaOYC1tAPRuxTfg8LhIxiRaI0LFa3xR/YhMilkvB2mDhK/eDX+9CT5iQwqU6TccTBL2dcIsKM2pMBv0F9q9PEdjs/BaxmqtwUb7hzMNu36YooAVl8XhRK8buRqtqsKLsoGcc1CgzHQh79/pGmetG1qshylWOLMOMKUmE5tEb2aeWIOXpPYEQDLzYEow+sGeeBAKG42zNSurMMGeZTpBj7iGEApHAK/yUO6dk8cQ3s4A1GEIfELPoXpPMpV6AsvDJzTBPnnqhC8F1bYIrS0E+G5aFPjizBkg/dLC4G59kL8pzfVbEe0dyH6hxCRKP4zm+sbIgRCKfzHNgb/dnQh+wbB9/GnJpHhCP7OqmK9xQJq93ZEeydOXwKp8ujnr8PLFvC2P412NdIxcNrtuePrKQwpMNpsaBcYUROz1DdTOY9sVzttxVFk6Xr1zTA5I4Hr+bgKepM7a9vs+8GPEYaCG9jgpQAEFAoB1I6HEYZE5EZR0X60CAe5+ISRzMFuT3RhqInKDSQN+CKOJgRCYqjam2nBaExj6kkEXqWYYzqdJhr2wWiviSSRpYiRwKWt0cLBE1GEyiNJI4CieR5F68LGJ8pxyrZt+vv76e/vR2tNJpNhamqKZDLJ7t27MU2TX/3qV7S3t1cyr6v1ne98h9tuu40777yTK6+8kjvuuINrrrmGbdu20dvbW7e9Bx98kNe//vV87GMf41WvehV33XUX1157LY899hgXXhjsyyc+8Qk+97nP8Y1vfIPh4WE++MEPcs0117BlyxZCoeBz+Prrr+fw4cP89Kc/xXVdbrzxRm6++Wbuuuuuynae97zn8e53v5u+vj5+/OMf84Y3vIFEIsGrXvWqCrx+4QtfyN/93d/R2dnJVVddRSgUwnGcuRu1rdiQ56xORb/9tIws29vbefWrX306NvWc1PGA69CqBOktzasiLzS1wPXCVDNwnTyQWlTgumd5O+G2E3NeWyGT6dLfiwVga6VBirMaYB9pAezTLuUqnCVR3PHc2Q2wW1pQ+uhHP8qXv/xl/vEf/5FVq1YBsHPnTt785jdz880388IXvpDrrruO//k//yff/e53z3Brn71uueWWpjEhP//5z+teW79+Pb/5zW9OcasWpmZmZnj88ceJxWJs2LDhmFEpJzM2JJVK8fjjjxOJRI5r23ByMq/z6SmKXhZLCkKJwLWohQm6tN5qqKc1FMAYexIDKJoxzMRAEA+ST4EdqYXTbgaR3IVuGwTtgVao7nMozk7iFCYDANW1BjG1pwKnRTaARdoMo7pWglcEOwr5uUJtnhGBfAgmtgYvmA6yMB44sA0DiqA9H1HM4hdDZP0iQgsMwDY0eUC2xfEP7J/bL4BcBr3vGUTnAML30IU8es0FFKcmcSaPgFYYS1egUjP4B4I4FD8T9N9CERMx1E56W/BkqizFmCjALPFnv1BfsG9+XjWAU+2KdiyYZ0KUU7Nlq3spsqN+HVYiWvFrN3ItW4XqInaNxwtWd3sAr5vkSTulmxfNnNlSK5yOKJZZpJmt2bI5ajFEMzONFWoM6MsKRSRCuzSC2wCWoZs6tyGA+6LJPgCEeqIIrTDaY2gNbqZIMVUMYPRll2Me2AJCoD0dnHdAqD2EETHJxRzMkIlfqL1OjbCJPzE794LIIpesYEYLYu3t+Fser2uHLuYRuQz+M0+ClMilw4hYGzqdQs1MI+Nx1J7tc/NPTeJPTSI6uwl1x5COjeq/HG9yCm9vUPhR9g1gRwVyKnAXi5lJLMDqDCNsiS76TeNWUBoZnru5onyHuD9Vcz4ZXo6ol0d1rsRI7qJod+BJSURmIJsPbP+mGRRwBHCrrhHLCu6ieAqtNWQ9RFRh6DmgrIigZAStTUw9B66hlKOv8ygBhppFY5ZgdhAxokUIqacRpXOvXMwxHoaijmNTwBM9CNxKxEg5S1tQBJ2tHBuFQ8E8H886ubG2QghisRixWIylS5eilGJmZob/+I//4Ctf+Qrbt28nFovxv/7X/+JlL3sZL37xi/nbv/1bbrrppsoTVnfeeSf/8i//wle/+lXe85731G3js5/9LC9/+ct55zvfCcBf//Vf89Of/pQvfOEL3HnnnWitueOOO/jABz7AH/3RHwHwzW9+k76+Pu69916uu+46tm7dyn333cfDDz/M5ZdfDsDnP/95XvGKV/CpT32KwcFB3ve+99Vs99Zbb+Xf//3f+f73v8+rXvUqtNYIIfj5z3/Ok08+yZNPPsk555xDd3c3tm3PuWlb8Po5q1PRbz8to8qvfe1rp2Mzz0kdL7iOXdq7aOB1C1wvTB0NXPuuWlTgOpJwSLSF8NLF5p288qKGQFR19qZLvxcDwJ4amaVjKN4C2AtQix1gJ140xMyvRs5egC1E0/zDk7Lulk5YH/jAB/je975X6QADrF69mk996lO85jWvYffu3XziE5/gNa95zRlsZUvHq98lNkRrzf79+9m+fTurVq1ieHj4uNZ3smJDDh48yNatW1m5ciUrV6487n35XZzXWmt27dpFR3KUziUdmLkiWCFw8xBKgCrvV6mQoxFF5yViYltlHbaXhskd6LbSF6k0AxidnUTkgsiIGud0fqbyfavsOKpjOcLNgrSqtgfaiYPThhx7eu61aA863MHM5BSRZBIjW1Xsz3Eq8SFCliB4KIQQBdLJJE5fgpAVxU90QqmAIyEbnSnBQ2/OyawGzyG/dRsUgngUATiAiMYwz7sYnctAag6kV9QRJbNzvPLelYsmKi2wvRxaa1S+PldCqPrzp/qBYqNUiLJGRZdQX4z8aLoEfus7KVbp3kezvGmzkEFEw+hMrinYtaJOAPqbRG7Y08F7cLQntO02B8Oth/aVbWi3VBCycRsM5RNtt6g/CHMKRyVCNb9mDKERfuNYEi0Eke4wUgqEJVGuT2GmgJ/3g+Kll1yKPLAVhEAVgzaatonZa+IuXY2yjaDAoNsATmc97F1b8QmeupSOEcBYLfBz8/ZHK9TMFJZlI0b2QCSKMbQMDBN/7DBojXQc1L6gGCNKoUo3UGRPP6GhTmQkhtfbiXdgBDURFCSUg0txbBcxHYzhJWAD9pJO9OAwjOxBpBtYyrVGWzGEyKLzTd4/QyBNCeU4nHSKrFyBFe/G1C5yNog5UYmlGMmg3XZxivJtOW3bCNsIxk3aguI8cO17oDQUg2OlZ59CRHagVg4je3pK+5NF6SiWHi0VZ0yghYVQRQQFECaGDq7zINM6iBjxRBdS5/BFZyn+I4XAQyNJ5w3aIrOgQVLK8MfAk93B+6QVRlXAuQaK1gV45lxf4lRJSklHRwcf/vCH+fCHP8z73/9+HnvsMaanp7n55psZHR3FdV1e//rX1yxz9dVXs3Hjxobr3LhxI7fddlvNa9dccw333nsvAHv27GF0dJSrr766Mj2RSHDllVeyceNGrrvuOjZu3Eh7e3sFXANcffXVSCl56KGHmppOZ2ZmOO+88yrtBHjpS1/KZZddhu/7pFIpUqkU2Wx2Xub14hjbNNQiYVALUaei374IR5QtlXUi4HqxZI0/l8D1wV8/yc6Mc1aAa8OSpLaMLxpwPTiYIHaCmdeOM/dxOV36vdABdjHrnhUA286m4fylLYC9gCRMefYD7JYWlA4fPtwQPHqex+ho4EIbHBxkdna2bp6Wzh55nsdTTz3F1NQUl19+eeVR1OPR7+q89n2fLVu2MD4+zqWXXkp3d/cJLf9st18sFtm8eTOZTIbVbWEsR6NnXXQkBnk3gMeei0ZAuVBcbABCRXQkDsmDiELQX1HdaxCTu4Pc5dxcUTMd7UXH+yA3Uxenpp04wokjx54K/hcS3TaEtqOgPERmApEaqVlGZMbRoQQJPQkdJiy7EO2CHjuIsILvAy0tpMqgMXANgzDB93o0LPAKCtHZjS4NVaUZ7JtIdEK+NPZZdRH+kWSt+5NSjMPy1biP/LrUmKrs6+QY/vgo+e3jte2tyr6208kg/qABqBYNPoNMMdeXahbZES7B66aRHX4A36uzrefL6u+muOsAolmxxFKOeLM1WPk0VsQKOFKT7p8VMjCP0jW0is33oaxoXB41b9pxgFzjadowiHU5SDMMAtycS2G6AAq0ZSEuvBBxcBtaaXTJHe3EHUSXJLf8AmSxQXF1AYZtwL65CAxpS4Qp0UqBpg5Oa6VRro+QAlX0kbZEdrahZzP4GRfR0wdaE5oo3ZTJZvB3BE8WyIElOD0xcKJ4HQnc3buhGNxwkUtX4MgMYvIQTAYgxpTAecOojn7E/mcQ2Qb7kM8gcyn0UbqHIt6GzLn4TeC1sGSwMa/05niKmJqFmeA7U9lxVHwwiP8JdyFzc6Y3FekOnthIp+aOkWkiyvnX2VwArqu3V44YmUrh965B6hS+6MTU46W3RWPomcARTwQtLMDGEyGkziAJjoMnujH0RMmZHVRLDcB3BxoHmEDr2nsdSrSVIkmCfVWEUCIKAjxjFZ55Zgo7CyG44IIL+Pu//3u01vzqV7/iqquuYuXKlTXz9fX18cwzzzRcx+joaCVKrHr+cj+o/PtY88yPJDFNk87Ozso88/XP//zPPPzww/z93/99zevXXXddw/lTqRTf+MY3nrPO6zOVY/4Xf/EXACxbtqwux7xaO3fu5NJLL8UwDKanp5/VPh5Lp6LfflrOpOHh4Yo7odFPSyeuFrheWHo24Lrnr9571oDrjqVtiwpcx+MOiYiFlXUxM8Wj/jgFn7aoTWdXhJ6eGG09UdoHYjg9UUKD9V8GC0FlgC0EFYCtla5kYGutSwB74XcmCgWPzre9k51bDrBtwuNQbhmZyDkwtBqxdjWhi/vpvKSH3jVxpCmwbVgyJI7qLFpIKgNswxIVgN0oZ3MhqgywrZ4w2lPM/HIEdyIXOJYGogGw1uAfSqPnu5YWuoQ8tT8tnbB+//d/nze/+c1s2jSXK7pp0ybe8pa38Ad/8AcAbN68meHh4TPVxJZOUCfaP02lUjz44IO4rsuGDRtOCFzD7+Z8zmaz/OY3vyGTybBhw4YTBtcQONVOdPupVIqNGzcihGD9+vWBK1W64BcQhkb4RbDDCN8FJwF+2WHoITP7ke4hRNyg0DfMVGQ5Ij87FzFSknYSIA3k6GbkzH60kEzLDjKRIVRHcD2J1KHK/EKrAFZrhZgOojxU12pUxzDaCKGFgepag5zciUQhVRE5sxcjuxfZGUJ42dKKbChO4wqLXAkUm76HLE6jix4yFkWXaJ0oOXlFRxc6FywvTIk1O0JkWSfR519G6JJLoLuPfPcAXnWMQyn72juwh2KxlKV94QCRFZ1Ip7R+vxRFYAgM3ytVRWzwHjao8ieUXyFnRpNT2okH9myjCfh1ZoNoBdM5CrxujzZ1ZgOEcoHD/GiRG07CwWgQfVLZhqGP2n8yCnnsUPPpAKGjTNeWTaTNJLYkRqQ/ihGZo/06HME4b20AM12FKioMwyDSHSG2JI7xgudj56YbNEogEIR2bMbetwOkwAiZGBETYQukJfHztee8Kqog49oP/jZCBjIWwu8Irmtpy8p85d/e6DR+xsWI2YSW9mEvX0Kxo6u2KcNrcIwMYnQfYt8WrOReIt0hIpdeiLN+A44/hcg1ML5MjmJQRDSC72VFIoiOo3zuRKKISPODLywjANgl6aoxqLZjYIUxJ7dhJHcic5OoUDt+5yrcznNA+chCqnZ9ZSiVzgbg2rEDkB0qmYPaY4iIg/BySD2DLzoQeHiyG5+58ZNPrOSyTmPoJKaeRJJHiSiuHCgB6NrrQmMhcDH1KG0Rr1TMsRNPdOPRU4oXqcqJJ4+hp3DNc88YuIagYGMZJAohKo7UnpIzfaHqZz/7GTfeeCP/8A//wAUXXFA3/Qc/+AFvf/vbeetb38rBg0FB0p07SzeLyvB6Mf+coMo55rfffjuPPfYYF198Mddccw1HjhxpOH85x/xNb3oTmzZt4tprr+Xaa6/lqaeeqsxTzjG/8847eeihh4hGo1xzzTXk83OfGddff33lpsd3vvMdfvGLX3DzzTfXba/s9n/xi198wvt2IjoV/fbTYoV6xzveUfO/67ps2rSJ++67r5LX09Lxaz64PvKTvcHfMngcSAiB8hXpLZOLMiokm9Xs3OWjNzeptLHA9KyiQjIO/u2fPtNNP6bK4LqQKrDnp7txsy7ClDXFGVNbxkk+cvjYKzvdagCulyxJEI06LOmLEQtb0Hv88Dlk1/fmp0u/F6oDe3ZHsuLAPvjYYbJ7pkFDuDvC8EuHMWyD4lQWu+MYI5EzrJ+8/YM4+7MUI1Ms9giRX/5b43PFNGFoKHg8dGRHlqE1kQXtwD78rdoK99KSSA+mHtiP75YyFwUk1nZit4daDuyWfmd95Stf4X/8j//BunXrKoW/Pc/jpS99KV/5ylcAiMVifPrTC/+7taUTk9aakZERtm7dyvDwMKtWrXpWxoxnGxsyNjbG5s2bGRoaYu3atTVFM090+yfivG4YT2JYgAKvgDBctJcHywS/gHbaEF4pPkNVuS/NGGI6RUc+GBNoJ46K9YFWgZs5O4mYnevHSeXSzhQq0o2Y3A2RrqBIYzELqUNBXnDnMHKyBCcKKUQJbOlQOzq6DEQQHSIycw5nFepFHUlCJnBcKdvGyoHrG7R3xaGYAstG6CK6WMCIOwFgM60ggxuQ8Rje6MHSPpaOZTaN3rcV0dEfAHWlMC+4BJ2awT+4N3CSDyzFnZnGSk0HheHGAtAbagshTEn68CwCEXzv+sGYqqEKhbqXJOC0hyhM5ZBNLMe2EYDCZmDYzGcw2uOY1lHyph0D7yjObHt6NLg/qnya5UnbUSvI/20iyy8EO3SU0zQcEs2d0+EIkTaBbHfwSq5pXXLkqkQHVn8HJEcrhRCdqI1IhMCAzPAl2LueqlunMAUoTeiZx4P/LYlhSbQG3/MROnBHV6Q0ft5D2gb4oAWYEZNc11KMI6PIQg7DMQJ4XWpbALd9DPJYMQsrauIVfNxZtwbymnEbK2wgDu7AANot0KsGoXMAX5sYI08HjuNqeUUY2YV5wTp0g5sfZcmQjR+JVQpB1h0HxwHTbJp2KEIOItQNh5KNp1sSYRtoSp8NGiZVO20d7RheBpmpBWsyP43vtGGmD4DyUPEBJOlgf3IFiEdhtmqsXijtm+cHELvoEUSby/+fvT8Pk+Oq7/3x1zmnqnpfpmfRMtptWTa28CKwkSAhXPyNWZxA4p+DgVwTh4sJiYl5zGW9BnMJuWbHbDcOfCEmX3AIEMLNkxAnvsIGAo7BxvImWZZsyVpnNFtPz/RaVef8/qjunl5HktFIM6N5P48ezfSp5VRNd/U5r3rX+0O+YJGIjtX3C0HutBY9gI8xlaZ3rAG0iGDro9XfZT1iBO0hqSDNzHmSwgczHri0GcEQwZdB9rk0OcBQcl6Kr5rdyKdbhUKBwcHB+u99fX0opRgebi5OOTw8zPLlyztuY/ny5bMuX/t/eHiYFStWNC1zySWX1JdpBame5zE+Pt623x//+Mf8zu/8Dp/73Oe4/vrr2/rzD//wD3zgAx9g9erV3Hfffbzzne8E4Atf+EKwgBQLO3rjefT9TOaY33fffbziFa9g69atbTnmNd16662cf/75vPKVr+TnP//58zkrJ6S5GLefllnkzTff3PH1L3/5yzz00EOnowuLRp0c19AOrrW3MJx70A6ujxxte2Jx3upsyLieDVwvpIzrRnCdiNhkIhapkJylpEwgbWCspCHVGfBmq//PV4DdWsSxsC9LcbTAvu37WP/K9cSXx9FaL5gIkUALG2B3kufB4cMwOGhwbLGgIkQgcElhB85CZas6wJ7cPc7Ab61ZeBEic+mQXnJen7SMMVQqFf7pn/6JAwcOsHt3kOO7adMmNm3aVF/uFa94xZnq4pLmSJ7nsXPnTkZHR7nsssvo7e09/kpddLLwWGvNnj17OHDgAJs3b+4KE05UJ+q81lqza9cuhoaG2uNJlAJ0ENchKxivhFAGvBLE+6E8ibGidQe2dpbDyCEct1DfhChPIcpT6L7zENmDkFiGH19OZfIYET+HERYmsxY5Wi3mmD+GqIItE+vHRHtBe0GcSHnmcV+TGITKFHJspghdWUUxkT7sUAyzdxeUZsZKk4U8fYATSaIoYaSFjCeAMSiVkCKC50lEZoDalFU4VhAbIiTGbcy+3kj5qT1QKhIGvPFqNEE8ibf2HArjY8Q7OI6NhMLQdL3AoKw5rjsN04VAVMods5hDyRDliSKqQ9QIgKq647oYugFw+pJY5e6mI8eU8GYplii1JpYJ1V3qnWQ7ICvd34NWeRpfzGK9TiSIxTWkbMq5Ml5hZl96YAXhmIDpLBofqSSRvgjSkfhYlJetI3Rgd9smhQweBog+9SuMZaPCKojrcHXwv6fR/kyfjRuMWWVYITRIWyAci2J8APtY8ISAiqgASBsAg+dp7MI+jLKwe2MoqfHyblP/Afx1G4jkjwTFNR2F1atACrRvMOkkMjvZNm8QUxMwNYG9+cWYA92vL8F56C5hq+DJgi7wWjoWoLolviBthbC6F46VlkSooNyhqP4LFSZRIQ/hFdHJQYwVQVSmENPD6J71yOyBIGII6je4DEA8EdwkiYQCWO02nMdIKIDbtXiSfInY+HZ0Jo28+IX1xcquRdg+hkBXYXUcTZiAeNtYeqbQo0CjzCTaRAGNQOOLXgzglsaJhAye7KuvIygidbHaX4ei8xtoleFMK5/PE41G6787jsOWLVvYvn07r3/964Hg+r99+/auhZu3bt3K9u3bm8yh9957L1u3bgWCxIPly5ezffv2OqzO5XI8+OCDvOMd76hvI5vN8vDDD7NlyxYAfvSjH6G15oorrqhv9/777+fqq6/mE5/4REcHr+d5fOQjH+Htb3877373u8lkMnVn+R/+4R8uqtiQeoZ3VaFQiFCoPYK0Uqnw8MMP84EPfKBhE6cvx/yyyy6rL9Mpx/xHP/oR3/3ud9mxYwff//73T+JEnJzmatx+RmeQr371q/nABz6wVNDxBNUtKmSxgGsnIgPH9fznusDZAa6NMYsCXK9c2QyuVyfDxJ0Tv/ytsmFUdXdLZKv/L1SArRy1oDKwAy1ygA2LBmAvZWAv6deVMYZzzz2XJ598sm3gu6SFq9o4o5ump6fZsWMHtm2zbds2wrPlEZyATgZel8tlduzYgeu6bN26tWNm5Fzsv1gssmPHDowxbNu2jUgkMtPou4HzUnvgxDFGIPwySBfjFgMHtleESC9UquMRW8DK9ZTyJeTEERy/iJEOJr0KOVqFzJOHUEAE0MlVEEqAV8RIu8nBbVKroDSJHAkeSzYITHw5JpwEqRCje9oKGtp+kTKgxnZhei1M/ALKRY137AiRUAQmQQgLUR7BWFFEPApmDFPMI3wL48aQ6R6MCYCqrH51iJ6+5uzroVFMuSVyQQjKfctxnnyEBICUqFXrEJNH0WEbf7JE8XBLFEKNXXcA1CpsIUQXZ3Wk2j+v3ZkNQDYHUsyeN50Io2Z5ezj5CSr2LBuAoFiimQVeCz8I9u7y5IJMp4hHPPyS3+SaBvDXrCemc5hycN6dmEMoFUYoqIgwJmRhTbbAd0MA/V2P8IHd+KkeQu4URoNf9lBhC7/k1W8WCM/Fr3bfilhoT6NCKoCUJoQsBk5fFbWCnGpD/TNlF47gJ3sIh1yk5wbOaq/5+uKdfxHRY08hhMCJ2zgJGxD4FR/fjhAtHG0/N9ogBah0CH+yu+Wl6JWY7QollTe7s1pqRDzR3VltzT5/FAqUN0t2rB3M7bAlVMf7TqGAjAfbbcyt9/o2IXwXnV6LzB9DVK8nBoHuWY+aeLZ525aCSDgo4ljq8BkQAvwKHhl87eO6HlEnX78RIABhphHk0aIHaSaqmdYKaQpICvgkkJTrTw4oE7zXrBBU6Edi8EUP0kwiqp8RTYhS6DfRMj3ruTtdaowNqemWW27hLW95Cy960Yu4/PLLueOOO8jn83XX7vXXX8/g4CC33347EJhCX/7yl/OZz3yG1772tXz729/moYce4itf+QoQfK++613v4mMf+xgbN25k/fr1fOhDH2LlypV1QH7BBRfwqle9ire97W3ceeeduK7LTTfdxHXXXVd36N53331cffXV3HzzzVxzzTX1jGLHcchkgtnW9PQ0+/fv553vfCcjIyN4nld32Na/uxYJvF69enXTy7fddhsf+chH2hYfHR3F9/2OmeNnOsd8bGyMP/qjP+Kb3/wmyWSy6yGfCs3VuP2Mzh6/973v1d/8S5pds2VcLxZwnV4ZXtxRIQsQXLsVf1GA60SiE7g2hGYB0jUZI6hoh75odzcDLGyAfc6rzllwRRwDLV6Afe5GseCKOEJngF3LwF5QAHsuB9sLeRB/hiSlZOPGjYyNjTUVp1nS4tWRI0d48sknWbt2Leeee+7zjupo1InC6/HxcR599FF6e3vZsmULlnVqrlXHc16PjY2xY8cOli1bxgUXXIBqzZjwCgEkwsKE4ghjYYSFwA9gjZIIv4IOxRCFEYxQgYvSnSYCmB4bE92AKYEojtfSnerSqdWI4jgiF8RyGGlh0mswKlyF00/XXZgQFFwz+REIJZDHdmHsGDod5MmKqSEQUDRhYtNBLrbQHiJ3kAjg9mcQ49lgQ04IUfLQKhT8ncuA7yPdKajYyGSceoxzLT6kJ4MeCR6dF5bEzh/FXr8Mv2cZk6OThPN5ylaY0P4ZFzhaBzEiSmAlIhhjiK9O4ZddytkSuqLr2ded7qnIkEO3vAxbBesptzO8Fp5PqCfSNVYEwLFn/3pw8pM4Ebv7AkA4KmGWqVQkYRNOx9tc0wD+phcQyx7EuKbJNW08QzkUJ+ROIN3mcbPxNNK2sEpFjOfiLR8knBsOMqtdjRW1mvajJifqvnAramF8gxWx8LVAl9z6+7FxPV0dlwqpcVdtIFY8gq67qhv6IgRm7Trs4afAlkQyYZACow1uwaO04SJSQ081w+mqM1vZEhmzIN/l5gOgovaszmnH6lwosSZBBdHT19VZLYSPjDhdb00IPMQsNyaE8JB+AcJRKBXa2qUVHHdjJI5XBtuKILyZ97Wf2Yg12uyQ17EBTDiFkTZqtN09jzFBbEjFDc6vYwVPibjV35dlEKUSyhsGewWOnEKLFC4W2iviyAK+hnxJkooFsSfKTMz0U/QCAh8bZaYQ1egTA4xNWvSlRur3dIKIkTRGRCjbF2Nkous5O93qBK/f8IY3MDIywoc//GGGhoa45JJLuOeee+qg8sCBA03ff9u2bePuu+/m1ltv5YMf/CAbN27kBz/4ARdddFF9mfe+973k83luvPFGstksL3vZy7jnnnuabgB/61vf4qabbuKVr3wlUkquueaamagP4Bvf+AaFQoHbb7+9Ds4BXv7yl3P//fcDwU3eVCrFM888w/r161FK1Z8UevzxxwEQQiIW8BOHtb4fPHiwCfh2cl3Pd73tbW/jTW96E7/5m7855/uaq3H7aZk5XnrppU3ZdMYYhoaGGBkZ4X//7/99OrqwoHW84oyLBVwv1uKMCxlcAwscXCdJJEKs7Iu1geuYXcCWJ0Yzle9T9CKLFmB7ro9lqyrAFnju/Ka8ZwPAzgyGq8UbFz7AdkeL2H2RhQewlzSv9PGPf5z3vOc9/NVf/VXTJG1Ji0u+77Nr1656PuepLGR1PHhtjGH//v3s3buXTZs2sXr16lNa9Lzb/o0x7Nu3j2eeeYYLLriAVatWdd6AV0BYBmOswGVtDITTIGp25OrYzA4htIeJ9EJpsr76VCVOfPJZpBvMKTwVZoo4sWgUy4kgxvc0FfsT2sNMHoHMOuTI05hoLzqaAbccuDSdKISSyLEgXkS4ecT4M8ExJVZglINfcinLXpzyWB1MVkKDyEP7guxcQDgBkDXYSFHBSAuRjAIFTKmI7I0HhfMisXr/ZCyG/1x1rFWz6k5PoqYnCYcSVDwfIX2sF1yCyY7hHzkYrLdiFYwdxTuSDfbp+sG4IRXGhB0Kh4NYiE73GGTYhkoXeK0rSEsg/e5wMZwOI+nujLW9YhArMssQOxKVMEtNv0hcIUJhytlykHvXIP+FlxI5uhvjN7imJXglDzfZT3jiOWQjtTegywGAdgpT+D19+NEIzthR/HLgelZRC78KmYXnYg0dnoHTsaBos4pY+BUNDdEfrVAbQCfTeMsGSYztxc11MJcIiexJYlWOQszCiVsgBH7Zp5J30eddRHK4xdmoDQJwEg7W+P7uJw4QkRDku5N/Mft9A2JWkWIXcAwEN59isa7rS1PCWLO314uddmrX1bz7TB/myIG2dlGr3WMrKAfXIatcAr+MTqxA23FQNmpkV/u65RxICzV1BKMcdKQHKYpQqlD/wFRqWdqm+rML0Sgko4hwGEolfJ3EMkG0hzKTKAAFmihYMSIxD9efxlYzNwKmSmFioQlk9fpmAF8kMTj4RpBJjDR2FYFG4FGyL8PIKPNJhUKh41M8N910U9eYkBoobtS1117Ltdde23U/Qgg++tGP8tGPfrTrMplMhrvvvrtr+1133cVdd93VtR2C6Io3velNvPOd7+SGG27A932eeOIJnnvuOb74xS9WO7PAnddVeJ1MJk/IrTyfc8x/9KMf8U//9E98+tOfBoKxh9Yay7L4yle+wh//8R8f9/hORnMxbj8ts8baIwo1SSnp7+/nt37rtzj//PNPRxcWrI4HroElcH0adbaBa9/1Fzi4DrOyL0Yq7jxvcA0Qqg6iFivANoYGgC2wbLUEsM+wlC0XDcCe/OkhUr+xamEB7KXM63mn66+/nkKhwMUXX4zjOM1xCgRu2SUtLLWC4Xw+z44dO1BKtUdmnALNBq9d1+Xxxx8nl8tx+eWXk0qlTum+YcZ5bYypH3ttv1NTU8fdr3ALQc61dsAOxmsmlACjAAm1cU01W8M4CWQxeLS+xDLiuT1NTmvLL5GWPsZOIsb3QGIF2okhSlnE9DFMOAV2tF6YURTGEIVgezq9FpQFCAilEOUZSK57z0FMHEBql9pUvyJClJweorEM8pkn6+AaApNEtUdIbxSjoshkDChgigUEJYyrkL0DmBqodyR4LkgFlRm3bCmzGv/Z53Cqr3nVDGSR6sE693xMIY83fKjDHweKR3KIWnHBDkNd4dh0q3WoKiVCUUXnsOxAoagFxe7tTmECPQu5NkIQSyhcofCLflubuXQL1sGdoCTRvgjSUWhPU8mVMavXEj3a7Jg1XpA17MQdRDGLu+ZcrNIUavxYfayvGiCzmhiFiWotRwFWzAZjkI4Mbi40yIpYePkGOC0E7qoN6EiExMgeKtn2EykqZRzHYFkSq9E1nffwyz6ct5HEcMMxGMAErunoQBRzbE/Xc4el8NL9OMMHO7crAZFZxveCOjztvL4FbgGR6cccea6t2SCQXp5cRdDNByzcaaTdPW9ceHmkrkA8BdOT7e1+AN67RY+I2rYbst+Nq4MbQtPHEKkQanwPxorgx5cFT1vkR4PCrnYEOVX9LPkVxHQAoE04HsR4WA44JogMqd00iUVg9XLE+DhUoyTwPLQTRTID4TVhEALLVCG0Ai1iaCK4ribqZJvOvQCkzuHLHkJM4GqBUT2ARJg8RjiUQr+JEfOrGL0xpqPzeiErHA5z00038cEPfpAvfOELhMNhbrzxRg4fPsy2bdvYuXPnookNOVGd6RzzRx55pL6N1hzzBx54oGkM9H/+z//hE5/4BD//+c+bComeKs3FuP20zBhvu+2207GbRacTAdfhc1JM7+xe3GO+aQlcz091A9fjB3OLAlyvjIWeN7iuaTEDbKMNSLEEsOeZFg3A9hYowF7SvNIdd9xxpruwpDnU0NAQTzzxBKtWreK88847JTEhrbIsqyO8zuVy7Nixg2g0yrZt23Cc2b/jn69qMSBaa5RSTE1N8cgjjxCNRtm6devx9+uXEdLFeKGgSKMBnDBoCeFUFWITgDgAO5goGhXFMRPkelYTccKYkYOEdAkdySCkhRyv5tfmDtfhtu7bCAQ5tSgH4c/ARt17LmJif1O+tYn1YyI9YDmIoZ31zNn6sQuIR0LI8Z2YjIL4JjQhzPjITBSCtBBeAR3uR0QccMEU8sjKBKaSQiaTGL8afVDjcJl+TNXpWlpxDsUDRwlV2qMfrFXrcH/1n4ErVIA12AP5Il7Jx5QqFIebHdUd4fUs8TECiPXYdKXbgGMbRH6WvGmjiSRtKpMdIjEcB/GCC5CH9xCKh5A9EgS4RY9KroI671xCB3c2rAC67IOASG8U1ytQ3vRCQsP7g/ztaqdVSOEVvMCd/Nye2qoIJ3hyyvjB+WrqjwRlK7x8Q0xGKER5zUZUpUj42HN4xRYHujHI3DihSE9QCHFZhFrWdGUqcNtba1YSHtk3s07NNR2zEMvimNH9Xc+tCFlozyC6xPII20InkjDcsRmhJCIku0d2KInwvfZzUVM8hRQgEl3AcSyOEoaeTAKvw2HoUARpXHDboTQAoUgArgGRzmBa4XU4OtMe6RBnoARS1T47cqaPrsaoEDrWj8oGHRNesf6zDvcEN8isML4VRk4drefg+8lVyPyxenHYuhwH0gkI2cENHx3sQwDKG0OQRBNBixgYg6CCMs1PJEiTx4gIYWscqjEg2iiMn0eJEtNFi1QsiBWxLQMmgGC+yFB0XgZifkY6TE9PLyp4DbBmzRq++c1v8sMf/pDnnnuOqakpXvrSl7J582a+973vgRTBv4Wq59H3M5lj/ud//ucA/Od//mdbjvkFF1zQ1M+HHnoIKeWcPc04F+P2pdniPJXOnRi4jl86sGDg9RK4np+aDVz7rl4U4DoVsfl1wHVNixVgTxyeomcwsegB9sgSwD7t0q4mtCqGO1JcWAB7yXk97/SWt7zlTHdhSXMgrTVPPfUUR44cYfPmzW0FiU6lpJRt8PrQoUPs2rWLDRs2sGHDhlMaE9Jp/xBEowwPD/Pkk0+ybt06zj333BPbb7VYoNEgHRftOmBbQT5zKIHQVThVQ3BWNY4jnELmj5JWFfAnMRkHHdkUuCTLk+3Z133nIcb21iM66tnXVhikhTzWAElrcgsIK4QYfRpjRdCJ5RRLZVRxFGOFCdsWIhs4UoXRMHUYRQDAOFR1qoYcKFTjQ5SP8SxEJIbQLqZUQiZjAUyFOvCWPRn8o0GhuYr26LELlNYMEF6+Bn+6QPngIawVq3GfnHGjYcA7PBGY1eNRjOcRX5XAdaE8XgTXw/fax+8zDvHOisTVrJEejvSQIdXmUoYgMsNZkcEaH8IaiCFtiXZ9ypNljG8Q56wldHjGWVzLgVaOIrY8RsVRlM/bTGj/U/X4BmEJhBT4JQ9ZmiSUe6x6IEGUR1BDr70vwhYIwwycFmAyvVT6V2Flj2GPDwdO6EaVy6jJcSIRjZ2wcVIO2jd4eTdwbseihPpiOJNB4bDGrOlIJowfT6CyR7qeOxm28GcZTgtb4aVS2BPHOi9gW52hbm19S6JsMwu8FgghAvDb4WlnEU8AeWQk1HEbIp4CyihRplOwjBsKbjRJ4+JHE6hCS7xMIkXV845IxNsAuUikoLpladGWzS0bxozCEjPra4MXGUDaYfzEYACna8UOYwMIt4jMzTypYKSFn1yFCSWDfPxWcA0QjyBWrcAcGwsc2YCoZsLXIn4kRYxRCFwElXoMiKCCNDl82YelR2udRJksCjDKQoseYnFJRfsIPYVdrXI6NuWwb2yAdM8EmUxmzm5C/jpabM7rRr3mNa+p/+z7PiMjVSe9FAvceX3yY4IzmWP+9re/nccee4xrr722Lcf8dGsuxu3zaKa4pJp0row+dmLgei4H2adSZxO4PvSzx9ibDy0KcK1sSW7nyIIH15WyR0+8/GuB65oWI8CuFNxZALZcHEUcq5ebJYB9+pV62SCT/3F44QHsJc07PfPMM/zN3/wNzzzzDJ///OcZGBjgX//1X1mzZg0XXnjhme7ekk5SxWKRhx9+GGMM27ZtIxqd23zSWmxILedx586djIyMcOmll9aLTM31/gF2797N8PAwF198MQMDAye+AVFzugqErIC2ERaBG9mJBhDbjlGzhprq5NjYM+fVGIN2ViMOPkYNYRknjo4vC9aTNrKlIJvQHqaYRYTiiNwRTCSDifWCV0ZMHoFYH3glxGQAuYRXREzsIwZMh5ah8DGxDNghyB2tg3I/vA6z78l6dURh1SITLKSZxlgRZE8CmAiyry2NXzSIRLq+jg45mHwOAaTiMcwwhEtTsP9JZLIX1dMHvof9govxjg1hRoN5lExHoVRB5wLXtvF8FBDtCeGu3EjkuSN40TT6aBerbgeFIgLdBV7bK9NYSiCscFAE0YCbr1CZrGBFbUR/HHu8Cna1CVzTQKQ3mAMWenupRMI4B5+pb1M6ElNd1jr8XH1SL22JDEmMpp5H3SjpKHTZn7kRYEu8gUF8J4aVG0Vlx9AN+dQYEONjyHiaqCqiMiFA4JU93Ck32E5vhmiojFUs1I9BCnDiNk7Cxrcd1HT3R8RlxIFZhsoyYs1aLFHYFjrSA13gtbAtlN19XiYsiaU8KlJ2dm9Xb1xIW+J3iuqMRIA8wuoyXo7FgDLSmwyc9y0VQcOZXmqzBi+ebIPXJhKFal66DNntgDwWr68vRYeik43X1pb5tzy6F5UIwL5RIfzE8uCzV5pAVJr7IbQHVgg1+hTCaLSTQDoAPhRLMLgcEbLBkoFDu/YUiKg9dRJCItAigTTFeuFFZXL1fXiiH2F8PNGLNHlk9Y6QxgERminkKMBIyJcsrOgaCvZaLDvLgQMH2LlzJ4lEgkwmQyaTIZVKzcnTPCcjYwyFQoHYLLnnC1E/+9nP+Nu//VuOHDmCbdtEo1GSySSVSvXGxlkWG1LTmcox/9rXvsb3vve9tgKTnfRHf/RH/NEf/dGsy/y6OtXj9qVZ4jzTErieX3o+4Lr/3R/Av+0zZ7rrx9WJgOue1UnGHzp6hnvaQScJrj/54f/Lp+/Ydsp2v9gAdmJjZhaALbFsFgzAdgrT8ILVSw7seSRhyYUHsIXo+mj3Kdn2kk5aP/7xj3n1q1/NS1/6Un7yk5/wl3/5lwwMDPDoo4/WB+tLWlg6duwYqVSK888//7SABasa+zA9Pc1jjz1Wz9ZudC7NpcrlACpls9nnBetFLZJCVfNjtUYojamooICjDgo4Gh1874lqTmx2ukgv4GmBlH3Io83OaVGZhoIFVgjyI5jkIKYx+zo5COUcIlfNvC2OI4oBiNS9GwNndChI8hWlLBDgc927kdhYNWe7XM3IdWLo5CBG25hnnmyCeKJekE0iKlm004tIhMFMYPJTSH8ar+IEBemqU9hcqUDCmCCf1y3XHaVmYC2l545ipprjFeTAcqQoIGJh3Gc7gM50Cmt0GNtyiSdddCLOdHQAffgwQnV/j1qZeBBfsDqDxMezwrjHsuh8mfCm5ch8tbgd1J3XlmMRWhPk/RYGVqC9MrIwUzBQha16YcTQ7qprWgpUSIEA7fqYLg5xL+9Rs9SrsEW5fw1MT2MJDz0+3hR9YVyNOnwQvekiok4Z2R9BezpwTVeztc3gIInKMFLXBkwmiP/oVQhL4HslZLkLHDYgopGmbPJWyag1S1o4yLDq7EiuHbOjINb98yQchW2KXfchLIkUYCIxRL59H7UbKyKkoDUSBZDhAP5K0/nuhQhV27UHyR6YbAb5ouEaFOnrRR873NQ+7XnU/Lqe6ZAXHolQh9derq2d5RuA6udXCAhJKFc/b0WfWhC38IO/kRp/BqFddCSDiWRAu8jcUXTPGlQ1Ax9AVqagAkZIWLMetTyOyU4hhEBLCykFxrKCnG2lkN4UWqwGDL5IIU2hnn9toOq4bi7AGORfx0EYVN2NXe2vgOmSQyx9KT0hSU9PcBOyUqkwPj7O+Pg4Tz75JL7vk06n6e3tJZPJEIlETjtHKRaLaK1JJLqlni8c1eo2PPTQQ9xyyy3kcjm2bNlCqVRiZGSEgwcPsm9fNQLoLIXXS5qbcfs8mCEuqaZWcH3s3/YHP0uBtGTwReBrpneOLciokELBsPcZH/N490rO80nPKyokH1pQ4LqcK7Pv3mdxCy7Ckk3FGXM7RxYMuF61KkUsFmLVsjiJiN1UnLEnXj6l4LqmxQSwp/aM1x3Yh351lMK+LBiI9EVZ/8r1KEdRmSjg9Myv4ietKpc9HjtQoBKdYKFHiPz0Xzu/VywLBgfBAQ7vKTC4MTrvAfbRb86AEmlLpCeZ+NEBfNevT65TmzI46fD8AthLmld6//vfz8c+9jFuueWWpsnff/kv/4UvfelLZ7BnS3q+WrduHZ7X6SH6uVHN+fzggw8yODjIpk2bTpsbb3x8nB07diCEYPPmzSfvMvenkZX9wc+qen3UgCiBjiAcC1P2MU4UtMFIG8+t4ACWEwIPpkiQVtOYtReB68HYIUR5Gp1eg8iP1cFzU/b1wAvAd0E54JYR1Vxdg8T0nYscfRqYiR3Jixgm2ksknkAO76IND0kHUZpETg9jMhLi56GJYMZHEVXbsrAdREmDsAN3cUWCW0FUsphyCpmIUyyUUEAiHoxLRO8AphTMobKpFYSGRtvANYDsW4a36zEwOZACmYojy0X8io+MhPCyk4gGoC4FJIvHsFZFcCvTyDVpytFezJGj+FXXdmgggdQewggolTCAwkUlbJwr1kHFRzsSbyjb1BeroRhiaO+TGCGQIRVkEwuaCx7WpA1CUF9POhJpSUrplaihw8hUDH+iAV4a8Ise1oFncS+6lHDuOaQVwSsGWdM1mms2bCA10eDqlgIn4eAkq39dd5bCWkoiNKA7D6SEEohIeGYw3GkTYTrGacxsQ+L39HWH17ZE2t1hpLAlIT9HUYimv29jOwCRMHSA19IJ2kXIAtohvLAk+CDdzs5q4VjU7NIincG0wmvHrv8tZMhqc1an+nvBBE82GG+67XPVuH3plyAah8LMOFI6qjlLxJqB11qH8JODVTi9DpndX48MksVxqN6o8jMbEW4Bv3cjopRD5IeDCHBpU37RWwnpJ4ApDCLon+VgjAkm1Dr4X/s20mSbMvFr+dcGqyEqpEHGIMkhTRFTzb82wkLoEvlKnJ2HQrx4RfN13HEcli9fzvLly+uFEsfGxhgZGWHv3r04jlN3Zff09GDXCkrOofL5gH8shtiQWt2Gf/u3f6NcLvPggw+2uXxzuVxQgHgJXp+1motx+9LscJ6ok+Ma2sG17vSo0jxVK7g+crTtu3ze6mzIuJ4NXC+kjOvZwPWvm3F9PC0mgN1axLGwL0txtMC+7ftY/8r1xJfH0VovGAd2oIUNsDvJ8+DwYRgcNDi2WFAObGgo4iiDYlA1gD25e5yB31ozjxzYYg6zqZec189Hjz/+OHfffXfb6wMDA4yOdpjwLmne63Q637TW7NkTZAafd955rFmz5rTs1xjDc889x549e9i0aRN79+49/kotEuUjWGP3IHQ1kqH29KKyg3PoewgFRutgAOv7uCrG1GSOXiCRTEABPCyEn0PkDwR9Syh038VQLkIogXHz9auTEQqTWd+Ub13PvrYjAVCqgutGOY6DZQqI4QMYK0LBTqMNxPQUJpJBFMYQpeCx/yD7+kg1+3od7H8q2IgdXPsNCikqoMKIzACCCqZYpBC2qRRLxIGQoygDMt2Df6SazetYRFQBcdFGTDSNOzaBe+A5rI0vwNv56ExntUFPTKEJQLJf8TDLlmE8jRw7VoeJ/spVcORQAOo8cIpHIQRm3QBKesF2Ci1FFgU4GwaoPH5w5qVoCIWP1gahRBucFiaIAJFRCy/vIZQIoCNQkVFkqYAVVnj5GXiqKxpd0ajyEfwXXkxk/DkQIcpT7sw4XgDnbSJ17Kn6elZYYYUjIAVGG8R0F7OKARVVHeNHapJK4jlRVIebBQAogQjP8n0uBbatcZUVFEXsIGEZdLy7Y1U6Alt2L5YpLIEyLn6yF2uy/fuiBq8DON1hfTv4O6iIwu3UrkwAr43b2VltUa/lKWKx9sxqW9TbpWofjEpLUNtx1CpTaIHwU/kc4UjD9np6MQ3wOviQNfanoWjjdA6VO4zftwm8ErpnA6Iwhqx+Tg0C3bMBNT6TuQ5B3JCfHMQ979Xo3o3o0YMoPRVcg2rHpA3GCSGMRDsxhF9sK+YqKCMIY5lRDAJfJAksGhUwGoGLrN4wENX8awxUrPM4NrkMpbpnpUPwPROPx4nH46xduxbf98lms4yPj7Nv3z6efPJJEolE3ZWdSCTm5KZmPp9HKXXanvQ5HRJCcOmll9bBdc2RbYwJblzAErw+izUX4/Y5mxn+/u///gkv+/3vf3+uurEg1C0qZLGAayciA8f1/Oe6wNkBro0xiwJcr1yZPGPguqazCWArRy2oCJFAixxgw6IB2PM2QmRJ80LpdJqjR4+yfv36ptcfeeQRBgcHz1CvlrQQVC6X2bFjB67rIqUkk8kcf6VTIM/zeOKJJ8hms7z4xS8mnU6zb98+dKdM3S4Shaewxu9DNJAnIU3gsqw6ydE+CB98gQnZFCZy+NoikYhVTaJVh6VQ9W0YYaNND/LwDMw1oSQ6PhA4TbSLHGsG7UJ7GK8cuC5LWUy0Fx3uoTQ1QcQdRydXYxWOIcpVB7VXJOoF8xvddx6iPIVJDUJlqp59rZFoexU8+0TD8VX7oyXK5DAqjExbwDEquSyyN0wiEoNUL5hqkcpopO40lUaDMZhjh4BDWOE4Zv154PtY52/G2/cUlKsk0LFRUs84mYequdNK4a1cTSh7BJ2daP/DKAmhEHq8Op4TApGIYEJRyOcQoTCVPUNNq5hCGU8GRRb9vIcKq6Cgog+m7KGjcWxdrPfF+Aa/FlGREJiLL8Y+vBuBnimmSNXZfO56Ykd2BS9YkkhPqA6m0QYxcaD9GAC0QUUsdIcojPr2IxbMAq+FJSAagy7wWiiJdETXzGqhBFKA19OPPdoBoguQQiDC3d2xwgLHz9ENXysrmKP56UxHeF1zVktbdIwWEdWbCN0gvGiYb3RyVksx85mXIdXmrJZiZn2pi+39kw3raw/RAsjjiTB4M+d/GkFjsrIULX+/hggc42r8zLmolqx7HenBRHsxKoQabQbXgQSVF/weJrUaAD+6Bit/NLg+Adh2EG1kWxhtkJYBv4IWCTThanHGPFrE6jnWAlPPv/ZJIvAxIoZHvCn/umxdiGu/AN8/fNKgWSlFb28vvb29AJRKpXrEyMGDwc2mnp6eujM7EonMtrkTVj6fJxqNnvHs7VOh2jG8+tWvZt++fXzzm9/k9a9/PUoplAoiJ+vfc1I8r6KH80YLue9nWHMxbp+zWWEqlar/bIzhH//xH0mlUrzoRS8C4OGHHyabzZ4U5F6Mmi3jerGA6/TK8OKOClmA4Nqt+IsCXCcS4TMKrms6WwD2Oa86Z8FlYAdavAD73I1iwWVgQ2eALaSYPwB7Lp0ii2DiciZ03XXX8b73vY/vfve7wdhIa372s5/x3//7f+f6668/091b0jzV+Pg4jz76KL29vWzZsoWf/OQn+KfhIj89Pc2OHTtwHIetW7cSqmbe1opGHlfGQxUfRLn7MYk+tIiD5yKKw1ADUTUApSyEcDFuhbKrMX6FRKYPoX2Mk5iJc6g63Y1KYAoucqoFTpdzEEpAOQeVAia1GmNHEIVxRGEUndmAmDyI8IMxjyiMoQpjRAHdex5Ku5jUKsgfQ5QCAKVR5MP9JGrxIlMBnDROHJ0axLgS9rVkcNcCJKRClPLocAJdhYdWuUgkpHGnPEymF2OqjllHgdEgJdKfAbsms4Ly6DT6wJONO0ANJBG+h6/C+Mc6RGKEQ8jsBP5UBUkF6UjcZWtwRg5SiaSx8pMw3hDhaAxmqhC4WzWYSgXnvBXoiod3eBxcH5GKIwoF/FK1zkxp5n1QWXcediaGevZJtKvrxRQhiHyw+hM4h4Lz5MQsnLgFQuCXfaQlEBOH2o+hGjEiHIWZZR4pw7PDaxWyqIQiyHI7VAWCCIpI97GvUBLLcmeF1wA61QMd4HUta9xSXfpYhdtSFyl2ycUWSgcLdonrqcFp5eiO8SU1Z7a0VVB8Md88r5UNlTpFvIOz2sy45aVq/1uIBuwuvMlgnNBwk0u0YPlWQG4rvyl3JZyKQ0NstlvK0ZiqIkTDgwKeRo7PRMbUl6kUMHYMa2wvRir85Cqww8Fn2/cob30nJj5TcNaLXoQXuRAr+wihyi/BcoLPhRVGeKUAZlcqSDOFZAqDjRYxQOKJvqb8a1+kkWYquGlnZt53WsSoWJvwrHOC36vxFb+OwuEwK1euZOXKlRhjmJqaYnx8nOHhYZ5++mkikUgdZKfT6XrthJPV9PT0oogMAXBdF8dx+MlPfsLXvvY17rrrLv72b/+WZcuWEYvFSKfTTE1VP4digTuv5+wpzMWvuRi3z9mM8G/+5m/qP7/vfe/jD/7gD7jzzjvrFxjf9/nTP/3T41bBXMw6XnHGxQKuF1JxxlVnCbgGFgW4XtkXO+PguqazAWAv1CKOgRYnwF6oRRyhHWC7o8X5XcRxSWdU/+t//S/+7M/+jNWrV+P7Pi94wQvwfZ83velN3HrrrWe6e0t6HprL2BBjDPv372fv3r1s2rSJ1atXI4Q4cXj8a2hoaIgnnniC1atXs3HjxianXZMjrZv8KazCT5A6CwTgSphxUKCjyxH5KqgU1fGnsgGX4tQk0d5+CDvg2JAvQyhVh9dCEoDVxDKEPIrJXIQpVxBjBxFuMSi+OP4swlTPz+TBICoDge6/ALSHSayEycMIE5AyX1iI9GrUWHP2tYkvw0QzlIpF4lP724/RiSOmhpGlLCajmrOvvQAMCseBUmCSzpenCEVshO2gvCkqZZDpoDhlcGzBuRA9/ahqYUxWnktp30HMZLZ53yaIgfDGpsEvIJRAOQojJZ4rIJlAZLNIr1BfRVc06uB+iCiE6wbr9y5DjRyF6jxNJBOYQgG84PxVng5ArLAVoUvXYkoe3r4CrbkTKh4i7o1iHToI1SKISIH2DH7ZxwpLxHRLrSMDGIMdt9Hl7u9nIQXSlvizweu4DROdCw1CAHZ1Mo4c6Qyvha1Qoe7jDmFJLOlTiCVR+fZigvVCmJFQ5/WrcNsx+Y4AvLGQpp/ukIstBbJ6rRGhzqBTVmNBLGt2eA0gkyl0C7wWDe8V6bRnVku/oV23G7oa32vSaEj3wvhIx3YAEYs2AXLpNm8zHLWb3mYh0ZLT3Vh81DdoLEivBGkF+ffVIqwqF1xrhPbrP+v4ckovuwUiPW3HgRDo8HIoG1AG48sgoqSiECGb2uBaEwahUKbZra+J4ItUG6yH4C1fsS7As2ZcnL7vn1InsxCCZDJJMpms12SYmJhgfHycPXv2UCqVSKVSdZidSCRO+Hssn88Ti8WOv+A8lzEGpxoNMzAwwDve8Q4ikQgHDhzg6NGjTE1NUSqV2L9/f7DCUmzIWau5GLefltng17/+df7jP/6j6c6YUopbbrmFbdu28alPfep0dGNe6XjgGlgC16dRZ5PjGsB3/QUIrlNt4DoVd+YFuK5psQNsY1jUAPvYAgTYypaLBmBP/vQwqd8YnBcAWwiJmCO3xVxtd7HLcRy++tWv8qEPfYgnnniC6elpLr30UjZu3Himu7akeSbXdXn88cfJ5XJcfvnlTU+DziW8ruVqHzx4kIsuuojly5e3LXO8/Qv3MKr8BAgbQxRRdSIaA8ZPIIvPzSxbdWAXSmUScXDCEZQyaL8C1Uf0TSgGvosRClXFXUYqpJtHVIGX6Ymi5TnglQMgVZiJVTB2DGK9yJFdM8cpLCZlD6FEmpDQyIl97QciLcTkIaLlKTzpINOrg1ICuaEAnjc6uBuzrxPrYH/VJW0F18rp6SKphIWQMWSvDRQwxQJyWQZd0UFkRxWmy54M1oH9wc+JOJGYRpyzGS0cKoeP4A8dxRpchndkeKZYoW/wqs5jf/U61FQW09uLKVeQDZEh/pr1cGAfklyQ2pKvWltjEZww+Eh8v31MFDpvOeLIMaQBlQxBOsgCdks+AlAhgai0gGFtkBKsHgddmuX9YiuYBV6jZJDj3M1ZLUDFnWqRvS5zGltgYjEY6dwsbYlleV0LLtbAr5fu6wyvq39n1aXgYq3d8SbJWw7Sa3Ehq5n1dAdna2O71SEXu7FdKdPmekYQFNGs/RpvAZBOGKkbndWtER0WeIX6nR3hTgav+TNPGOC3wPBUD6YGr5XV1i7D9gwgt522qBHZWFQyHEW1/nVaT/XUNIrg2qJDKXQkA1YIP7UGOXUUoYPPqp9eS/mKPwWnu4NYh5YFFyzLQngVUA5Cl4MCjp7GE8tAGCzd/sSDFlEsM4zAVPOvUxhhI3QZ174Qz1rdvLzWcxrDYVkW/f399Pf3A1AsFusRI88991w9hqr2r/aETScVCgVisdhprfUwFxJC8J3vfIcLLriAN77xjbzxjW/E9/02B/xSwcYlzcW4/bT8NTzP46mnnmp7/amnnjqp3LfFohMB1+FzUkvg+jTpbATX4wdzCxBch9vA9cpYaN6A65pCyiViBZ/vvqjDQNShNxVmoCdCpjdKf3+cZH+M9Io4of4Y4ZXz8xGyGsA2vq4DbKNNHWAbY6oAe/5/qdcA9s79E+we9ThSXEM+eh4MnovYdC7hFy4nc2k/AxsTSEsET2EMCn7NJxFPm2oAW9kzESL+fPxMd5F2NVprjKeZ/Olh3NFiPUJERCww4B+ZxszyWPPZoC9/+cusW7eOcDjMFVdcwS9+8YtZl//ud7/L+eefTzgcZvPmzfzwhz9sajfG8OEPf5gVK1YQiUS48sor6wXtahofH+fNb34zyWSSdDrNW9/6VqanZ2643X///bzuda9jxYoVxGIxLrnkEr71rW+duoPuoDVr1vCa17yGP/iDP1gC10tqUy6X44EHHkBrzbZt25rANcwdvC6Xyzz00EOMjIzwkpe8pCO4hlmc18agSo9hFe5H+qNIfwRBASPi+GoZmgyieKhxcajmv7p+AOSscBWqeWWErAQw2nYCgBTuQVZxV+Po3KgYphRCDj2BHN2DKIxiIj3ovo3o3o1gRxHZ5rxkaTzisRjhwhAy+xwmNoDuOw+TWoVBonvPhakhRDlwwFq6ghx/BjH2DCY1iPBKmJ71mPjyOi7VwsaTKzH7nqhXd5+aDlyZiVgCR09hRAhZ/XuawnRQzNH1EI3Z17EIyq2CO+OD52IO7UUc3Ikj8zgXbwEhsQZSbQBPxRysg/sR2SxieBiZnUDYFnr5cpxMGDncoTCcACsVxVIQUhUiy2M46wawV/Qg0xEim1chR8brJvngYINf7LDCiluzwizZpYBgffeWbHIFt7UrgQx3H8zU6iv5iXT3ZRw1e960I7FFCSO7uZqD/plE54KLtf5boouzuwqvJUEudrd2oGM/G53ZId3BMKKaz59wms+5aG1vdYgnmq8xbc7qRLopNldioKevub2lSzLWEG+SSLW3y4bxUIe/nXRnbhKIlv5B8NY30ZnCgaYYXBPzIobnuajcQdT4XtTkAcDgJ1fhrn4J5a1/Piu4Dnau8MMrAigv5cz5kzK4zpkstj4G+PgiiSf78Uni0YsyY/WbKEH+9SRKT1BxLm4D13BqYkNORpFIhMHBQTZv3sxv/MZvsHnzZiKRCIcPH+ZnP/sZDz74IHv27GFsbKzte2Z6erqj83o+ju0AHnvsMX7jN36DcDjM6tWr+eQnP1lv++QnP8mjj87US/hv/+2/8Q//8A8AVCrB99GLX/zioFFUC6Av2H8Lg2fNZ53KcftpsTHdcMMNvPWtb+WZZ57h8ssvB+DBBx/k4x//ODfccMPp6MK80YmC6/ilA0zvHJttU/NGS+B6fmo2cO27elGA61TEZj6B65oWqwN74vAUPYMJkGLJgT3PtBgc2KFVMdyR4vxwYNcGrXO17ZPU3//933PLLbdw5513csUVV3DHHXdw1VVXsXv3bgYGBtqW//nPf84b3/hGbr/9dq6++mruvvtuXv/61/OrX/2Kiy66CAgmH1/4whf4xje+wfr16/nQhz7EVVddxc6dOwmHg0ntm9/8Zo4ePcq9996L67rccMMN3HjjjfXq4T//+c954QtfyPve9z6WLVvGP//zP3P99deTSqW4+uqrf42T1C7f97nrrrvYvn07x44dawOAP/rRj07p/pa08HTo0CF27drFhg0b2LBhQ0coOBfwOpvN8sgjj9DT08Nll102ayZqx/2bCqr4CNLd22aINEIhdQ4hitXs60TgpJ4eQzKN7wmSPQmMKYJlAS4YHyFdjFcKiul5ZUwojiplqxutPrrv9MPYsTpkrkkUJzCRHsTkIcBgetbhIfGzRwmbIn7vuaixZ2YgU/4YIn8Mg8T0bQTtYnrWw/RRRKXq7rYikBhAjrbEi4QS6ORqTNmH/c3Z16oafGCFQoiiixEWImJhXAHFPNKbxFQiyMbsa9tCGo0RAioz7lMTT1PxwviPPtywA4nsTSHzUyAE3nTnqIKQ7WNpgepRCBSFzBrUvr24OETjpinSQfg+VjW2IryhF//Q7HM5FbLwPbdru4zaMFnu2i5sGWRadxmDCSWR0Vm+M6tgUad6YKpDYUoR3HCxZPd5j7AVEoOX7sceH2pfoJYX3a3YYRU+h7xJSkIgjOnYDmCSaRg53LXdsto/243tjj+NG2Th1NXoqoYAXptSQwZ1S7tsOQwRiwMNsNjNNTmrRTwBNI/xRTKNGR1qaG9xXjszQLZTu2zIgQ723/wZlroM8RRMT0IszsxsY0aVnhWECsFTE35ZoZPn4lQmsEvN71mhPSp2Cv/CP0Ba3Z3FjSr1vB60T+To/4eigpFOEN2iJJhS8LRErTijAU/2ofQkvsyAkUgzjaSEwaLovAyt2m9aAB0dv6dLUkrS6TTpdJoNGzbgui4TExOMjY3x1FNP4bou6XSavXv3sm7dOqamptoyr+fr2C6Xy/Hbv/3bXHnlldx55508/vjj/PEf/zHpdJobb7yRY8eO1bcF8JOf/ISXv/zlANh2cANpcrIaCTOX4+nToYXc9zOsuRi3nxZ4/elPf5rly5fzmc98hqNHg/yvFStW8J73vId3v/vdp6ML80InA64XyiMlZxO4PvSzx9ibDy0KcK1sSW7nyIIH15WyR0+8PK/AdU2LEWBXCu4SwJ7HWugAO/WyQSb/4/D8AdjzSJ/97Gd529veVr/hf+edd/Iv//IvfP3rX+f9739/2/Kf//znedWrXsV73vMeAP7iL/6Ce++9ly996UvceeedGGO44447uPXWW3nd614HUC+284Mf/IDrrruOXbt2cc899/DLX/6yXmz7i1/8Iq95zWv49Kc/zcqVK/ngBz/YtN+bb76Zf//3f+f73//+KYfXN998M3fddRevfe1rueiiixbMOGlJ3XWq/oa+77Nz505GRka49NJL6evr67rsqYTXxhgOHjzI7t272bhxI2vXrj3uMbU6r4U/gVX4CUJPY0QYLRNgNEJnMSqD8McQdce0izDjaASTJUMmIpA4IDQYBbaD0d6MM9IrgvLBL4PTjzKjaBWCagQAkQSit4Kx12GKBcTogSDXum9jHTIDMLEfG5DCwu/bFEDr1CBm8nAdYBsnDuEUcnT3zPlB4Eb6mfIc0skIYqy5QCQA4RRi8jlkJY/pdXAjg+RyZaKlPHHfhwpB9nURjFFI5YOJQCSO8AqYEsje3pnsa1Udoyd6oFZgsH+Q0pEJzERLMUBfg+dhRS2kEDhxh2LfWsTQEfzxHCQSRMIaWQ7GZqL6d4uOPgcJG7P6XOTBZkdjo0TYBseCSpenhqQIMpjzs8DruB04/0znuYewBDKk0F22ISwZAH9lIfz2ftTBbKPTt6k9GD/Yotga1T3Txypo1ake6ACvhVN1VsvO56Heblz8ZAZrsgWeNo5hou3wtLHd0e252I3wuvZ70/ynZYwkWtzuretLmvPBRSRMI7yWGMj0w0g18zwSoRVey1h4pp+RKG1wWjac7Q7topKrx5uIaJRWeA0ERR2nJ6v9a5dxGuYm5TLW1AGkqaBj/ZhwClMpIqeOMpbYxK+8CzEPPEhPTw+ZTIbe3t4meNlRUoFyCD7E1WKxdhht0khRrp9HT/Rh6SCqqDFKxBc9lOwtGNUhW7sqrXU9f/lMy7ZtBgYGGBgYwBhDoVBgfHycz33uc/zwhz9EKUVvby9/93d/x5VXXkl/f/+8Hdt961vfolKp8PWvfx3HcbjwwgvZsWMHn/3sZ7nxxhupVCpNIF5KWX/KqeaGL9dqDyzFhpy1motx+2mZ/Ukpee9738t73/tecrng4n62FWpcAtfzS88HXPe/+wP4t33mTHf9uDoRcJ1ZnWT8ofaK3mdcJwmuP/nh/8un79h2pnvdVYsNYCc2ZhYNwHYK0/CC1UsAex5JWHL+AOzT4LyujYdqCoVCHfMSK5UKDz/8MB/4wAfqr0kpufLKK3nggQc67uKBBx7glltuaXrtqquu4gc/+AEA+/btY2hoiCuvvLLenkqluOKKK3jggQe47rrreOCBB0in0/XJDcCVV16JlJIHH3yQ3/u93+u478nJSS644IJZTsDz07e//W2+853v8JrXvOaUb3tJZ0618crzVaFQ4JFHHkEpxbZt244LVE4VvPZ9nyeffJKxsTG2bNlCJpM5/kot+5eVfajig4gqxhKmhPBLGARG9YNxMaoP9DTCBO7eSkVRmcqRiQTOUGMshCyACQcua2yME8cYEUBwWca4RbAtFB7aTqL8mqvUICqTiErgkDMDA2idDJzdoRSiPFNMzXOSKCeCaITTdgSdWBFk2hYnELkWRywGLR2S3jHkWFAATseXBc7wyaOY9OqmApHC+DiFITIKdO862P9E9aTVdiiQFDAqjOztB6aC7GunP8i+hnr2tejJYKp51aE1gzghD/eCDbiTJSp7d0O5gr08iYWP0NW5i9ZEju0DCXp5Am07yGL3MZmIzD6uk7ZCZeL4Q9nO6yuBith4zFYsseqsLncBv7aqFyPs2G4JpJR4PQPYo+2xJ/VIji6FDGeKJRYphaOoUnPhwKY8jFikyzEE23b0VJdiiDP79tO9s8JrZbVfK5qd1TkKLe7t1lgVYTc71dvgdFg1AfC29Vud1R3gqUilMTV4HerQ7sxsU4bb22VDxrXssL7Eh1QvTIwgnM6RLiIex0DQ3mlo3uimd12kCa4LMj8C+SBv2z33t4ld8DpeZgxTU1OMjY0xNDTE008/TSQSobe3l0wmQzqd7uiA1lYKpacR1TxzYQuUN4JwHDRRfJlCmhIGWb9JB0FBx7LzYoxsjzxp1Kku2HiqJIQgFosRi8X4xje+QbFY5E//9E/ZtWsXn/rUp/jDP/xDLr74Ynbs2MHb3va2+nrzZWz3wAMP8Ju/+ZtNNwauuuoqPvGJTzAxMUGpVGLt2rX1tnK5zIoVKwDq74NafEgQG7Iw+FBHLeS+n2HNxbj9tFuXzjZoDe3g+ti/7Q9+ruaMCSHQvmZ659iCjAopFAx7n/Exj7dXT56Pel5RIfnQggLX5VyZffc+i1twEZZsKs6Y2zmyYMD1qlUpYrEQq5bFSUTspuKMPfHyvAbXNS0mgD21Z7zuwD70q6MU9mXBQKQvyvpXrkc5ispEAafnOG6MM6xy2eOxAwUq0QkWugP7p//a+b1iWTA4CA5weE+BwY3ReQ+wj35z5pFxaUukBxM/OoDv+sEjvgJSmzI46fCicGCvXt2c33jbbbfxkY98pG250dFRfN9n2bJlTa8vW7asYz0RgKGhoY7LDw0N1dtrr822TOtjq5Zlkclk6su06jvf+Q6//OUv+eu//uuO7b+OHMfh3HPPPeXbXdLC1fDwMI8//jiDg4Ns2rTphCDGqYDXNWBuWRZbt249vgOxQVJKfN9DFR9C+KOBq9CfQlQLrBnCGBlC+sea1tMixkTOoNwpUk4DAlQOggLaV6B8jFHgqCAaJBTMuYTxwDLYuHh2FFXLw9Uz7k5jZzCTOWRhBkCXrBQFQsTjcez8MGJ6uKlPwi1ihECMPRM4tpMrMU4cUcrB9BCm7zyc0T0z8SLlKUR5qhovcm6wfu85mMI4slok0pcOxu+ZAddQh/tGg/Cz6NAAMhkBpjD5aaSs4Ls0ZV8Ti2IOBwXohARRmSZUmSYkQG9M4isb78hEV8OQ0B4ykoBZ4LVyjnPTxZLIZKQ7vJYCEZ0l8qAa2SEcqzu8rsLtrpuofu/7qXRneF11VluqPTIlaJ85P37PAOro/q7tyu5wPqrHABDyp6g4YWSlxbncCM6j7Q7wxuOzRamtrGQTCMZAyIFSQwHFlrGPdBS6MPPeb4XTMtQSI9LmvG5xVluSViovIzPOamGr9nbRuP/2duHlwHbArXRsBxDpHszESND/DrZ4GXbQgLCADn9eqRte1AItI02FHyvnvw5v428H+xKCZDJJMplk/fr1eJ5XL1zYGJFRc2VHo1GEEHixTajiJKLmJLdt8H0MYEQEWwfn0CDxRRojLDCasnMFRh6/JtBcF2w8VYpEIqxcuZL+/n7+6q/+iuHhYb773e/yzne+k56eZmf5fBjbDQ0NsX79+rZt1NpKpRJ/93d/xwUXXEAmk2F0dJSHH34Yy7IIhUIopSgUqje6lmJDzlrNxbh9zmZ9l112Gdu3b6enp4dLL710Vjfxr371q7nqxhmXniyjR5od19AOrhdqccZCwXDkaNen2eadzoaM69nA9ULKuJ4NXM+3jOvjaTEB7MYM7Oj6NIV9WYqjBfZt38f6V64nvjyO1nrBOLADLWyA3UmeB4cPw+CgwbHFgnJgQ5CBjR1MepWt6gB7cvc4A7+1Zu4d2HPpFKlu9+DBg0039GerUr8QdN9993HDDTfw1a9+lQsvvPCUb//d7343n//85/nSl760YJ5QW9LcSGvNnj17OHDgAJs3b+5aHLGTfl14fezYMR577LGTAuaNCtmaNem9qMrMd7wBtExhRCxwXzc8Ol9rz+ZcMvEKQigMvWiRBN/DVFxws6BB2GWMFwFbYIwI3NMmuD4K4aHw8WwHiiWMHUf4AeDT4ZVw9FmE30y4wt4kduZc5MSzYIXRmXMAg5gaArfYHi+SOxIUgpMOpvc8MJpKYhVq6ihWlb4ZJxYUj2zJvi7JGFZmNaLowb4nm/ohqpnSwnYQnsZgI8MS41pQLiIrk1AOIxqyr3EsqGVJ62ayJwEZs/BnuY7oUAQV6V6kEMARxY6G1nq/lUDMsg1hSVTYxiiJ8Nu3JKquZhG2OqVCBG2OAgG6AxSGGTArop1vsNTaQ36OTsnaTXnTiSS0eF8aixlaosP+W4odepkBnKEDDQuAbFhGdHCAN74W8ibbfOqt8F60wOvW9tYCltJu+T3U4rR22j/jTc5qpdvhc8M6Qpl2eO1Pz94OiJ4+zLEjHdsBRDSKAaToknduBa9L0fl6Z7kzpjPj+nhDk4hUPyaZxpy3DX/dyzquBwHs7BSRMTY2xrPPPott23WQ3dNzLWEeI+w+hFEOxlUQ7UGZGcOeQKNMFk2CYug3MaJzjE2rzmTm9clqenqa3t5eIADBv//7v8873/lOVq5ceYZ7dvLavHkz99xzD/feey8Avb29fO1rX+Ob3/wmQgiEEFiWhed5S/D6LNZcjNvnDF6/7nWvq0/EXv/618/Vbua1OoFrIcSiAddORAaO6/nPdYGzA1wbYxYFuF65MrlowHVNZxPAVo5aUBEigRY5wIZFA7AXSwZ2zcV0PPX19aGUYni42fU4PDzcFdotX7581uVr/w8PD9cf9az9fskll9SXOXas2f1Zc1u17vfHP/4xv/M7v8PnPvc5rr/++uMe0/PRf/zHf3Dffffxr//6r1x44YX1okA1ff/735+T/S5pbnWysSHlcpkdO3bgui5bt25tK4B1PD1feG2MYe/evezfv5+LLrqo6XNzohLeKOt6niHqtOTXAkaEkP5RBKYp+1p7k0wVIJNoKCCHF2RfiyhSB1TTKAcp8hgjAtilBYQiGGOBdBCieo4tBV4JEiuhVqhRgVi5GiOieNlRrNwQBgmZdajxak61W0CMPxPsy4kHhRkBEx9ATM9cJ0y4BywHORbA6RCgkZj0GowdAzePzDbAy6qcRC9i8rnAjb0igYmtwPgCc+woolgtJOioava1REgvKAIZSyL8WvZ1pp59LaUJwHIsgS4Xaf3WE0oiog6m0NlxbMIRZEjMCqdtKlRs2b1YogTafMKNfajC6VAICsX2BdRMocOO79gG8NsGhWuLVMFsR1c01OMcLFMhn+zFyrU8AdzoOu5QcDGIqgkU8rJtBRdbix2aRAoaHtwRLXGTtmz5e7TAbWXc6nt45oy0w2ur6ay3OatbjqMNbkuBUAJTnf8Jux2OVqSg9g0kOtiepWiA5x3alTcNoTCUSx3bAUim4NgRRCfbNEHUi4bu7SbA/MJ0LvhpuXk8ZSN9N7juhFKI7DD+Za/HrLu8c586qDEiY/Xq1fi+TzabZXx8nH379vHkk0+yIgVbVhqEZTC+RpginghArjI5BC6+SFMM/SaIE7+Rv1Cc1xA8sdMYtTGfx3bd9lNru+eeeyiXy/V/lUqF6elpCoUChUKBfD7P2NgY73znO5cyr89izcW4fc5me7fddhsQ3BF7xStewQtf+ELS6fRc7W7eqRu4Lu2fXDTgOr0yvLijQhYguHYr/qIA14lEeFGB65rOFoB9zqvOWXAZ2IEWL8A+d6NYcBnY0BlgCynmHmDP5WD7JLfrOA5btmxh+/btdTOA1prt27dz0003dVxn69atbN++nXe961311+699162bt0KwPr161m+fDnbt2+vT2hyuRwPPvgg73jHO+rbyGazPPzww2zZsgUIKoNrrbniiivq273//vu5+uqr+cQnPsGNN954Usd2Mkqn011ztpd0dmh8fJxHH32U3t5etmzZgmWd/GdeKTWTxXmCqlQqPPbYYxQKBV7ykpeQSCROer+yvBtV+hW2oym7Nna4B4yL0DmM6mmKCallX5ddG9czxKJRtIogGrKvtU4iCofrGc+oYFJoNEi7jHHDQeyAMRBOY4wKILkiyKIOxRD5YQwCocuI4hiCYLxcXrYay8TALWGsMMKb8bqa+AD4bpPj2oRTmNgASAsxdbQtXkSi0dJGjO9F+C4m2ktZxSnlJ0nqHPSdixjbi6iSZ+FXELnn0AhMeg0iFzixa6DT+AYl8xhZy77OYQp55MqG7GsRnBedylDOZWlLYxYgExH8bvA6FMGyK12wYPW4TBnpKPxu8FqYei5yR9XAcNjpCK9lFfyqiOqINxvBr042Q+H6MrW8aQodQXxT3nRPO7xudF5bVvugp6ndeG0FF1ud17TkhLe2O36u6Vhb4TZU4XQNXrfAbQic0009bXFOi2grvO7grLYVpp5p3SHLuWEu4lemaPXXK2/GKl+DyG376OnHDB3s2l6LHpG6S7uq9s8UOrd7QTxQY3520/4BL5nGmQjyrQml8H7rLZhVmzsuf6KqFSasuYxLpRLjY2OgnwLLQnp5BOH6cRvAVasp25eBOLnii7XigAtB+XyeaEMsznwe223dupX/8T/+B67r1oHjvffey6ZNm9piTropl8sF8HrJeX3Wai7G7XNuVVJK8du//dvs2rXrrIHXs4HrqV8OLxpwvViLMy5kcA0scHCdIpEIsbIvtujAdU1nA8BeqEUcAy1OgL1QizhCO8B2R4tnpojjGdQtt9zCW97yFl70ohdx+eWXc8cdd5DP5+sV6q+//noGBwe5/fbbgaDC98tf/nI+85nP8NrXvpZvf/vbPPTQQ3zlK18BAqfUu971Lj72sY+xceNG1q9fz4c+9CFWrlxZn0RdcMEFvOpVr+Jtb3sbd955J67rctNNN3HdddfVH3O97777uPrqq7n55pu55ppr6nmJjuOccAG7E9Xf/M3fnNLtLWnhyBjD/v372bt3L5s2bWL16tXP+xHUk3VeT05O8sgjj5BMJtm6dWubc+i4Mj6q+AuU+2z9pZDtgn8MI6IYmQAMWvUh/FzdRZkrhog6FUIRA0yBH8AwLeIYEUe4E9RtxsGBERA7iRAeWlezbrXAhBIIXXXx1oq0WQ5CexgnGTixq3JVL/bECKISuHiNkJjUaowdAQMiu78tXkSUJjGxZUExR6Ew6bUYy0Hkx6A4zoQ1QKbq2gYQhTHCjBESCtN7DsKvYDLnQH44yMsGtAqj3SQcmIkQEdWCchiBqGQxkZXIhEMAr6eQooJ2wQ1FkTo4zryAXt0pcwFk3MEfbm8CMKEQyi5ipELoDu8XJZFCBJEW+S7OWe0jfQ8RDWEK7e7XerHEiNXZ4V1tVyGJH4mhii0QssHVLDsVjxQgq9twvCxFZSFaYHqjK9nE2qMaGiM1Qnq6Lb2iNQ+6teBiozMb2gF4a7ujC7hSgq7ehGiF34AI2Zh8uWu7chrgtRRtzlyp5IyzWrTHhgBIR1Jjxp3gdiJu129s2B3gs/QLEIlBMY/wOo/hRTKJGaJ7u1N15nud4bP08yAlwu3SriuQGUD63QuC6mgcJkYwkTh623UwuLHrss9X4XCYlYODeJMbsbzDoJs/CxNTYQ5N9ZDumSadTp+Uk3q+FmzspHw+3/ak0Hwd273pTW/if/7P/8lb3/pW3ve+9/HEE0/w+c9/ns997nMnf+BL8Pqs1VyM20/LLO+iiy7i2WefbQt+X4w6HrgGlsD1adTZBq5911844HpdDVyniaZCTeA6FXcWJbiuabEDbGNYAtjzTMqWiwZgT/70MKnfGJxbgD2Xg+3nsd03vOENjIyM8OEPf5ihoSEuueQS7rnnnnoBnQMHDjRN4LZt28bdd9/Nrbfeygc/+EE2btzID37wAy666KL6Mu9973vJ5/PceOONZLNZXvayl3HPPfc0FZ/71re+xU033cQrX/lKpJRcc801fOELX6i3f+Mb36BQKHD77bfXJ1cAL3/5y7n//vtP+jg76dixY23FhRrleR6/+tWvuPzyE3/MeUkLR67r8vjjj5PL5bj88stJpVK/1vZOBl4fOnSIXbt2cc4557B+/fqTB+Z6GqvwAGDQMoPQWWpBFMHvU8gG16RB4Jo441mXRExjqeaxqMEBYaP0ENhg7D60SIDvIio++GCsKlzXGuFodMUCJwRG4IrQTNRf1a2onQRiOsiqdu1B1NDuugMaQBiNmTwIfechx57GRDLoWC94FcTkoaBfmfX1mBCMhuxzgcvbCuOlN2CmptCp1YjJwzPH7yQQoThybE+wn9oxxpeho72YyTwcniniC9QhnQg5iAIYo4Lsa8+CShnp5TDlEF48iSl6OECyrwd5dLTtTyNoj49okuMghUAnkqjJifb2qutfRm0Y7+KsrUJvmYnjd4DXtUKCMqw6u6IbwKyfWYY6/GzXdqU6uKIb5mrKaLyefuzR5tDqRlex6uhAnnnN9nJU7BDSLXdsB6AFgLfCbdu0OMCtDt+HIRuKVThttX/mZGgG9rfGkgCoUPfYksZ+G9/v6OwGgpzxXKUj/AZQVVezF4rQ+a8HxVAUx/eRnW6eACISgkisa7sUFYgmkKbL+m4OUr1BAckukitWAoe7thNyMIke9Js+BAOruy93ClROXUkZCA39A7JsY5SDbyWYMBsolSfYuXMnvu+TTqfp7e0lk8k0OZU7aSHFhnSC1/N1bJdKpfj3f/93/uzP/owtW7bQ19fHhz/84ef3dN1c1pA5HVrIfT9Dmstx+2mB1x/72Mf47//9v/MXf/EXbNmyhVgs1tR+IpmPC0EnAq7D56SY3jk222bmlZbA9fxUN3A9fjC3cMB1qju4XhkLLVpwXdNiBthGG5Bi4QJsAQHAXtsVYI8sAezTrjrA9jg9AHue6aabbur6KGknUHzttddy7bXXdt2eEIKPfvSjfPSjH+26TCaT4e677+7aftddd3HXXXd1bT8VWrFiBUePHq0PhDdv3swPf/hDVq8OJtpjY2Ns3br11yrCt6Qzp9mAcC6XY8eOHUSjUbZt24bjnNwj5Z10IvDa93127drF8PAwl112Wf3x95ORcI9iFf9jxi0MGBQlP850QdObKLRl3WojyedLLOupFjcUEYyMg/HB+AgqSD0DUgVukH1NCuEGgEpIVdsYiDJoCbbCaHBVDFkb41Yv+9lChV4MBoElcpg1mzC+hIkhRH4MY4UhsXymwGJxHFEMCkqaSAYT6wejMeFk3TUNYKJ9ANjZZ+kFmARP2BSdfiKJNKqURUy1VP8jAN5y/FmEV8KsHsBEBzBlH330ufp+a+B4Jvs6FmRfe3l0SeOFwxjXxwGcaOf8XCMNcra0Abu6j3gCZoXX3b9rRNU9LBPhjpnVtcgOy+lYj6+eRw1gOkTVNMLrkGl3RdMCbv1UTzO8boncaMubphluSwFeTz/OsUMNfWxxNbcC8JbIjZA3SWNASivcDvZpYarwuhPcluHGYogd2pUIOqtNd3jtKCj59Vzxtm1Ui0R2W1/6RXQkhu90LoQJEOrtxZ8NLNugEynoknmt/GlEIgndMq0xyOUrgSPd95GKdy32CUA4gv6jj0G6O2g61TJWAlXZjxveiBveyrKIZNmyFRhj6lnJIyMj7Nmzh1AoVAfZPT09bVFRC6lgY6FQaGNgMD/HdgAvfOEL+elPfzrrMicmscDdy8+Pe335y1/mU5/6FENDQ1x88cV88YtfnBXWfve73+VDH/oQ+/fvZ+PGjXziE5/gNa95Tb3dGMNtt93GV7/6VbLZLC996Uv5q7/6KzZunHlaYnx8nD/5kz8BYM2aNVxzzTV8/vOfr980uf/++/nc5z7HL37xC3K5HBs3buQ973kPb37zm5/XMXbTXI7bT8vsrnbif/d3f7dpkGqMQQixKCYcJwqu45cOLBh4vQSu56dmA9e+qxcFuE5FbBYzuK5psQLsicNT9AwmFi7A3tXowF4C2PNJ2tWEVsdwjxXnFmDPM+f12azWYn779+/Hdd1Zl1nSwlfN9bxhwwY2bNhwyirVHw9eF4tFHnnkEYQQbNu2jUikLS15dhmDrDyNKj3aoRCbQCDoSwRuayMTGBEBXaJcKYL2SccbCtGZIsIvBpEiZhoj4hgZR/hTCEoYIzBeFFna33CAIgiRlVY1c1kjHIGpgLYi4AegulIpEgYiyTRkR8BOQGUKWamSrgjozIWYskaUpzBIGssXmuQKKOeRo7tnXosvw4QDZ7zIHkR4zTnOlnGJxRJB4UftYxIrgkiTcg6mhjB9GxGjexFV4CfcPGJyHxqBWLYOnqtlXwf9MJ5Byamm7OtydgK5fBlhO4DWtezrdgmE9gJXXYfrh7BkcB5jXf7+VbitQhbaCSErLc7qhvlSDYS2b6OaaW0Z/FgSlc81NTeCXXGcYom2O0nFCSMrMy7wVrArIs2gtdV17PiT7ZjUbl7GJJLQUOuttZhhKwCXrXAbDY4FlWpec0c4beFP0rVdhRrOSwdndm2/uux3XB8IssoB2W39aPAEQyc4XpNO9lQ/EZ0LIjqJKL7fw8wIvllueRLPDtENXksvj0gvA7pk2wCyJzErnLYiomt7PtrP6KXXsOI0gmsA4/RSEVEq8Zc2uVqFEMTjceLxOGvXrsX3fSYmJhgfH2fv3r2USiVSqRSZTIbe3l7i8fiCcV7XwPzzqZew4HUWFmz8+7//e2655RbuvPNOrrjiCu644w6uuuoqdu/e3dGR/POf/5w3vvGN3H777Vx99dXcfffdvP71r+dXv/pV3VX/yU9+ki984Qt84xvfqMfBXHXVVezcubPuqn/zm9/M4cOH63246aabuPHGG+s3Kn7+85/zwhe+kPe9730sW7aMf/7nf+b6668nlUpx9dVXP98z1Ka5HLefFnh93333nY7dnDGdDLg+VYPvudbZBK4P/ewx9uZDiwJcK1uS2zmy4MF1pezREy8vanBd02IE2JWCuzgAtoElgD3/lHrpIJM/Ozz3AHtJC0YLZWy1pOPL93127tzJyMgIl156KX19fad0+7PB69HRUR599FGWL1/OBRdccPJQxLhYhZ8jvUMYJFr2gLAQOl+Fv4aQmiFJQk8hmGKyECJkaaxwD1pQjRcJPJtGDdSLOQozXl9XywwGG+GOBUUXa8BX6OC7q1rAEd9DKA/jWxjHwXgaV0YpFcuEgXA0ClkwkSTSnYGn2lkBR59BVvOwjR1BJ1ZUYZNCTDwbwN8GielhTDiFGN0DThSdOYdisYBdHMHGx/RtbCr0yNRRxNRRjLAwfecFDu7MOpg8gvADIFjPvn6uIfta1wCpQLo5vEgCLwyQw3LLyDDg+hCOBAbcTn8rYYKn2WMOZrpDpIcy4IHV2bhdh9cQuGfl2LGm5kbHbj1nvLULDa5kLzPQDq8bvpMt2Q44G8GsFOD1LsM5+lxDH5rfv8pp6UdLu61LFGMpVH6yvtHWz4BoGaeKFjDfCsBb4TaAcGxMFV53ypsW4ZnX2mJJAGmLYDBmOrfX9zsbvK6ODWaD24ju7QDEYkFRkS7wWloGHZ7FmS2KFES3N1h1G+kkFLrDaxWRXeG0SS3DCk0iNqxBW2lMPg9DBxF+Bb38PHYu/y8MRH69GKbnIzf2AlDHvymolKKvr6/+HVAsFhkbG2N8fJznnnuufi0fHx/HcZxT8mTOXKpTbMjZICEkYgGbNp5P3z/72c/ytre9rZ5dfuedd/Iv//IvfP3rX+f9739/2/Kf//znedWrXsV73vMeAP7iL/6Ce++9ly996UvceeedGGO44447uPXWW3nd614HwN/+7d+ybNkyfvCDH3Ddddexa9cu7rnnHu677z5e8YpXsHXrVr74xS/ymte8hk9/+tOsXLmSD37wg037vfnmm/n3f/93vv/9759SeH0ier7j9tMyq3v5y19+OnZzRrQErueXng+47n/3B/Bv+8yZ7vpxdSLgumd1kvGH2h/DPOM6SXD9yQ//Xz59x7Yz3evTpsUGsBMbM4sDYD91DKcwDS9YvQSw55GEJeceYC85r5e0pNOixrFxoVDgkUceQSnFtm3bmjI6T5U6wWtjDM8++yzPPvssL3jBCxgcHDz5DfuT2IUfI3RAkgQaUY340KoXTAUjoriuwBLTyKrhd3zapjdRhV9mDAxV8N2PETZSZ9t2pWUKYQpIUwIHTGgZmhjGqwQuZmgAkwIhXNACaUvK00W0CBOPxSFHPT4Ea+Zxdt8eRBx5qg7EAYRbhPH9QYHFsT2QXIl2YohSFjF9DCNtTHrNDJyu5BHjzxADytjovvMQGEysH5EfmTn34STYsSaobYTCpFajnThmPAfDM+5uAFFzhzsOFKFYdCl4JWJhC+lWcGSJchlk7zKM7HD9V1bdGC2jDn4neC2C94gtSh19sY1QVkRD0PJQbaOrWfgdtiBoBsMdoJZoKpY42e7jbwGrOpGExlSQ1mKILXnTnSIx/HRPHV53yoNWVgMAb4kdgQCAV5QEv1pwsVOOdtjCVIewItTerkKiHoHSCW5DNbO6oqFLuwwr/OlZ4HSkenNnFjgtbDk7vA7ZwdMN3dY3RYQToVtyiGVckitWQan7eF5EBBQ6t5lkP3ZkCjZuwhgHMz6KGA/eACazChUpI708eCCpRv0sj+GueAXeC/9/uDseOzOu5RMA150UiURYtWoVq1atQmtNNptlx44dHD16lL1795JIJOqu7GQyOe8c2YVC4ayE14ulYGMu13xzMRQKEQq133yqVCo8/PDDfOADH6i/JqXkyiuv5IEHHui4iwceeIBbbrml6bWrrrqKH/zgBwDs27ePoaEhrrzyynp7KpXiiiuu4IEHHuC6667jgQceIJ1Oc9lll9WXufLKK5FS8uCDD/J7v/d7Hfc9OTnJBRdcMMsJmF86LfD6scce6/i6EIJwOMyaNWs6/vHnu1rB9bF/2x/8LAXSkggh0L5meufYgowKKRQMe5/xMY93rmI83/S8okLyoQUFrsu5MvvufRa34CIs2VScMbdzZMGA61WrUsRiIVYti5OI2E3FGXvi5bMKXNe0mAD21J7xugP70K+OUtiXBQORvijrX7ke5SgqEwWcnlMPJk6lymWPxw4UqEQnWOgO7J/+a+f3imXB4CA4wOE9BQY3Ruc9wD76zZkiXtKWSA8mfnQA3/WDSaKA1KYMTjq85MBeBBJCMDU1RTgcrsfNTU9P1ycSrROKJS1MDQ8P8/jjjzM4OMimTZvmDDy0wmvXdXnssceYnp7miiuueF51eIT7HKq0M4gAERphgnFzq3MapnAkuJ6gqBNM54v0pdpv5BoZR5hppA7mGEbEMDIGxgWjEHq8KcJDmDJBLkgUWctbqLl9LRtw8coliEikMcQyfYDACEndl2wF4w5jJ5BMYtZehC6XEKMHEF4ZY8cgmqkXWCR3eKbIYnIlJpQCr4iRNkLPYFY/0otfKhJqjBcJpzHxfkAg8iNt2dfC+Gghkdn9CL+I2bAG4/RgpvLo4SOIUjWDugoWi4UK6XS1sFskRkiUA3idyTBD5xsUSVBzy8qQ6phHrapZ5Y4p4Fbzk5tkK6iu2ek7synyQ/uIRAQzNROj0gqGZQeI2wivHb9AqSVapNV1LCItrugW8Or4WYpS1QtJdgSzDZm8neC2Q75+vroWO7QVpgqvO8FnGZopcdjJmS2dBvDfAX7XtutXdFssycw+rNnXD1Wd1V3gd20f3dYHULZBm+7t0s0hrFi3VJBgmagFnet9Ugol0WqSysp1KN8Qyo4gy9XIocwgKuoiK1moZIMVQqDXrcSPDiKpIKYOtz124K+4GO+SN4BUGGPmHeA9UUkp69fqLVu2oLVmfHycsbExHn/8cbTWZDKZ+r+Tjn86xdJak8/nO2ZeL3otEnhdy2uu6bbbbuMjH/lI2+Kjo6P4vl8vulnTsmXLeOqppzruYmhoqOPyQ0ND9fbaa7Mt0xpJYlkWmUymvkyrvvOd7/DLX/6Sv/7rv+7Y/nw1l+P20zKbu+SSS2Z1Hdu2zRve8Ab++q//ek5cFnOhTo5raAfX2pvf7sJGtYLrI0c7xsDNS50NGdezgeuFlHE9G7he7BnXx9NiAtitRRwL+7IURwvs276P9a9cT3x5kFW3UBzYgRY2wO4kz4PDh2Fw0ODYYkE5sKGhiKOUKFvVAfbk7nEGfmvN83dgSzF3GX0L5Emm+SJjDOedd17T75deemnT7wvlybYltUtrze7duzlw4ACbN29m+fLlc7q/Rng9NTXFI488QiwWY9u2bdi2fXIbMxpV2oGq7Gp+WUTRMgFIpN8+aSxWJI41zbIejUGgZRqEA7oAMoLwx1rgdB78Akb1IXQWo3qCqBA/h6ASuC7LLtJtKKRX865WqxIWpydJ9PYEbmvbBs+HULoOt0zVQWtCSeT0YYQbjC1MTxQTvQBTrCCm2o/FJAehNInMBUXjjLSYVD0oJ0okEkbmDhM1zXROlLKYaB8iuw+EwPSsC6D39DFEeRLdtxEx9gzCVN271SKR2oBYtQH2PwFALpelT0AyFscmh1FhZO8AMA3lUgBzOw3zw1Hq8LoLnLT8BrurbUG5mUAG4LcGr3UbAG8Fv6onhtcAr9siO1R7Ub5WMOv19LfA62bwaqmWGJeW9ZXR+MkerOxowzG09LshBqRTu+PlZgoudsmDFiELU3K7ftfJhlgQ6XSA10IgLInxdFO0Sls/82739mi14OIscFpYsuvfv7aPbnAcwBIlfNV9XCGNiwqLrvDaJPqwMwp6X4iZnICRQ4jqxNtkBolGXaSfB5MHCTqjyIuVVIgTC3lYpcn2bUZ7sSafRmgfIyQ6sRLjxKCUQ/efj3vRtdRyprXWC/q7s3Ydl1JiWRbLly9n+fLlGGOYmppifHycoaEhnn76aSKRSN2VnU6nT3uRx0KhgDHm7My8FqL+nluQqvb94MGDTTe3F6LxtlH33XcfN9xwA1/96le58MILT+m253Lcflrg9T/+4z/yvve9j/e85z31Kpu/+MUv+MxnPsNtt92G53m8//3v59Zbb+XTn/706ejSr6VuUSGLBVw7ERk4ruc/1wXODnBtjFkU4HrlyiVwfTydTQBbOWpBRYgEWuQAGxYNwF7KwF4cWux1U852HTlyhJGREbZu3XpaHqmuwevDhw+zc+dO1q9fzznnnHPyEyldQhUfRnn725qCuI8cwhQxWGiVAiT4WSanBclopc79BCYA0ogqnM5jVB/GeAg9EURtEMbIENIP4jaEHzzNaRD4anmQay2an/AUIoCz08UCqShEY0mUEsGylsCUPUwoAboKiGuH7zQ7A429DA7tRPoBXDXRPkw0A24RlIOY2I8wDUUmtUeKCXSsHzG6BxPrY1zHScdCyKmjgGnPvp7YH0QYC4XuvwCMD4kVmNyRenSJlg5aZ+rgGsCxNPhBJql0c3gqgUwmgWlEMY+0fPA7QKpQmDrb7wAvjRAoXaZmLZchhW6D1zM/21al3b3dAn5lohl0tMLtkDfZlJzcyfVsEs2fj1ZXcMhM04ivO8FnnUzCLPDaVjPH2akPElMHy7JDOwQFF/Vk5/UhiAUJFuz+mZO2xPd019gQFbbwoDu8rmVWd2mHAJzP6rwOzd5u+9P4oruT1iT7UcuSmL4XwLHDiPwMbK47p/PVG04KzOp+dKQfrR2kN4osNeeFSAyhRJrY1GFkyaeCQ8FKYVkWEW8Sk1iOmtg3k39vNGIquKnknvdq3E3NmbYLpdhhN9Xge1suuxAkk0mSySTr1q3D8zwmJiYYGxtj9+7dVCoVUqkUvb29ZDIZYrHYnEP8fD54GuesjA1ZJAUba++p46mvrw+lFMPDzVn1w8PDXW/OL1++fNbla/8PDw+zYsWKpmUuueSS+jLHjjXXXvA8j/Hx8bb9/vjHP+Z3fud3+NznPsf1119/3GM6Wc3luP20zOL+8i//ks9//vNcddVV9dc2b97MqlWr+NCHPsQvfvELYrEY7373u+c9vJ4t43qxgOv0yvDijgpZgODarfiLAlwnEvMXXBtjGB8brz/WlenNnDFHwtkCsM951TkLLgM70OIF2OduFAsuAxs6A2whxfMH2EuZ1/NGi7luypJg1apV9Pf3nzYnXO17fdeuXVxyySX09/ef/Da8UazCTxGmgBERjIyD8aqu6L4m57TAQ/hjQb71lE0kLJiYssikI0gTZDe3w+lqNAAWvuoP8rP9bFs/jOpD+seCfYXAhFdiiEKlgChWndA1d3AoArhI7SKki/E9CEXA9zFCUbNgm2qhR2PAOKsQR3Y27VMURqEwHmRfTx7C9KwNIHr2MLYuBcUXe9bW4bTIj9ALMGgJ/ucAAQAASURBVFWNC0muBD+IIRHuzFzDhBIQSiJHZlzsxo6iEysCsD+aheG9TX2JWX4Ar0NB9jUoZETgVwSyXER602DaYYOwnRl4bQlQiqYvattu4qoybKFbnnJuZDFKalACGuYWrWC41WHcWkzR0iXyyQxWrlqUswPYlS3FEVvBbsjLUbEdpBvcaOgEbkVk5gnnTsUOHTNdL7jYLe9ZOBbGq3TNixbh4xRDVCIA27PAaxGyEJXugycRsYLM7W77kEFe9WyxH8JRs8PtiN21ICSAH0thUhkMvTB8sB7HAlU4Hakgp/cFLyRBL9+AVnF0xcdyh5B+c9a6cAsQE1jTz4LW6Piy4HNRKSCnjqIzG7DHn63DaYcKjjcCHoxbA9iTI+jQcsLCxSmNVW98CdwLr8Hb8Iq2/i90eO37/gn137Is+vv76e/vxxhDoVBgfHyc8fFxnn32WWzbrruye3p6Tv4JnBNQoVDAtu0F79Z9XloksSEnKsdx2LJlC9u3b+f1r389EHzWtm/fzk033dRxna1bt7J9+3be9a531V+799572bp1KwDr169n+fLlbN++vQ6rc7kcDz74IO94xzvq28hmszzyyCP1bfzoRz9Ca80VV1xRf+3+++/n6quv5hOf+AQ33njjSR3biWoux+2nBV4//vjjrF27tu31tWvX8vjjjwNBtMjRo/Mwr7dBeqrSGVwfnGLql8MLEly75YVbnNG2YdVZAq4hcDAsCHBNFVwnQ/StSRFJhlixIkk8EWJlX5R4xGZVMjRvwPVkdpLvfOs7fO2vvsb+Z/fXX1+3YR1vfcdb+YM3/wGp9Omvxt0KsHX1UYjW/402TAJGQ3logQDsZwOAvVCLOAY6UYANBw4ujAgmz6OtiGPv6khXd9V8UyvA9rIlrHS4HWAPxuuT6yUtaUlnVkKI0wauS6VSfWL34he/mFTq5L/bZWUPqvjQDJw2xSCXGYFR/YCPUb3g5xBVL62rLYolQ28y+F6POoCZwohIEBmCj/RH2/ZlVA/SH0agMYCWSRBh8IugwnXYXZMwRTA+XqWMLQIem0xHgQIoC3ARxgNZRvhljB2HYhHC6RkHdjVmxMRWgHExazZDbgyRrcJwJwaRnnr2tRh/NvgfgZdahwzHEPn2Y/EjGaQQyGMBDDeIICvbiYPnIkrjiNzh5uNxC+CXEcUJUEXKa9cxXdAk3BJyOhfk/QLCCq7nRguE9PBxMJaNcLNo3SGO0mq5/kfDMNUA0u1m04DscMNTqeZxq3AsTLHBtWy1ukGbxzetxRQB/J6+OrxuhdsAtmyIFukyV9PJHuRY4ODrBF5VY550h3Zbl6jUMr67gF0ZttCFSlc4bYUlbpdjaNr3LAYREVZQmL19tu0DqIg1K9xUUWvWWBARkoiQCt5XLYM4k1mFEy4QNcG5NivT6NgytBs81WCZY0jd7NaXhWOYnhj29CFQNn5yHUiFyI8gyzn8zDnIBjgtpodhOti+17cJ4ZXRmQ315SFIxdGZc8mMV2/slIMbYi42eStNtu8yZHIzPb7fdp1dyJnX8PzguxCCWCxGLBZj9erV+L7P5OQkY2Nj7Nu3jyeffJJEIlF3ZSeTyVNiZJqeniYajS7omJbnrbMMXgPccsstvOUtb+FFL3oRl19+OXfccQf5fJ4bbrgBgOuvv57BwUFuv/12AG6++WZe/vKX85nPfIbXvva1fPvb3+ahhx7iK1/5StAFIXjXu97Fxz72MTZu3Mj69ev50Ic+xMqVK+uA/IILLuBVr3oVf/7nfw7Af/7nf3LTTTdx3XXXsXLlSiBwRF999dXcfPPNXHPNNfUsbMdxyGQyLASdltnb+eefz8c//nG+8pWv4DjBgMB1XT7+8Y9z/vnnA3D48OG2EPL5Jp0NBqGN4Bqg+HS1mvgCA9cAhUkPo8EOLyxwDZBMBnFrdliy/PwkqUsGcDavRGw8B7P8XKbs8ziUX8FTx4rsPjCxYMC1lKINXANYyRAqZGF8Pa/BtQwr7GQIy1FEU2EsJUgkw1gCkvEQjoSEYzMfwPV9997HW9/0VoqFYlvbc/ue48Pv/TC3f+R2vnb313jF/9PuWphrhZQLRlD0w/RHHUaLLv3pMKPZEj09EcZG8yT6okwO5wn1R+clvIYZgB0/N4OdCAUTn5KHMTQBbCH0vIe8NYCtLAGkqwDbEB+EwD8HGRP8fOzpaRwHYjHD9Pz807RJ2ZLMYJixQwHALk17RFOn3oUyV9KuRthBjFfxmUkSW8JtDmw9WUEdD17PZUbf2Th5WdKSuuh0TebHxsZ49NFH6e/vZ3Jy8nnkW/uo4sOBu1qmQGfrkGnGOT3zyK4BtEgyOe0jTIV03GvfpIw3wGmFVr2ARPjTGBVvgtMCEDqHoYKRIYSeQqt+MD5CZxFotIljpoexq95ZKRwQZYyRdZesFhZCgPEqCMtgfDdwd/rezI4AnCgy+0zwswVmxSDa6odSCTH2bPuxJFagiqOIyf3B7+EUJjYA2iU7MUmPW0B4M9nXAgO5I5jMBsTUIbCj6N6NoF3E5GGEdtG9GxHjz9ZjScKVUcJW0B8vcz48uyPYVrU4pfENijwVHPx0LwIfyu3ju1bwK2JhTAO8xml2R6poC/QTAtUCo2XIxm+E161Oa88Nzm11jNO5WGJ0ZvkON41D/uSMK7rLTWUTj0MVXneK3LBkeaZYYrdihpZEV/zuxRBrzupu7Y4MIju6wO1gGYWZZRqjwhb+LHBaStmUnd1xmejsn3EZs0EE5o/Wy5DxNday+IxjPhzGPzKBifeinQSWGEOamc+08Muo3AHoWY8sDWEiGfxICtwScuoowvj4mXOR488E733PR2X319f3+i8I3vPJwfryMAOnrYaCpwA61o8JpTGWjTrWXgTOkuCe8/8wYfoYe/ppKpUK6XS67jCORqMLPvNaa/1r3/hUStWLOkJwg7Pmyj548CBAvb23t/d5O6enp6fPzmKNcFbC6ze84Q2MjIzw4Q9/mKGhIS655BLuueeeOus8cOBA042Xbdu2cffdd3PrrbfywQ9+kI0bN/KDH/yAiy66qL7Me9/7XvL5PDfeeCPZbJaXvexl3HPPPU31Ar/1rW/x9re/nccee4xrr72Wa665hi984Qv19m984xsUCgVuv/32OjiHwCl9//33n/RxngmdFnj95S9/md/93d9l1apVvPCFLwQCN7bv+/zzP/8zAM8++yx/+qd/Omf7/9SnPsXQ0BAXX3wxX/ziF+vZ2yelKlURMbv5Yq9nBk0LTtUuh2JqQYFrmBlohOM2Tk8Y1RNBJOOIaALPSlDUcaYqkCu4TEwUFwS4bpRuqWxeq+rtTVfmLbgGZv4wtc9Fta9eORiI2dUBt8CccXD9h7//hxhjMB2Iae21UrHEH/7+H/LN73/zjABsW7kU/XDbwFpVB/Wy+n+3qu/zRX7eDSZDjmoaBxhDcB2a391vUrnskc2WyPW55CthKuEEfiiBiicgFcPqCRNOh7EjRcrT3oJjlcqWOGFJaXrh1D5olNYaJRWm4RoqpEDELEzRWxg2+CUtaUmnRMYY9u/fz969ezn//PNZtWoVQ0ND9WJfJySdxyr8FOnP5ErXsqyNsREmj9TNxdMEkJ0qk4qVkQKMCGNkAmN8/Mo40u7FaoLTfhAvUgXhwpTRagBMCaFzCEDLNMIU6/sSfqnaF4WnVlCcHMP2DTWeY2QIyRRGh4KcawO+rAI9r4iQLvgVTDQNXiWID6nlV6tm97GRCcSRnQi/gpEWldhKpooVEqqMlVwWZF/rBphXmkSUJtF955Ekhx9dgbQjiPxIULARMH3nzWRf+8HyAEY5+MsuQnhljBNHlGfOrRYKLVfUwXXTedAg/Cy+6cHEE0AWih1iEEXL+DpiN9V1NI4NDSnW0pJ48TTWdDZ4ocONDxmxaEx2ac1KFkYj0zH0RNCfTmBXhmZe65hHrUuUwlFkqdAVXotI0Ldu7SE9VS+42C3PWYQUVPyucFpEgvW6RXYE25azRm6IsAWV7nMZEbVmhd8AKjY7nFYJpxqc0SE/3NdYgwmkHYwVSk4fumKwR4+gpYMzMDO+BqBUQmUi+LE4djmHjg8yXfawK1lCfvA3bYTTojACheDzbVQIr/d8hFfChJJN7+c6nG6My1Eh/MQqjLBAWW3gGkAUJjB2FOvYnuryy0FaiPwowi9TvvxPiPVuZBPBNbBYLDI2NlaPynAcB8/zyGazRCIRrNanERaATjQ25GQUDodZuXIlK1euxBhDLpdjbGyMI0eOsHv3bqLRaN2VnU6nT3j/+Xz+7My7hrktgH469Dzn1zfddFPXmJBOoPjaa6/l2muv7bo9IQQf/ehH+ehHP9p1mUwmw9e+9jW+973vtRWYBLjrrru46667Tqj/81Wn5Uq1bds29u3bx7e+9S2efjoYpFx77bW86U1vqldd/a//9b/Oyb7//u//nltuuYU777yTK664gjvuuIOrrrqK3bt3MzAwMCf7XNKS5lRL3OXX1mR2kre+6a0YY9B69hsBtcfS3vqmt/LInkfOSITIotEigoaL50iW1FFLmddLWtKCl+d5PP7440xOTnL55ZfXY0JqRRtPbCPD2Pn/QFBqelngYVBIPQwYtEyBCIEugp4mO22RScxk2gpTQvglDGGmy4qY5aNVP8Kfqm9byxTClGbgNNVoABHGlxkw5SD2o0EGgS/SWP5Rgnp+cYyIY4yDKbtQmcIYiVAe2lf4NSitfRBl8EpgW1DKQygFNQBdiw8xYOxBxOEZuCa0h5M/QgaByWxEFCcwmQ3gFmDycJC1KyxMJsi+lgC5QzN9TqxAx/qQxQkMsh7BAmCsCMT7UcMzhRnLdgo7uQzjlTFjUzAy4zQ1gKgE50mEHEQJtJGIiAqGHKV2eC1aLL9WWFBpfMFuhtcAfqZvBl53AH2t0SKdwG0TvO4U2dHwHusGbnUiWYXXXSI77OropAtwkejgRoZvmuFs4zIhhT/VHW7XHM/HL4Y4S0HGsGoz6TS1K9kxrqVpmbiDMaaje9j4GmtNEqkknnEoxFchpqcJD+9HCwt7wGoyf0S8MZBQ6UliSQ2FAloJRNiqm0P8qQqK4OkKlX2OGorUkV50YkVw80XImRtABJ9PnVqFdezJ+ms62ocJp8Erg3JQ481Z7sIvI3NH0IkVqIlnmpaXU0dA2phYLyr7XH352s/GSVDa9i5MavXM9oQgGo0SjUbrURnZbJZHH32UgwcPsnfv3noBw97e3tNSwPBU6FQ4r2eTEIJUKkUqlWLDhg24rlt3Ze/atQvXdenp6am7siORSNfzVigUlmJDFqoWct8XoU7bXyORSPAnf/InfPazn+Wzn/0sb3/72+vgei712c9+lre97W3ccMMNvOAFL+DOO+8kGo3y9a9/fc73vaQlLWl+6jvf+g7FQvG44LomrTXFQpHv3v3dOe7Zkpa0pCUtaUlnj+ZqMj89Pc0DDzyA53ls27atKd/6ROG1LD+Jnd8OeGjVi1b9GEIYJLpeLNEgAKknkf4xPK/EZF4Fj+XLDKZhqqVlDwhDKuZjkUX6IwhKGJnEtwaDhUxzETeDwMgEyj+C0mMEoDyDVv1oEngmjmXGmtYRZhpMGelVs6eNAlFGawm2hTEKQtUsV6+IUCbIwA4nG+JDqk/P9V2EXv1S9OrLMfZMrIW2opBahRx9OsjgHX0aMXkI7Ai6fxOmfxMi117LyITTQQTL0OPV5cPozDnozDmYxEpwoojsgaZ1Qu4kopxDlrOoSAl5/mbE+hdAJA5WFFHPvq4Cdy1RlgE7GkD6tk40ZxEr1TIWtNuhqWmcs1rtwEyGJab6Xta207FWhIzNuNk7geGQPzFzY7yba7kaLdINbtsiAOCz502rWZ/Wk1X3dmuRyXq7rBZcnM1Z7aiu8BuCSI/ZnNkAKt7dWW18jb0uhbUshulNU1h7IW6sBwDfCqNWxutw2hIVkvlnSYhjeCsHUT1hKHqYloKQBbsfx65gKQ+ZcILYEWPwK0A63VYwE6qfz3AK69gTqNxBkAo/vRY/cw46lEGn16LGn2k+9sIoMnsABMjcwYbl08E2rQgm1o+aPFBfXo3vReUOYkJJdGo1xoqgwz1N29WRDKWX3tIErjue12pUBsCWLVt4yUtewsDAAJOTkzz88MP87Gc/Y9euXRw7dgzXdWfd1pnUXDivZ5Nt2yxbtowLLriAbdu28aIXvYienh5GR0d58MEHeeCBB9i9ezcjIyN4XvNNxunp6eM6r8fHx3nzm99MMpkknU7z1re+lenjZA6WSiX+7M/+jN7eXuLxONdccw3Dw8NNyxw4cIDXvva1RKNRBgYGeM973tPWv/vvv5/LLruMUCjEueee2+bOvf3223nxi19MIpFgYGCA17/+9eze3f5EQEfVYvgW8r8lzRvNmfP6P//zP3nJS15yQssWCgX27dvHhRdeeEr7UKlUePjhh/nABz5Qf01KyZVXXskDDzxwSve1pCUtaWHIGMPX/uprz2vd//d//7+89R1vPTvvnC9pSWeTlpzX80K///u/f8LLfv/735/DnixpIWloaKheLH7jxo1t39nHhdfGxSr8J9KrQVQPUY0MMSKGEQlAokUCaabqq02XQjiWS09cA5OgqWdZG0JIf6JexLG+KwRGhFDe4er2Q0FhRqMRuoiRdkv2tUbocbRMoXWJSkXjqiThkEDoySBeRCcR+UNB5jOAchBiOoC6IQnGwoTiQTyaV0aoCsYrQSwD5XyA42uZu/EVmDVXkO/bzK/KD9FHlk3JMmryAGKkPWuXcBqRO4oo5zBCYpKryBYqJGwf5USgOIGoOZgB4RYQ48+g02uhlIVID9PRVYhilpgJwI3ObEBMHkL4gT9aTO4L+pYWeNFNiGeCIpyN2deWUwZnBrY3yWt20UuhA6dy1QncCapaDSkqncCwVAITjSPyU5hQhyKRVLOga9vokDdtGS/YRmG6aySHDFXzpjsUfARwTAFXdG8PtqFmjVKUUeu4j8oLR3XNzIagWOJs7dJWmGh3DGG0wd6QhorGF2FKVprwyEGE8XHDCUKpGXBpKw+78hwkIbv2xcSG90CpiAmLOqQ3wHT6XBLZveAA1RpcuuyhtaIwcA6JqfYs9zq8ymYRjkJHejCRXvBKmNwwlXCG6MTMesKvoLLPYVQIE+tDVKbwM+fWXdPC+Bg7hgklUZNBpnLNNQ3gJ1cFUTluHiNUPfsaQIfTIARqfM/Ma5EMJpLBKAf34jdhIs1Au5tq5h0hBJFIhFWrVrFq1Sq01mSzWcbHx+sFDJPJZD0qI5FIzJs50PMp2HiqJIQgHo8Tj8dZs2ZN3c0+NjbGM888Q7FYJJVKsXv3btauXUsulztu5vWb3/xmjh49yv+fvf8Ok+us77/x132fMr1s0+6qV1uSm2wJWxLVwSAH5wpg/wgODhhjcOxYTsAhhoBtOg6EYhtDHAiQ8GA/JOSbh+QbB18IERLAAoxVrWb1VdnVrrZPP+X+/XFmZmd2ZlZtu/Z9XbpGO6fdp8zMfV7nfb8/mzZtwrIs7rrrLu655x6effbZmst86EMf4rnnnuOHP/whsViMjRs3cuutt/KrX/0K8AD/LbfcQktLCy+88ALt7e285z3vwTAMPv/5zwNw5MgRbrnlFu69916eeeYZNm/ezPvf/35aW1vZsGEDAP/zP//D/fffz6te9Sps2+ZjH/sYb37zm9mzZ8/Zs7xnnNeXlMa63z5m8Prd7343ixcv5v3vfz9vectbql7Ye/bs4fvf/z7f/e53+cIXvjDq8PrMmTM4jlNRCLK5uZl9+6p0uIBsNks2O9SxHBgYGNU2zWhGM5pY9XT3cPTw0fNeTinF0cNH6e3ppb5halTkndGMZjSjqaxSt+yMpq8KRaovVq7r8sorr3DixAmuvvrqmoXgR4TXzgB6ZiuoLAoDwZDz0JX1CHcQqYaiKJQIYKkgff0JGiJZKrmmV9RBc055+bYySl9/hkjYQBc2SvrL4bTKIpwuXBnHi+rVKuJFHK0JYZ9BlwrdDzCQB+U+HK0e4QxCSX610gxwAVfg8+E5r00/YHlgW1oevDZ0RDIH/njRga0Cszhz5gw7duxg9uzZXHb5axBSeqtLdiHad3r/zryCqluA6G1DuFZ+X1wYOEEdkAsuRLMGUdHZXrHI/pPFCBS38TLEmQNeITsrVYxjUP4YKr4AMgMVsWOuAtc3vwiuAYTr3b8pR2G6CdDK8z6Ly2aTDPfQSlPiZrzjVQ0cGypVdEXXypMmGIDkYBGMDldpPEq1YoqQL7iYStR0JeuG7a2livu7uB1DjpgXLfw6Mlv74Y00tZrFGgvSAvqI4FAE9RGd1ygw5sdQaZucHoWchZH27rntQAR/PH+0/RKJjcEZ7Dl1DEYWE+o+jHCSZePHFYJEbDHx3r15OG2gHBc3aZONNJGLziLW90plOw0Ncoro4GFcNCzlA8fBcFOgCVTWQSsp/CjTvZDuRelBUmYcgcCpX4JInkHms6yVGUYZQeSA90CKVP7Bl2ZixxeD1JGDlaMS3EA9IpdAy0fsKM3ECc/x8uftDDLbj8j0lS0j0z04vgi5V30AzHPPVC7A6+HnUEpZLFC4dOnSYgHD7u5ujh07hpSyCLLr6+sxa1zr46Gxjg05H2maVoxdAUin0/T09PDUU0/x3HPPoZSisbGRZ555hje96U0V0bV79+7l+eef58UXX2TNmjUAfO1rX+Mtb3kLX/rSl5g9e3bFNvv7+/n2t7/Ns88+y+/93u8B8N3vfpcVK1YUTaQ/+clP2LNnDz/96U9pbm5m1apVfOYzn+EjH/kIn/zkJzFNk6effppFixbx5S9/GYAVK1bwy1/+kq9+9atFeP3888+Xbfsf//EfmTVrFi+99BKve93rRj44M/D6ktJY99vHDF7v2bOHv/u7v+Phhx/mXe96F5dddhmzZ8/G7/fT29vLvn37SCQSvP3tb+cnP/kJV1111Vg15bz02GOP8alPfWqimzGjGc1ojJRMVinecx5KJBIz8HpGM5rmUkKixqjDOlbrnY767ne/O9FNmNEUUTabZfv27ViWxbp160Z0g9WC18I6jp56AUEe3CI8iIxRzLcWwyoeKDdLImExK2YXiziCRDgDgPRAlePFdwhAuAPURyDnmijNBGHmoXhfEW56sLrbc1mrVHFbrohgE8JK9hD0DWsHJkoG0Jx20ECFI7gi6kHrnA05UEh8fnCtfOSDUuCPo5RAOFnQlOco9cfA8QD0qT6Ll9u2sWLFCubOnVt+wEJNqKVvRC19I1gZz4ndvgM6dg0VX0TSbzQSHzjqHYMSkKeii1G+MKLvaOVxlQYq2IDs2Jmf30DVLUBJE5I9uGkdjg3lCCtAWPkh9oaBRHnQfpiUkEg7VTEUXJpaEV4LWRkp53P6ionUogYvE37vtloZBmBXTrezKCFGHoUe8Hnz1ojsMESGLIwIl6WpjQivtYCOmxw5DkKO4IoGkJHa0FIBWsBARn2otI2lB9FSiXwWusD1h8gnZIChESCLCgrSrUvJmPVEew6gVK7M4esKjUy4lbq+Pd71LSVuxgbLxYlEyEZaiPSXx3MITYLfc9bH+l4hE5gF6TS6nULTbHAUynLQCzEpOJgiBbqXLOOmbYQCx5VoJdeE64uBZhDKF2QsXBhusBE32IRQNrKn0sWtfFFk4jQyO5CfvwHlrwMnC46NzA0ickMxEcLJofW34URakek+lBHArV8KTg45cAqhbJzGy8i+6k/JP8U6ZxUeFp7NuVxawNB13WIBw7a2Nvbs2UM0Gi1mPkej0XF1ZY93bMj5KBAIMGfOHL7zne+QzWa577772LdvH1/5yld4z3vew6pVq7j55pvZuHEjra2tbNmyhXg8XgTXADfddBNSSn7zm9/w9re/vWIbL730EpZlcdNNNxXfW758OfPnz2fLli2sXbuWLVu2cNVVV5U9yN2wYQP33Xcfu3fv5tprr2XLli1l6yjM88EPfrDm/vX3e9/vhfiZkTSW/enx0FRu+0RorPvtYwavDcPgz//8z/nzP/9zfve73/HLX/6SY8eOkU6nueaaa/jQhz7EjTfeeE4X/YWqsbERTdMqsn9Onz5NS0tL1WX++q//mgcffLD498DAAPPmjZwdNaMZzWjq6KzDm86iS7Za9IxmdAlJKYlSYwSvx2i9M5rRpare3l62b99OfX09q1evRq9SUK9UFfBaKWRmJ1ruZUrRi0CBm0DJKJrbhRIhXBkCZSHcXizbwLJd6iN2fv6heBFX1gMKhIESlMWL9CZ8xENJhKsA732FhisbQPgQTk+ZS9eb7sNRYNKB6fdgtavFQLng2giRQ7p9JW13EaoPV0WRVt7lqZtACuUKhO6iXM2DxypfgE/Loew0mK2Q6gXgwKmBYrbriDL8qNmrULNXeVC87xiyfScMthM78bsqJ8EEJ4vs8CBfQkbAHyOoOYhcCsxAGQAUjgW9x8BfB5qBFlaoy6/B7e+D020gA4ic12aRz6xWFf5qsHQfgSqATQR0GPBiSTRRCa81XDANyFk1ndea6Z21WuBYKBDBACKbqTodQMsXQ6RG7IeORVaKEfOizwavRUAfcTqAFhohb1qBHvcjfBoq6+AKDZl36rtSh4API5pvf9BAQ2E1NpPyzcKWPuJ9eyvW6UoDpZvU9+fhtK1wsxYoUOEg2VAz4XxcDHijNYRfR+kuCA1/upNEbBEgCPYeRkpQloNyFD7Ng8X+tFdsER3cjIOyHIQQuLZClhxvx9WQykELFwC9i5ISlczhzl2JzA1WdU4jNLSB44hcAqX5cCJzQeqI5BmUGURm+hHW0MMomeqGVDdOdA4yl8ANNEC4BZE6g8w7rJ3YPGTiNMLJIew0pHu8cyANrAVvwFr5NqjykOZsKo0NOVdJKYnH48TjcZYsWUI2my26sk+c8NziBZBdX1+Pz+c773adjyaT83ok+Xw+mpubaWpq4hvf+AadnZ1s2rSJ559/vngeOjo6KtzYuq5TX19PR0dH1fV2dHRgmibxeLzs/ebm5uIyHR0dVRMICtNGmmdgYIB0Ok0gECib5rouH/zgB3n1q1/NlVdeedb9d5WBq87/Gp0smsptn44aM3hdqjVr1pQ9SRovmabJ6tWr2bx5M29729sA7wO3efNmNm7cWHUZn8835l+2M5rRjCZO9Q31LFy8kGNHjp3XMGUhBAsWLaCu/tzy5GY0oxnNaEajq3/913/lX/7lX2hrayOXy5VN27p16wS1akYXqwuNDVFK0dbWxiuvvMJll13G/PnzzwnGlMFrN4ue/iXC7kTJOpQwEE4CQQpXhBEopOsBI6GSXlwB0J/yo5RLKBRDMVgeL6LNQjhdZW5iJQIoEUGhEwuequK+9dy6spCtLaMo4fcKOCqF62Qw5BAAF+S8eBGtEUEKJcIoGUG4CYRKoRQoJ4JMD+XpCpm/7XNBiBzK9SMMn5fIofkQwkY4WVxdYqUGEPi5ft1r8fvPz9WJEFC3ELduIQC/s5ZyWSRDPHUU0bnXA9B2GlGIVQDC7iCkBlHRVjB8KDOEql+M6D+FcDzYq2JzvczsTB5S04kUoObNwvbNRRx4CQCp4xmfqzwo1MNRCg8MSqUFjOIZ1EQOqlyOwm+gclbNPGnNcD14PVKxxJAfYWdrTtd1B1uKER2l0pA1ndmQL7g4ApuWmkSeBU5rDQHQJMpyyx7oOLoPza+hR4Y2oBCkg61Yyg9SEkserFinUC66ShMdOIwSnqtZ2S7CELj+IJa/jtDgUKFOoUuEbqJyDq7UEMplIL4UIzeIP3kaIUDlo08MPQU2RbitBDiJHDgKYWr54J4h2Y6GpjlIvy+/v4p0cBYinUEJgc8dqDi+wnVRUkDPUaTK4QQbSboGBjb+zBnc6Bxk6gwin6cunGwxy9qJzUfYWdzIbC/+Y7C9mGXtxBciB04gXBstN3RdusEGnHArMjtYteioM2cN1pW3XXCkgeu63gOAi3BK+3w+WltbaW1tRSlVdGWfPHmSvXv3Eg6Hi1Ea0Wh01F3Sk9l5XdAnPvEJvvrVrxb//ru/+7uy6d///vfZu7fyYc5k1v3338/LL7/ML3/5y3OafyzNIOOhqdz2yaDR7rePC7yeSD344IPceeedrFmzhuuvv57HH3+cZDLJXXfdNdFNm9GMLkyTo07GlJUQgrvvu5tHH3r0vJd9/5+9f9IUKpmamj7HbvrsyYyqSaFVde2N1rpndP568skn+fjHP8573/te/v3f/5277rqLQ4cO8eKLL3L//fdPdPNmNM6ybZvdu3fT09Nzbs7gEum6juM4CKcHPfm/iHyGtXB7i/M4egtCKZTKeAbq/PsK6B00qQtn8gC6pyRexAQhkU4Vp5xSCJFBugM4CDJOGNP0I5wBlAwgVBrp9hdnF+4AggEc2Yhj9ZNIQygUxZQJBC4KUNospNNZ0XZXxLx1Wl7bihC9CF0lQtq4FmBoiHx8CMq7LUxmkwSxkdG5yPMF11XkGGESTSuIzr7FiyM5cxBxahv28ZfwWUO1hdyGJcXMbJHw9ksJDRWbhxuIIwc7ELnK6DdXb0Ic2l78WytEdriVDmrpD4JbCa9FUEfl+3fSzVX9kZd+A2egeiY2gK5b5KSGHOErXgQMRKI2DDFEBqdWpnahHT69pjMbQAQ1GKkeqavQG/ygBCoPMQuyfWEM00YLDyECW/pJBVpRqRy64eDLlV/fAoXmJJHSwp/swnElpDIgBNKvYetBXD1AMOm5lYXIO93xCiY60o9thElE/QQSHWj57HI3YyM0ge5m0ZPtFPyfDhr0e9Ev1eJNHEei+Yfc5Y70kY7MRinw9Z5ElxaixLErhCCQ6iRHCF3lt530HmAIn4YwNJTPh3Az6Crvzk+doZConoksQJcCNzoHkez0gHOhLXWLkH1tHqxOeiPBC65s1wyjDZxEuJURM8pfh96524ta0Uyc8FzQDESqG2fOdVgrz70oWjWNdrFDIQSxWIxYLMbixYvJ5XL09PTQ09PDrl27cF23zJV93g/EqmgqOK8feOAB7rjjDj7+8Y+zbNmyqn2VxYsX09LSQmdnZ9n7tm3T09NTMy2gpaWFXC5HX19fmfu6NGGgpaWF3/72t2XLFRIJSuepllIQjUYrXNcbN27kP//zP/nf//3fyhipGlLeI+BzmncySs3c8V2wxqLfPu3h9Tvf+U66urp49NFH6ejoYNWqVTz//PM1i7ici1TKRgX0oR/7wosmUPbFF5yZCOVSDiquilWZp4IKJp1s0ibXn8Xtz6ASCUgl0KIJfEaSkB4lHNCJxQKc7hjEdafO+ZFSlPU9C64kPWwidImyKzvlk0KFQ5y/lgruBT1fId3OnwOFwHY1dDlCD3uM9Ed3/BGPffIxMulMccjWSJJS4g/4ece73jEOrSuX5eaHvw67dF3Ha7cqHM9RKHY1lpIBHenzroXSpgrBlCPBhqkRjfoJ+3SChoMhkshcApVKogZSOH1ZsgM5rHx+5iQ/NRVybIWVLQwpneDGXIAKN2SlN+RKKVQqf4M4FXdqRnzjG9/gm9/8Jn/8x3/MP/7jP/LQQw+xePFiHn30UXp6eia6eTMaRyWTSbZt24ZhGKxfv/68R0xKKXEcG5k7zHDKV4DCmj0E6JTw4coo2WyGVCpNQ7TcPSRQoHIgHIQziBIhVEm8iJJ1nmvb9UCtJhUag+AM4spZQBYlYyg3XYwXUYAjG9HdM2g61EcArHy8SCNKmEin8rpXIoTARrodYIIyZ+GKMNgWMpPxMrD1vOvWVQjDBVdH+SLYtsAAAiEdrcfCDc2qWP+FSAgx1NfSDHJ1S9h+bBCrYQFrlrXi730FBjuQbb8uOlKHdshFGQG0jl3en8EGVLABrDQMtOPqs+Hwy0OzK9BVGoBcOk2Fv9g0ixnFpZKahEAAbIdat0IF4Cpq3D1LIXDDEXRZ+0df+uSI4FkKt9hXqjlPyDiLM1sHv3cshv/c5UIN+PREsQihclyyZgM5LYJIJDCDDprdX7aM7mYw3UGkaaFbKRxLIjIZhKkhfBpZGUIqFyPtZUBr0oV85IabsrB9ASxfHSiFLzt0zbopC2Fq+NxBfP3ede8KDcv1IQf7EYZWzBEvlaMMjLCB0CRKKbJ6jGy4CSM7gGMECPUfQ5Q4kjU3S7j/CInoQgxp4SgdlUh6hS19GkIIErFFhPrz2esSCHntV0rhGn4E+fqnsrzL2mc0ExtsKxtl4QSbwB/H1XT0rv0VEUDCyYI0MDq9zHY32Ijyx4uubLd+EVr3wZL5c2j9nos7t/yt2MveXOWsn5+UUmPqWjZNk5aWFlpaWlBKMTg4SE9PD+3t7ezfv59gMFgE2fF4/ILa4jjOWSOiJlqNjY00Njai6zoLFy5k+fLlVedbt24dfX19vPTSS6xevRqAn/3sZ7iuyw033FB1mdWrV2MYBps3b+a2224DYP/+/bS1tbFu3briej/3uc/R2dlZjCXZtGkT0WiUlStXFuf5r//6r7J1b9q0qbgO8K6XBx54gP/v//v/+PnPf86iRYvO+Ri4SuJOYffyVG77RGss+u2T+xM/Stq4cWPNmJDzkYz5cLvSqL4srgBZ7/ee1i6NM/jiaa/jo4ag0lRQIKaTHrTJpV362rPEW31TBmAPDkI8Brm0Q+e+foQUxAQYQnpPgJsFKiJQtKAU2I7L4YNnJj3Adl2FUgohBLqhYVteR94eyOLmHKSpEVpSR/JQ76QE2G7Gxk7kIGySGczij/hIJrKEwj4GkzkImSRzNiFTJ2EFCRupcQfYsXiMbz/7bf7k1j9BSjkiwJbSu56+8/9+h1h8bCvoDlfOMUjbnjuhO+0NaO3u91whfX3ezdlgt5eflzuTHte2nY9kQCe02HPF2ckcbjqfDypAN7T8ja2aEpDXMDWWX97E5fOiXN5gMjt4nHD6FTh1CPXKIbK7TtO7s4vOVwZxbYVlKVKps693ssixFb0n0ziWlwHpC02tboLUJUJ6EQT+RZ4vSimF25Hy4LUAGa1daKqgmczryae2tjbWr18PeMWQBgc92PHud7+btWvX8tRTT01k82Z0ETqfEU2nT59m165dzJ07l8suu+yCoIemadi2jRNYg+NfjXB6kPYJhNUBOEU3c7F9Kks2049ybeojysuzFhrCGUSQyRdcHCwWVyyNF3G0ZgQOSkTB6S/Gi7gK0JsqtuXFi0SxXBfd7qqIf1AigFAppOsVgVQyghIBUBlQOkKVR5gIcgjVg4uX2+0tk1+poxD+HK6tkbZt3KSFJnQMXQAKAqMDr6WUxQfsiUSCl156iWg0ynXXXYeu66hZi73mXP0ORMfLiI6diI6XPed0tBl55pWh/Ul1I1LdKD2Ais9Dugq1+ApURxukBkH3Yzhe0bv04EAlvB4BdqlAALK5mtM1v8QmH0tSS+EQQqvdmdF0hXMRedMAWsSsiMIoKBNtIaj3IX2699A2bZMJz8bN2ijHxR+00Nyh9QtN4nd6cf0BzGAG2wzjJPDc73mjVs6Io1tJdDvfzzQAw/sddQay2A1NYPrQcklkCah1khbSrxGwewn0eyMDsv56RDKFTPajBY2K7G2pHGwMZMS7H1U5h1ykEcuMEEi0k4rOI9x3GFHykNpn9+Pr62cwtgRfphvH1hG5FNKvFyNcBuNLvOWEQhcW5AtOKtsll1EQwytcKsrPnZuw0CJ5M44hUEYQJ+wZ4AaTOeK5kwyXluqiNyeosztxNR9upBWERCS7ELlB3IalZXBaps5A6oz3wKphGcLJ4dQvQSTPILOFwqeC3NW34yx4Ta3L4rzkDnPcj6WEEESjUaLRKAsXLsSyLHp7e+nu7mbPnj04jkNdXV3RmT3c7VtLo+0eH0slEokRayatWLGCm2++mQ984AM8/fTTWJbFxo0buf3225k9ezYAJ0+e5I1vfCPf+973uP7664nFYtx99908+OCD1NfXE41GeeCBB1i3bh1r164F4M1vfjMrV67k3e9+N1/84hfp6Ojg4Ycf5v777y8+9L333nt56qmneOihh3jf+97Hz372M/7lX/6F5557rti++++/n2effZZ///d/JxKJFPOyY7HYWc/XWI5kHA9N5bZPtMai3z617konWDLm83LnzmRQvVlcPIDtXxhD2S6JbV3FoWRTBWCbfo262X56T2XIppwiwJ4KyuXg5EnFnDmCbNLh9J4+AGJ4/SoBxJuBCMDQkJupALAty8EwNKQcAtjKViQO9RJeUofm1yc1wE4e6SO0KE7XsX6aFsY4ebKfOXNinBQwXxO0AfNjfkLGxAHsG990I9//t+9z97vuJp3yOuSl7uVCp84f8POd//c7vOGmN4xr+3KOQcr2A4KedI7OVI7egSydvWl6e1N0dSUZ7E7R154g150mc6pyGOxkUAFcS11iJ3MkD/cB4K/zl4HrwkOayawCuF65qI7LG3zMCR0nnN6fB9cHye7ooHd7J6f3D+JYLpYNJ05WHbk8KaVp0HsyjZ3zwHX9HD/aCA6xySapS2TeieVaLkZDYAhcJy0PXLeEiu65GU0ttbS00NPTw4IFC5g/fz6//vWvueaaazhy5MikH3kyo4uXUooDBw5w7NgxrrrqqppDqc9Fuq6TzeZzh4VA6Q04egP4rwE3ibROejDbPo3ApT/lI+TLoRvedSbyGdgKcLRWD07LALhWSbyIRGn1aM7QcOxCvMhgIoema4RFV+V+YuDavfhkDldIXFnngS9nACXDCLcfwVDMgHAHEQx6OdtqAKXFUcpFuH1eu5REWX5kdij7ungvLiRCOCT6B1ASQoEwIlMP+QJVKth0wce4VAWTQFdXFzt27GDBggUsXbq0Ep6ZIdT8G1Dzb/AKUfYcRp7aDnYOUVIgTwUbvPX2DhXwUzEBc5ZhqwjaQS9HM6RXgQ4jOZYD+oj3B9JQOIEwcqRYj4APTdY2E0hpo0bIqwaQYbNoYhmudN1cQlo30tC8POiURSbYjN7fTbZuNkG9F5m/vRdCIIIGQbeLRMNCfNk+Mv4WZMcBpCmKYDfja8Kf7kS6NrqdAj+AgbJdnEQWp9nwCmYOk5vIISMmIasLLHA0P4lQC2bPKbTkIDJqVuyDL9NDDj9axARX4SYtMvVz0Mjiy/YzGF9KuPdgcTlhaviyvfiyvQzUXYZmp8mpIEZuwItPyWswvpRIXx4I5+G6chVuymKw+XJ82f4yd3RBKm1jRkzM/iMoIGPWoSUTaHYKbOW1s0TCSiF7j+DWLyWWO0XW34gejEMugUx4QM+pW0xdr1dsVDpZ6DvqbQuBVbcMDXAis73sawqjUSVu3UL07gPlxzjYiArWYy94Lc7s6yraf6GaSPBrGAazZs1i1qxZKKVIJpN0d3fT2dnJgQMHCAQCRZAdj8drRoNMhdiQglKpFJFIZMR5nnnmGTZu3Mgb3/hGpJTcdtttPPnkk8XplmWxf/9+UiWOmK9+9avFebPZLBs2bOAb3/hGcbqmafznf/4n9913H+vWrSMUCnHnnXfy6U9/ujjPokWLeO655/jQhz7EE088wdy5c/mHf/gHNmzYUJynkNX9hje8oazN3/3ud3nve9874n7NZF5fuhqLfvvMHdx5SsY9F+RwgB1YWkf/bzvQDG3KAWxfsBJg5z0Xk16Z7DQF2KoSYGt+DSfjTA2A7aohgH20HGC3AfObw5MGYG87sI0fPvtD/uEb/8DRw0eL0xYsWsD7/+z9/NEdf0Q0Fq29kjHQcHDdkfTAdUdPir6+NJ2nEwx2p+g9OUiuO036xMBZ1zkRqgquXYW/zs+iNy2e/uD6hMKujDKclNI0mDObMnCtm1OnwzYcXCulqoLrkYpUlWosM/pm8vMuTL/3e7/Hf/zHf3Dttddy11138aEPfYh//dd/5Xe/+x233npx+Z8zmtzK5XLs2LGDTCbDunXrRnSwnYvKCjYOlwzh+i7D9V1GX28XJw6/yPwW0HS84ol5KTSUFkdzSqBqPl5EKYVQNtI5U7ZqgUKhCPpyGJpdEi+SQ7h9KK0R7O5i7IQULrjdxSgTVBal1Q+LF9FQWt1Q9nWhuCESV85CuSCdU8N20usz2gg0QLkukYYI2BLlC4OS3n1AYHTgNcCZM2fo6enhyiuvpLW19ewLCAkNS3EblsJV/z9IdiHadyK6DyO69iGy5f0egcK2BU7by8WbWzs5UOmZG+HrV5oSN6dT6w5ICoHdPBvorTodQPOBNjz6ZNg61AgjmtL18wjN6vb6R0kLlbGwjQh6eoDk7OVE1Elkfq+EqaGZGiH6GVi2As3JkJbzCXXuLwO7yeBsQgPHECjMbB8ENO/3MWXh5mxkYxZZJXfZTdvImI9AtssryhhqxTZCBM4cRqQzFWBXczKEB46Sw4eMmqisg7JcrPpZmFYf4EHmaN9BQIAmECFJMNuJAvrql6O5NjY+dJUpAmwFJOJLifbmHfgS8One+nMOidbLisUayyQAVxEb9EByzhdHJFMoKTFUCpW2kSX7IAT4c70oHVRWIfyaB+hnxVGplPeZEBpufD5ajwfKfZkzkPE+564ZxY3NRdhplB5E2EOQ0UUjadQR6R2C067mx4m0IKSGkhL9TDm4BhDZAXJX3Y47a0Xl/l2EJotrWQhBOBwmHA6zYMECbNumt7eXnp4e9u/fTy6XIx6PFws/BgKB4nUxFQo2FpRMJgkGgyPOU19fz7PPPltz+sKFCyuAn9/v5+tf/zpf//rXay63YMGCiliQ4XrDG97Atm3bak6/GIOAQk7xzOup2/aJ1lj028cNXm/evJnNmzfT2dlZMUT/O9/5zng1Y1RUC2ArV+FYzrQA2K2t0N4+A7AnVMMA9uI3LeHwpkNTHmDPn19H2+nEpAHYsXiM9//Z+7n7vrvp7ektDu2qq6+bkOKMZwPXpzsGpwW41n36DLieJCqAa59PTBtwjeCCwfWMJqe++c1vFvuP999/Pw0NDbzwwgv84R/+IX/6p386wa2b0Vipv7+fbdu2EYvFWLdu3ahknHqZ17V/e5RSHD9+nP3793PZZVcQmT0fCxDOmbwj+wzCTSGd7rLlhMqilI1USVBOZbyI1oRwujG0fE2BfLyIAhwxi1RiANcxiIZdZN5drdBRMlo1XsSVXpSZdMqLbYEXJyJUP5IsBHSUmIdSJonudkKmF43RNzBAc0gQCQaQWg435wfTD65ACQ0C9Rd6iItyXZfBwUFyuVxxqPsFKdSEWvpG1NI3gp1FnN6TjxfZhcj0kzPnIY7sQy+5czGdygiQXC5DrUHuus/FzupApcu4IBELg1sbXpuahVAutSi5W1+P2ZJFZWxUysa13cKzBJLzVhK3j1HIitEiJkRMNFwGFq5BYJPJziKQ6hgCu0qRCs4l2lcCPkvArmu7BOio7jp2FXo8APYAOV+cbKAB4ViE+ttwU7kyOC1QBJLtXr0a5Rlq3EQOJUCEg0hl4yJJxhYS6T8MCC+v2g8+qw/LCJOMzEe307hKIEviOVwEqdhC4j37ChtDOQo3Y4OryMxaMOSqLpUhwXaIJo7iSJNkeC6u1An2HEYK14PT4aF9MLN9oHuRPSplgxQ4iZznls9HvThCR1kKPb+cMDQK2W+u0nCbliOTnRVNUZoP5Y+id+3x/kbgRlpRZgisNAJFZKD8IZJ0Mjh9J8nFmwjKBM7sRaCFINGP7DsJeoDsDffh1p17vvC5aqwzry9Uuq7T1NREU1OTd22nUnR3d9Pd3c2hQ4cwTbMIsh3HmRLO64K7/GzO6+kqF4k7hQHwVG77RGss+u3jAq8/9alP8elPf5o1a9bQ2to6IUBotFUNYAPTBmCHQoLWVjUDsCdaJQDbH/dPC4Dd1tY76QA2eE//6xvqqW+4+Ju1C1VVcD1YDq4TPdMDXKfOpNAjZ88enmhdSuDashWtCwLTAlxHl9VdFLgeywIzM8VfLkxSyrKb7dtvv53bb799Als0o9FStfsCpRQnTpxg3759LF26lIULF47a/YOu6zXhteM47Nmzh66uLlavXk19/VCfQOlNOHrejewOevEi1kmE04nA9aI7nK4iKByKFxE4WgsCFyXD4AwUC+kpTBwC6KqTaIDi/K6sQwkfQllItxySAyjhR7o9CJVDoeNqMSAfL6JFEU53WaE4oRKgIOdIoniu7UgsCgzm40MsL+PK0FAuCL8H3i9G2WyWbdu2Yds28+bNu3BwPVy6DzXnWtSca0Epeg7voPfFnzA70oo/H8XgSrPM+VqQk6sd6aFpDpg+RoLXekBAsvo0BTjNszDpJyuj6AO9yEwKHBekRM5rRM+lAIEIGBAw0ICcGSMZnI3hpnEGDTQ1tH3lKlKxhcT69g295yjcjEX+546QqMxdRpdgu+h1fhypkQjPRwkNX7oTIzOISttow8Cume3DkQaOLb3ik4O5YlFGAEeaZEIthAbbAM0Du4BSLonoQmw9hD9V+SDFEQY5X5x4TwHseq5uZbsITZCtn13hnBaaBB+onEMg3U462IxlRtFzCQLJdnBclOUg84UVNTdHaNCLxnEFqJTl1aFKWRD0FbO4XSVwMDHKBm8osv56GEyQq5tD2K3i4gYQAr0rX2TRF2PQ9eMzNEw3DbqJNnBiaFYUYrAdZYZR9Q1IsrjxK1BZC9lzAmGlUGYEEY8Ryhdy1XPdQDdo4DY1kFn8DtQYgGsY38zrC5UQglAoRCgUYv78+TiOU3RlHzhwgHQ6jW3b5HI56uvrCYVCk3afksnkRY8YmqqaiQ25dDUW/fZxgddPP/00//iP/8i73/3u8djcuGk4wJ71+4uKRRzTB3uLGdihKxsIXdlY/EJt//6eiWz2iBoOsK+4WhuxiOMvfpwY5xbW1oUA7Lpjh5n10CM895nHJ6LJ56ZhAHv5bSuHijjmHHqOD4Bfp+7aZurnxTj4b/vOssJxVg2AXYgQmdsY8l7DPiJ+g84+g795+Oc8+Y3XTnTLx1U5xyCR8yOloCeVoyOVo2cgw+keL+N6KkWFRJc3olyF4deZtbQOeV1rRXHGqQKur2k1WTINwPVrf7+y01wozliICpkq4Lr1T1aiHJeBLe3k2pMgBfHXzMFsDl1UVMiMJp927tzJlVdeiZSSnTt3jjjv1VdfPU6tmtFYqxQgX3fddTQ0NIzq+mvFhqTTabZt24YQgvXr1+P3+2uvREZwfctxfcu92A/rNNJuQ7gGqCHHr8KPkj40p6P4nq100lmTYDCMaw9gyP6yVXvxIgLpdCOwqsSLNCGcM0OQHBvhFOJFmkDlUFpjebyI0lFZQWNgyDXs9+dvAzUTyIJjI/wSlQMVvLhijQMDA2zdupW6ujpCodCYOSSPtbWx/1Any9ffjt7aipsZQBzbgTqxF7r/F3KZsvmDPg1qFFGWQuSBbnXA7UodMy5wA/Vk/Y34Th1E5l1ljhFABiRh6T2wCNILUSAehlAIJTVEpnLDylbYoSB1fXu9bQiJm7JQjkJoAoQoQtmChC7Bp4PtIvwa6cAsbF8MPdtPIN2Jsl2U5RZ/+zTXIjxwFADLCOPkQLoKN20j/Frx/tQywthGmIDbAebQ72bOjJEOtQCCSO8rDJej+dDsVHEbjtIhmQIpkJrAjtQRSpSAXQEioKNyjuf+tlMMxpYglE0g0YHmZovTZNBrRyB1mkAejFv4kKkBr6Cj7ZYVfcyZMbR0ogzMO5pBItSKK3UC3W0Y2lD8z9CJcNCljS/hZV+7KQscBaaGjATAspFqqHMns/3E6McWUUR9HGX4cWINiIEzyEHPme0G6hDRIJrtfea0/MMUFTNx/bPBVRi5ytx7AOlm+d3eI5gdbtFpXCiwNxqaLLEh5yNN02hsbKSxsRGALVu2EIvF6O3t5fDhwxiGQUNDA/X19dTX14/KKJ3RUiqVunTh9UzBxktKY91vH5dPdS6XK1aanG4aKQMbILGti/Q+70erFGBPZlXLwB4JYE8mnTfAvnEN7V/8DNISU8aBXVrEUTc16udF6Tk+gJNz6Tnej9DllHBgFzKwTwBzofgaCZl89LNvwnatCXFgT4QKjuvpAK5Di+uK4LpubgSpyQpwPZWiQqYDuK6m4eB6KkWFDAfXsdfMHnVwPZad7ZmO8Llr1apVdHR0MGvWLFatWoUQomr2ohBixBiIGU0dpVIptm/fjpTy7AD5AlUNXnd3d7N9+3aam5tZuXLl+YEdYaLMeTjmPBzlIpyuvCO7B+H2I91yOK1LG4XhxZAol6wbxTB8CGcQyKCGO7iL8SLCy77GRWkN4PQj8i5hhYmSQaRTDsMK8SJuJoXMtlE6AlqIPMTLF+7DsRBSoVwDFbhweN3R0cGuXbtYsmQJixYtYu/evRWRkRcr13XZu3cvHR0drFq1ivr6eu8eKxhHrXg9rHg93Hg3HN0Nr/wODrwEvafBru28dqSJ3uAjFbkK89Rh9EyyZJoPrTFIyO0GA0znFGpWkEywGe3USXKtCwinT1Su1DTAyiEy3rF2dR/0DoImQArQNILJodx0qVwIGrhZ2/u+w8uJlk6WQOIUUjnFaTJffDiQ7oS0B0yT4Xn4Th/1HoA4brEoI0DG34hUNoYf8HtwV9kuydg8LD2AzxogkBp6yDIkQSB12nNma36snIuWTiB8GspRqIhGIDUUpaEJG8Imbsb23Oi6n8HAEszMGXxZ77PgZmyEFEi/jrSTGP2HvPeFRoYwRqa76PguVSbQiJHuQ4t6IFcpRTrYgm1GUE4Of6bXc9CXSHOy6FYS6WTRZQ5LmWjJBEiBCOjYmEjlohXifASIPDR3sw40xmAghWuBsLKIfD54So/ii/qRdh/FGqo+cCNzcfV6ZKYT6VQWUxe4yGw3bqgVKpNtirr86us505eivb2d/fv3EwqFioUMY7HYRcHnqQivh0spRXNzM3V1dTiOQ39/P93d3Rw5coTdu3cTi8WKxyscDk8Yg3Ech1QqRSgUmpDtT7SUElPavazU5Odfk0lj3W8fF3j9/ve/n2effZZHHnlkPDY37jpfgD0VdKkB7MWHe6ZUhMhIAHsqRYiMBLATljFhESLjqbKokGkArqUupw24nq5RIVMZXANjDq5nNHl05MgRmpqaiv+f0fRUASp0dXWxc+dOWltbWb58+ZjBlVJ4rZTi6NGjHDx4kOXLlzNv3ryLW7mQKL0ZR2/2/nYGkPZJpHUC4XQBilQuQtSfh1oaaAyA4z3YcrVmDzyKMEINga+Cg7s0+9qLF4mjhB+hssgqWcxKBBD2GQzDxonU0ZeUBHw+zFwfqLwTuNi3lwhpgyNQsfMv1qiU4tChQxw5coSrr76a5mbvGHi//6PXJ7Usi+3bt5PJZFizZk3tuADdgKWrvH+8H7pOoE5uRx3dDqcPINyh/oiLht7ow6elIH0E6gQ5cy5uMkfOiBK0T6Nr5XEiQoCSOkZUx8ycwHUhFZ2L2deBNLx4D912KO0cSDsLERM3ZeVv3iHZuJhAsgM978x1U5YX16F7hTMLec+ONOmru5zIsW0IX+UtfCo0B1/mDHpIAzSU6xVlTDUvQwlBINWBPgzeC10iXJtw8gSakyUVnoPRexrNySD9Om7KQtPSaI4H3zUng6bhwemUdzyyvgZsI4w/1VFM+nZTFsKnITRJMDUE5zOBRlQqi2l3I6r8RmdCzfgTp5EFOJ1zSDYuQSgHXIUv243G0PEU+f1KSYmZ6UVJHcs2kdkE0q8jNEkqPBsz0+vtuwCDHOSd2U4WVH2UXKgBrSOBlCVZ3BkbOSuKyGURfg38oGQc19+E6+iY6RPolDv7AWRuAPRA8cFSNSkjBL4g1BjArKRBOD6LcNwr1GdZFj09PXR3d/Pyyy/jum4RzF6IK3uyZl6fj0oBvKZpRcc1eKNoCsfr2LFjxekFZ7ZhjF//MJn0HoJdqpnXMwUbLy2Ndb99XOB1JpPhm9/8Jj/96U+5+uqrK74wvvKVr4xHM8ZU5wOwp4ouKYCd13QA2EyxDOyaANtvTGgG9nioIuN6GoBrO5nzokJmwPWk1FQH11KX4wKuxzKjbyo7UMZbCxYsKP7/2LFjrF+/vmIosG3bvPDCC2XzzmhqSSnFwYMHOXLkCCtXrmTOnDljur0CvLZtm5dffpne3l5e9apXEY/Hx2BjUVwtiutbASpLdvAoicTLmFGBoQ/1N5UIgtDQSoovKhFAyTBKgXQTFQ5uD3JrSKcLgVMlXmQWwu4s5mtrUhGPOCg3hRJ1yLyzWBT6WLpBIT6E83ReO47Drl276O/vZ+3atWWg5mwFMs9HyWSSrVu3EggEWL16NaZpnrujsmkuNM3FXfUHkE0i/ucraPYgamAQ3XTLwCWAmesja4QJi07QICNjuIYPX7YXDYucbXrANm8QlhqEkifAgGRgNr7B0xAOQToD2aGoCjeRQwQNhBToQKT/MEpIUqHZ5PQw0fTusiiMglKRuUR79yMjHqh0MzbKcsk2z8fRA4QG25Bq6DgLKTwHsYDQYBuWL046PIdg52Gk7iCkwE3k8Iuu4nLBxEnvRsnQcQayIIQXkZLqLMviLt2HcMKLNbGMkOdE7zlNwBgoc30XZBlhwqIbETZRjoubsUm1LMOX6SIbaCKYOIGkZB9MjfDAURLRhfiznWQDTTiDPZjZ/qIzOxFdSDBxEunm26cDuolyFXYG7NZ6JDZ6ohzcu2kbbXYcXbPwuR2opjAZ3yz006cQiUG01hhCL3d/CzeHljqJqluGnh2h6KsRABVHpKvHgigjBCMAVGVGy/42DIPm5maam5tRSjE4OEh3dzenTp1i3759hMPhIsiORqNnBdNTIfP6bHJdt2YcUSAQYM6cOcyZMwfXdYuu7GPHjrFnzx4ikUjxeEUikTE9FgV4fanGhoxlDZnx0IW2/etf/zp/+7d/S0dHB9dccw1f+9rXuP7662vO/8Mf/pBHHnmEo0ePsmzZMr7whS/wlre8pThdKcUnPvEJvvWtb9HX18erX/1q/u7v/o5ly5YV5+np6eHee+8FYP78+dx222088cQTZdfezp07uf/++3nxxRdpamrigQce4KGHHrqgfaymse63jwu83rlzJ6tWrQLg5ZdfLps21b84S3WuAFtqckoWcZwB2JNEZwHYnfu7p1wRx2oAe74mJryI41iqWnHG6QCuk4f7qmZcTxlwvbyJlQtnwPVkVKE444zj+tLUjTfeSHt7O7NmlUO1/v5+brzxxpnYkCmsAoQZDj3HSpqmYds2v/71rzEMg/Xr149qnmwtdXb1s3PncerrF3HwdJa1axYhrZPg9CGdHoQqz0QWKo0inC/YKHC1BgpFGSGL0maVObGH4kUkrmwinUqSswziIRcpvM9HNgcypzCUF3GhlIaQeein6UAWYedQwXN3XmcyGbZu3Yqmaaxbtw7TLK9pIaXEsmq7UM9VhWiX1tZWli5dipTywu8jfSFUYyv6sqU4u4+S2XsaQj50v4PpJlBAIr6MSN8Br8KgAL/bD1nvz8HwQnz9HWT9cfypoQcECrCzkhCnvLvsvvwDB78f/D5sS6C5vRX3UUK5OEaQeN8rEDBQOQc353hVlYN+krEFRPMO7IKkXwc/OGYYf7KdZHQBQimCvUeQeabnDOYIcQyBwpfpxpfpBtNzhTv9WYQmcTQ/0i6vQukM5pAR78FAMHkSVxokw/NxNRPtzEkCIVVx7A0rSUZIAjIJcii722pqxZ/pZiC2lEj/oaE4HE0iQpLw4FEG40vRcwmS0UX4+46jq3Rx/YOxpYTzy+mDbfnzp6GyNo4rEXWAqrzXUVkHfU6cmNUGfsiF56IGUmBZ6P29yDnxMsAuhCCQ64I6A0cFKsB1+c6epW6LbqKEgBrwGsMPRu1rV5m1i5sKIYhGo0SjURYtWoRlWXR3d9Pd3c2uXbtQShVdyLVc2dMhNsRxnHPaBykldXV11NV5PCabzdLd3U1PTw/Hjx9HCFHmyh7+/XWxSqVSmKY5rm7vyaWpnXnNBbT9n//5n3nwwQd5+umnueGGG3j88cfZsGED+/fvr+jDArzwwgv88R//MY899hh/8Ad/wLPPPsvb3vY2tm7dypVXXgnAF7/4RZ588kn+6Z/+iUWLFvHII4+wYcMG9uzZU4xXu+OOOzh58mSxDRs3buSee+7h2WefBbxaFG9+85u56aabePrpp9m1axfve9/7iMfj3HPPPRd6gGpqLPrt4wKv//u//3s8NjMpdC4AW+afps8A7LHXpQiwE4d6CS+pm1oAe0GMk5QD7DZgfsw/LQF2NXDdO5CdFuAaV82A60mo6QKulVLjUpxxLIc5zgxBvDApVQlLwANal2qW5HRRU1MTr371q8esqN9w9fX1oZSioaGByy+/fMwhTmmcxlVXXYUQgkOHDqH0Fhzd63s6Tj/SPpGPF+n2ltMayzKsi++jo7RmQOGKSLEoozfNjxIGmttF2Af4yMPsOpTwkUu0ETFKQKXSoZB9XejXCwHmuT1E6OvrY9u2bTQ1NdXMCq+VeXk+On78OHv37uWyyy5jzpw5CCEu3gCl5YsVSoktA+RyURLNVzC4/Hpaf/cDDE2iEEXYCuAiyWkRIomjHtNIZ3BdQaJ+EYHTh0nNWkx04HDltrIZ8JnoyX7vtytpg1IQMEHTSMUWFONBwHMca6bmuWyjC9CcHIOxpZiZrmJutFIKJ+UQwVvO6Pe2q6QX26EsB+HXy9rvLZd3Hce8e1Zhp4q50XpuADnQi2/Y6ZeuRXCwjUR8KUE9jco6uDnXy+4O+hC4JOJLvX0QAKKYGy0z3fTXLUe6NsnoPIIDx5H5NimlGIwvGwLz+cxt5SjcjIXSNALGyYp98JYVGPPiGPTgNNWRNGehLJfA6YOITBZtXn3Z/KY9AEGvba4IVnWGD808cl9CGJDFh48qxR8BdN178FBLuonURogVGea8HkmGYdDS0kJLS8s5u7KnOrxWSqGUuqDfDJ/Px+zZs5k9ezau6xaP1/Hjx8tc2fX19efkYj+bEolE7WijS0BjOZJxPHQhbf/KV77CBz7wAe666y4Ann76aZ577jm+853v8NGPfrRi/ieeeIKbb76Zv/qrvwLgM5/5DJs2beKpp57i6aefRinF448/zsMPP8xb3/pWAL73ve/R3NzMj370I26//Xb27t3L888/z3//939z4403sm7dOr72ta/xlre8hS996UvMnj2bZ555hlwux3e+8x1M0+SKK65g+/btfOUrXxkTeD0W/fZxL8N64oT3pH/u3Lnjvelx06UEsKeCLjWArXLO1APYxyoB9nxNTEuAXQtcd/SkpgW49tf5Z8D1JJOmMW3AtWu5M47rS0y33nor4AGw9773vWUuMsdx2Llz57QtCn4paTzAtVKKw4cPc/iwB/mWLVs25gDHtm127tzJ4OBg0Vne1dVV6TjSYrhaDNd3BbgZhH0azTqGQkeUZPwqEQIEsiJeJIJSgNuPpsqLxAncYrxIpN7EcqNoMgi5BFhppJv1HNj5U6D0c7upPHnyJHv27GHZsmUsWLCgJpwpwLILkVKK/fv3c/LkSa655hoaGhpGDwKJ/G2wEGCaYCtc3Y9lREiZs+ladRst//v/kFm2kjlbn0VE/AjXwe+Ux7dITeFPdiA0QXjwGE4W0g0LCPQd88zsuuY5r/u9/lzBcQzgupCIL0IA6WAzgVTJeXVcXFsS7S93XLs5F5WxUAq0aBWXaP7WpQCnc744WX8j0s3iS53BzViYJQkGAkUg1YGbPkMqMgdTs3ETORReX09oElfopCJzi4Bd+HRE/qvY0gMkowvQnAyWEcKwhh6OKFeRrFtCrHdfSfOEl5ftKFxNIyrK989rvAC/id4SRSFJ++ZiuyZ64gz+wdMoS6HNrRua3c0RzniMwakLI0Wgcp2F7Ssvq3wkiWgY3Mo866IkZGUAn1sLXkuq8PaS6RpCplFC8/K8h8kdwXk9koa7snO5XDH7udSVPdXhdeH782L3QUpJLBYjFouxePHimsdrJBf72VSA15eqLrXM61wux0svvcRf//VfF9+TUnLTTTexZcuWqsts2bKFBx98sOy9DRs28KMf/QjwsqM7Ojq46aabitNjsRg33HADW7Zs4fbbb2fLli3E43Guu+664jw33XQTUkp+85vf8Pa3v50tW7bwute9rmx0wYYNG/jCF75Ab29vcXTCxWos++3jAq9d1+Wzn/0sX/7yl0kkvMoEkUiEv/zLv+TjH//4lP7yrKWRAHb/bzvQDG1aAGzByL/Nk0WXEsDW/BpOZuoD7DZgfnN4WgHskcB1X196WoDrRTctngHXk0iaBnNmM23AdcFtM9bg2kXijlFne6zWO10Vi3k38UopIpEIgcAQlDBNk7Vr1/KBD3xgopo3oymiUoj8qle9il//+tc4jlORxTiaKuQz+/3+sjgNTdNGhrnSjzIXYJsLQDkI+zTSPglOvxcvMqwQXDFexDmD40LKDeH3BxFOP5CriBcxZAbIoAyJIgzZAVA6Qsv/sJ3F9amU4pVXXuH48eNce+21NDaOXIz+Qgs22rbNjh07SCaTrF69mnA4PKruxSLAFALXMBGWi2v4kLaFEvl7NKnT13Id9Yl/5/TV7yTSsYuA20Mgdxp/7gwCsB0NZepohgLlgA8vB1oHImEwdMhVumxV1kHpRlkcSM6Movec8RxrukQLVPm9EMJzZvt1XEeRrFvkFWRMdOBKDZlKoAeHfhPNbB9mtg/LCJEL1KNnO73MalNDmN4TC0sPYfuihAeOeTdF+YKGylUMRhdhG0ECydMVTVGOixWOE+/Z4/2NIIcffXAANIESknB/uRNdoLzYD03HaAyTMerIyQgyNUig74RHlwVoLeH8/C7BbH7bPkhrrQT08piTUrlKekUWA9X7Ba6SCJ8J1L4mZXMd6uSpmqOMhXSxpa/2KiQIMcI1n68L4/riiEx3xeTzcV6PJNM0y1zZAwMDRVd2LpfjxRdfLHNlTxV3cOH7ZLQZ0vDjVepi379/P6FQqAiyY7HYOW0/lUqN+nfXVNJ0cV4PDJTfk/t8vqoPM86cOYPjOMWCxQU1Nzezb9++ivkBOjo6qs7f0dFRnF54b6R5hsdz6LpOfX192TyLFi2qWEdh2mjB67Hst48LvP74xz/Ot7/9bf7mb/6GV7/61QD88pe/5JOf/CSZTIbPfe5z49GMcVctgK1chWM50wJgt7ZCe/t0BdjeXk01gL34TUs4vOnQlAfY8+fX0XY6MW0A9tnA9emOwWkBrnW/PgOuJ4kK4NrnE9MGXCOYcVxfYvrud78LwMKFC/nwhz98STuYpqvG+qY+kUiwbdu2MogshBjTnPSuri527NjB3Llzueyyy8ogR6Fg5DlJaChjNo4xGwDX6UVYJ5D2yXyMiMDVGtGcLhCeyVfXkuAkUei4WjMChSvCSJUorlYpE5WxkPYp729XQ2hplNJQ/vpqLQHKgfLatWvPqQiZlPK8Y0NSqRRbt27FNE1Wr16Nz+cb/etE6IBXuBCfCck0ruFD2DkonC+pec5sIXD8ISwRIlW3ECUEwa6DUBehoe0FTLvSpWtnQdczMJjvNGgarj8Ipz1YKfw6mlbeJzdzA7iF+g6awM4J0rMWY6a68eX6SAdm4bNPe3nXgNQE4YEjAKQDs3CMAGYihZvJFucByPgbkMrxCjLqFOG0m3UZaFmJVHZZbElBylaYuQEi+W3kfHW4mRxmqhc0CVJ66ywcUhQmGZRf9+JEAiaJyELI5fD3nkC30zgYSJ9CiwcB8Fu9+OkFDZymerIZnaBZG057hUVrSwkdRvh4KXQv0sSqvg3lKGTQj5u1awJwKS0vWqRGf1BKB6HlarZBaPnYFF8EqsLrC3NejyQhRNFlbNs2rusSi8Xo6elhx44dAEUw29DQMOrZz6OpsYLXpaqWLV5wZe/evRvHcairqyser0Lu8HAlk0mCweCYtXOyy0XDncKZ14W2z5s3r+z9T3ziE3zyk5+cgBZNfo1lv31c7mL/6Z/+iX/4h3/gvvvu4+qrr+bqq6/mz/7sz/jWt77FP/7jP45HEyZMMu5HNnpfZqo3i9vjdW4KABtKilBNERUANgJCIUFraz7ebAqoALBdlyLA7t/ehbXzBOrgIcTpA8StV5gX6WDFrDArF9exeGkjcrLne+cBtlIKf9zP4jctQfNrxQgRN+cUAXa1CuYTrjzAtgaydB3rJz2Qpa2tl3TKou10gmTGoq0/Q9KyAUHCCmK7U+eH8FzAdaJneoDr1JnUFAbXr0xLcG3ZatqA6+iyunEB1wWnyFj9m9H56xOf+MQMuJ7Reev06dNs2bKF5uZm1qxZU+Z+Hgt4Xci33r59OytXrmT58uUVgOWiYjS0Olz/Vdjhm7Eit5L1Xc/AQBrHKe+nKhFCST+acxrpdCJVAiWC9KcCpLJhSCeRds/QAroPIRQoHRWoXqwxlUrx61//Gtd1Wbdu3TmB6wvZ356enuIQ6GuuuWZswDV4wcXg3cT4TITKO6+dIed14RUEruFH2rmiO9s2IgxEL6ePBey//E8Z6IvQOed1ODYMRhd5TuzSToPjIJODKAEiYKAsl5xlkg4MueUSkQWeI9qQCCnQTUWk7xC+XB/9dZdj+eO4TmWGeDI8FyM3QHjgGKbPQfp1VM4hl3IZqLsM6ViY2b6KQ+AqCA8eJ9p3EEcPkogtJuMGULaLm7ZACq/IY15mthe/SHqxF/EQKhRksGUFOf8QbLXwI6IBZCyANDUi2eNE1Gm0uI/UnMtwo1FkvDrM09ws4izQVPgM1EimL02nWLGyilw0ZLz2b4kqnLIaXw9KGgjpoJm1tyG0HEK4KKP6dkTBgGNWB56j5byuJaUUhmHQ2trKFVdcwWtf+1quueYagsEgJ06c4Je//CUvvvgihw8fpr+//6Iz60dbhWKN4+lmNgyD5uZmVq5cyatf/Wquu+46otFo8Tfm17/+NQcOHKCnp6fstyWRSJz1u7Knp4c77riDaDRKPB7n7rvvLqYV1FImk+H++++noaGBcDjMbbfdxunT5aMj2trauOWWWwgGg8yaNYu/+qu/wh52I/Pzn/+c6667Dp/Px9KlS0dkc3/zN3+DEIIPfvCDI7atVEqJMe9Tj+0/7xo7fvw4/f39xX+lsSClamxsRNO0inNx+vRpWlpaqi7T0tIy4vyF17PN09nZWTbdtm16enrK5qm2jtJtjKbGot8+Ls7rnp4eli9fXvH+8uXL6enpqbLE9NJwB/as31+ErPcjhCB9sLeYgR26soHQlY3FL+L27++ZyGaPqFIHdigkuOJqbcQijr/48chfwOOpC4kQqTt2mFkPPcJzn3l8Ipp8bipxYPvjfpbftrIIEe2cQ8/xAfDr1F3bQv28KAf/rfrQlQlTFQd2W1tvMUJkbmPIew37iPgNOvsM/ubhn/PkN1470S0fUTnHIJHzI6WgJ5WjI5WjZyAzJYszRpc3olyF4deZtbQOeV1rRXFGPTJ5nRoFGabGqlaTxdPAcf3a36/sEA8vzti6IDAlwHXrn6xEOS4DW9rJtSdBinEpzjijqaHTp0/z4Q9/mM2bN9PZ2VlxMz2WLtoZjb1Go6hfqZRSHDhwgGPHjnHVVVdV3JiNBby2bZtdu3bR39/PDTfcQDRaHUCN1rZTGcW2bacxjFZWXXMVPtmDtE8gnAGE04tUw+NFUkgRwG8mQQRwRTM4FiLdiRIGOHjO6+Csim11d3ezfft2Zs+efd5FLs/n3J48eZLdu3ezdOlS5s2bNzqFGWupADhF3nmtyDuvrSHndWHbUuIYfoRj4eomutOHKoBuw4e0bXIqzMnFf4j52xc58Zo/Yel/fRr/4piXdZ3ffzcaQ6o+b78COiY5SHeSM6MkIwswctX7gIOxJUT7DiCU6xXhtL2ChrbuI928mMjAUeSw7GRhamCrfGyHIBmZjysNAr1H0aWDk7TQAjrC9hzIup3y5pWeI1tEAji2IBupJzA4BDyyIohvFghDRwJR+ySEIVO/iIyMEUkcQeiV51viEsidwTZ9QO1ihfhNGCFuWhgaKusggjWuQU33zmcNW7SSGiIawm13qxp6ipdqjWtcGV6/ywwI6Ku2fhOZjwxxfTG0Kg5vIfKubKM6ihlreO26btnnqtSVXch+7u7upru7mxMnTiCEKLqy6+vrJ9yV7bruuBX4rSYhBJFIhEgkwsKFC7Ftm97eXrq7u9m7dy+WZbF582ZCoRCZTOasAO+OO+6gvb2dTZs2YVkWd911F/fccw/PPvtszWU+9KEP8dxzz/HDH/6QWCzGxo0bufXWW/nVr34FeH2iW265hZaWFl544QXa29t5z3veg2EYfP7znwe8LOVbbrmFe++9l2eeeYbNmzfz/ve/n9bWVjZs2FC2vRdffJG///u/5+qrrz6vYzVdMq8LLvyzqTBaaPPmzbztbW8DvOt18+bNbNy4seoy69atY/PmzWUPBTZt2sS6desAWLRoES0tLWzevJlVq1YBXozJb37zG+67777iOgoFlAv62c9+huu63HDDDcV5Pv7xj2NZFoZhFLdz+eWXj1pkSKnGot8+LvD6mmuu4amnnuLJJ58se/+pp57immuuGY8mTLjOpYhjel8vQBnAnsyqVcSxFsCeTDpvgH3jatq/+BmkJaZUhEihiKNuatTPi9JzfAAnD7KFLqdMhEihiONcKL5GQiYf/eybsF1r0kaIFBzX0wFchxbXFcF13dwIMp/XN1WLM04HcF1Nw8H1VHJcDwfXsdfMnjBwrdBQYzTMcazWO9313ve+l7a2Nh555BFaW1unRD9pRhOjXC7Hzp07SaVSNR3Cow2vS2Mu1q9fPyLcKcRoKKUu+DouwOTW1taiu1sxB8eYA0oh3B6kddKLGHF7UYDSZhEJFJxZNkL1gAQVDCNy0nOaKgmB8gzr48ePs2/fPpYvX14xdPpcdC7O69Ic7auuuorGxsaxr4lUknktdM3LIDb8CCfn5WG7TokDW+D6ggjbg9XCsXF1swizpZ0ZAt9Ckg02Yw1IgmuuRVkWdPegBhOIk+0V51wB2eAs6rp3Ff92kxa4ChU0STYsI9p3oGwZoUtE2ERlBNGBI6SDLdhGECPbTyDdBYAzmMMImwjX68CEBtvy+w1OykYETBwkmlAeFM8rIyL4ZyuEJpGAQZpcaC4ZLYZrC2LWsar3ev5cN1Y4glYFXBdk6yFcV4JTOxZEj5wFXpvaSHHVYOgIMwDpwerTNe+8q5xTA17n9800qWa/VkY+7sRP1YKLqrQapi8Ew/xbSvMjpXeMqkF+hUSZkeptHyWdrWCjaZq0trbS2tqK67rFrOy2tjb27NlDNBotxmVEIpFx/z0uOK8ni3Rdp6mpiaamJpRSxXoH//f//l+2bdtGIBDggQce4Oabb+bGG28sixHZu3cvzz//PC+++CJr1qwB4Gtf+xpvectb+NKXvsTs2bMrttff38+3v/1tnn32WX7v934P8KIaVqxYwa9//WvWrl3LT37yE/bs2cNPf/pTmpubWbVqFZ/5zGf4yEc+wic/+UlM0+Tpp59m0aJFfPnLXwZgxYoV/PKXv+SrX/1qGbxOJBLccccdfOtb3+Kzn/3seR2bqT7i8ELa/uCDD3LnnXeyZs0arr/+eh5//HGSySR33XUXAO95z3uYM2cOjz32GAB/8Rd/wetf/3q+/OUvc8stt/CDH/yA3/3ud3zzm98EKLrdP/vZz7Js2TIWLVrEI488wuzZs4uAfMWKFdx88838+Z//OQC//vWv2bhxI7fffnvxGnrXu97Fpz71Ke6++24+8pGP8PLLL/PEE0/w1a9+9WIPU1WNRb99XOD1F7/4RW655RZ++tOfFp8gbNmyhePHj/Nf//Vf49GESaHzBdhTQZcawF58uHfKZWDXAthTLQO7FsBOWMakzMAuiwqZBuBa6nLagOvpmnE9lcE1MGnA9Ywmp375y1/yi1/8oug6mdGMqmlgYIBt27YRiURYt25d0V00XKMJr8+cOcOOHTvO2ZVccAxeSMFIpRRtbW288sortWGyECitAUdrAP/V4KYQVgeafQzXFUVw5q2vkH3tFXRSWgC0fB6y67Jv3z7a29tZvXo19fW1s7BH0tngdWkxzdWrV48fDJP5a0MKhOG5A5VuoqXSxYiQIQe2htKMkmiRHJY/hLAt728rl4faHswWro0S3nkWhgEtzYiWZtxFC8l96z+QURMZ9SH8OsnYgrK8aSEFImR4EZOugZntYyC+FN1KEUi2I1AoV6FSFr6w5xgPJk8NHU9XQ+RyCL/h1T4sOZQKQVYLE5jvvakBthYgbTRCzsZVkpg6yfBASNMewLQH6I+tQPSPcG4ME1vp6KJ6x8nWA0gUpKsv7ggDI6yhOlxEjUhN6dOKALp6GzREJFIbXuv5B8hujf0o3MOGg5Cpsg7DByikFFhmDD1bPoq8ALe9eSsfYpXCbSGrFPI0wyDGtu92NnhdKikl8XiceDzOkiVLyGazxezn48ePl7myGxoaan7njqYm2nk9koQQhMNhHnzwQR588EE+/vGPs2fPHlzX5YEHHuDUqVO87nWv4+///u9ZtGhRMSKpAK4BbrrpJqSU/OY3v+Htb397xTZeeuklLMvipptuKr63fPly5s+fz5YtW1i7di1btmzhqquuKivyt2HDBu677z52797Ntddey5YtW8rWUZhneCzI/fffzy233MJNN9103vB6umRen4/e+c530tXVxaOPPkpHRwerVq3i+eefL56Ltra2ss/f+vXrefbZZ3n44Yf52Mc+xrJly/jRj37ElVdeWZznoYceIplMcs8999DX18drXvMann/++bKs9WeeeYY//dM/ZefOnbzjHe/gtttuKzMPx2IxfvKTn3D//fezevVqGhsbefTRR7nnnnsu5NCcVWPRbx8XeP3617+eV155ha9//evFKpu33norf/Znf1b1adJ01vkA7KmiSwpg5zUdADZTsIhjVYDtNyZdEceKjOtpAK7tZM6LCpkB15NSUx1cS11OKnBdyOgbq3XP6Pw1b968SZe7OaPR02jEhpw6dYrdu3ezePFiFi9ePCIAHQ14rZTi6NGjHDx4kJUrVzJnzpxzWq5w03q+udeu67Jnzx46OztZs2bNuQ/zlUGUbzG2bzH72nYR9SeZ1wzC6kGkOpBuamjefCRCLpdjx44dZLNZ1q1bd1EFx0Y6t5lMhpdeeglN01izZs3Y5VtXUwFeC4EwNJBerrWwz+AapueyLs2+FgIlJK7uQ9g2SvchrAyu7sFsN+/IVrrpvVaBg1LXcFMOKpnEaU/Sv+IGMi2vwjFCRHoPIF0PZirbRVkORkBgpLvw593Uth5EpXJIJ4usUkzQkSau6cM3y4spcF1FMjAH5QiMgU6sSCMRp71sGd1JE3GOA5AMtNYEywDKPEuxRE3HxkSvEdnh6n50zaq5DdsIoUuBO0IsiO6TuH6TWtEjwqcjAiZuzvFc2sOVj+pQenUoJfIPlGRdGNor4bWlhgCKMiMwDF6j+yhaw6uQFmUEiv+XmoWr+RHOkNV8rCNDwPvuulDnss/nq+nK3rt3L5FIZMxd2ecD3ydatm2zfPlynnrqqWKc1Y9//GOamrzaAh0dHcyaVR7VpOs69fX1dHR0VF1nR0cHpmkSj8fL3m9ubi4u09HRUQauC9ML00aaZ2BggHQ6TSAQ4Ac/+AFbt27lxRdfvKD9vxSd1wAbN26sGRPy85//vOK9d7zjHbzjHe+ouT4hBJ/+9Kf59Kc/XXOe+vp6vv3tb/Ov//qvHD9+vGrMydVXX80vfvGLs+/AKGgs+u3jAq8BZs+ezec+97nx2tyk1rkCbKlJ3JEKUkwiXVoA29unqQ6wO/d3F4s4TgmAvTDGyZOVAHu+JggZ+qQB2NWKM05VcB1e7BX4LBRnrJZxPQOuJ17TAVxLTU4acD2jyanHH3+cj370o/z93/89CxcunOjmzGgSyXVd9u/fz8mTJ1m1alURCoyki4XXjuPw8ssv09vby/XXX08sFjv7QnkVoMv5bD+bzbJt27ZiscRAIHD2hapJGPSlo8wOrvTiRfynkZkjiMxRpNUNRoREIsHWrVsJh8OsXbv2vN3hw1XLed3X18fWrVtpbGzk8ssvR9O08Y0fKMm89pzXIg+gc/n4EGvIASuHXofmMTEyCc9xbXkxIrLgvLYtlNRwHdf7fSuR0nSE7WUeu1qQrnmvp2ve6xFOjmjPPub/8u/RNafqb54rDbS4RA8GUa7Cygoy0XkYg11o2RROXRMBd6jAopSCcNZzZScb5xJJnah5OFyh4/rCI8Jrwxz5mhWaxNF8UPpApHTfdRMtoKpmRQM4ev4hSY1bElvzY2gCEQ3BYPWVaD7vvCrLrQqvZf494fcBucoV5J3DIujHdStN0KlcjgDePFkEFWdJN4Csty29yvHSfZTGkShfDJEqhdfn/l1yoRqeeX2hqubKLmRlF9ylBZBdX18/aq7syRYbUk2f+MQnyuIYvv71r5dN/+AHP8jevXvHu1nnpePHj/MXf/EXbNq0qczhez6aLpnXMzp/jUW/fczg9c6dO7nyyiuRUrJz584R5z3f4PfpoHMB2DKfwzUDsMdel6IDO3Gol/CSuqkDsI9WB9htwPyYf1IA7GrguncgOy3ANa6a0uB6xQy4npQqgGul1KQqzjiWne2ZjvCF6Z3vfCepVIolS5YQDAYrboIvhQLgM6pUNptl+/btWJbFunXrzrmyvaZp2Bf4RZ9Kpdi2bRu6rrNu3Tp8Pt95LS+EQEp5zvC6v7+fbdu2EY/Hueqqqy5quHzZfguB8rXg+Fogtg7sAXrPdPLStl8zf/58li1bNiqAy+szlPcv29vbefnll1m8eDHz5s1DSjnuubmixHktdVkE09K2sINRpJ0bcl7nQbcSIu+stor52K5uoltpz4ntWHm4baF0H8qB4aPOlaZDHl4rqZe8b9LfdDXpAT/+M52IgE5u8VJEQ4TgQBvZ4Cy0sER3k/n2C8wAmNZx8ENf0+XEB8uzsUvl6j4cYaCp6o5lWw/lc55ryzQsHKWj1YgFkZry1lEjs1ppOnrAwrWrF0t0de+zpGo8MLH1kHdfVhdBDfRWXDOu0JD5PpCi+vUk83BbREMwUAmvhX/oGCipI4a5yKPxKAXC71TZhCr5fAqZRQlZlinuwe1SeB2G1FBBzPFwXo+Vc9nn8zF79mxmz56N67r09/fT3d3NsWPHilnZ9fX1NDY2Eg6HL/gzP5ljQwp64IEHuOOOO/jYxz7G5Zdfzp/92Z9VzLN48WJaWlro7Owse9+2bXp6eioKDRfU0tJCLpejr6+vzH19+vTp4jItLS389re/LVvu9OnTxWmF18J7pfNEo1ECgQAvvfQSnZ2dXHfddcXpjuPwv//7vzz11FNks9mzngdXKdwpPGpuKrd9ojUW/fYxg9erVq0qDoNYtWpVzSFjQohLtkL8pQSwp4IuNYCtcs60ANjzNTEpAHYtcN3Rk5oW4Npf55/S4Hr5NATXmsa0Adeu5U4acD2jyanHH398opswozHUhUCMvr4+tm3bRl1dHatXrz4vh/CFOq+rFUq8EGmadk6xIQXIu2TJEhYtWnTRgLeWC1opxbETPRw4cIQrrrhiVGMdCwUqC9s5ePAgR48e5corrxyfwoy1JAyvXUIgDYH3o6MByosGcWzPca1UEV4jCoA7X7DRtnFCIUR6oCQ2JF/Q0TBxnQp27cHrKv8f/p5K2yRo5uSrNqJnB1h+8GlMe4RoSWPk+y2lG+R89QQyp6tOd/RAMUml6vIIDGmRFT60GrEgmqZQfqMmvC7kWKtsjWKJmgnkEAEfqEqw7OjeiANh6KisA/7y42frIXx505QwDLzyl6X7MOTMFvEwqr+X4R8pESwB+LrB8E6hWwKew/EgDOvOD6YGqQ/ltyHA9cURmRJIMxz2DTtv4+W8HuvPnZSSurq6YrxRJpMpZmW3tbWhaVoxK/t8XdlTwXnd2NhIY2MjmqaxaNEili9fXnW+devW0dfXx0svvcTq1asB+NnPfobrutxwww1Vl1m9ejWGYbB582Zuu+02APbv309bW1uxvty6dev43Oc+R2dnZzGWZNOmTUSjUVauXFmcZ3j9uU2bNhXX8cY3vpFdu3aVTb/rrrtYvnw5H/nIR87pAYKrvH9TVVO57ROtsei3jxm8PnLkSHHY3pEjR8ZqM1NeIwHs/t92oBnatADYguHdh8mpSwlga34NJzP1AXYbML85PKEAeyRw3deXnhbgetGbFs+A60kkTYM5s5k24FopNanAtask7hhl9I3Veqe77rzzzoluwowmkY4fP86+fftYunQpCxcuPG+oe67wuCClFMeOHePAgQOsWLGCuXPnnm+Ty3Q257VSildeeYXjx49zzTXXVGSiXsx2h++367rs3r2bM2fO8KpXvaoiR3W0tuk4Drt27aKvr4/Vq1cTjUbH3W1dJtMPrpsv2CiKlQ2VkF4UiJ0dKr5YdF5rICRKUCzQqHQfrpUFM4CwvTgRLz4k77wepjJ4LSvhT5kbO/9/2xcl62/An6gNr6XvLL8tmsT2haEmvPbhM6q7ssHL2zYFOLof7GT1TWgOIqTVjAUZ2t3q572QQy2iIeivhNduSZ60siu91cXYEYCgH+zyDBRHBjC0AtzWcVwNTSs/SSJUEo/gMyvW4apssf2aVnm8wpEApXEkCUtS5qUefsqN8vPmTvLM6wuV3++v6so+evRo0ZVdiBg5myt7KjivC0okEoTD4ZrTV6xYwc0338wHPvABnn76aSzLYuPGjdx+++3Fh4gnT57kjW98I9/73veKMVV33303Dz74IPX19USjUR544AHWrVvH2rVrAXjzm9/MypUrefe7380Xv/hFOjo6ePjhh7n//vuLo4XuvfdennrqKR566CHe97738bOf/Yx/+Zd/4bnnngMgEomUFQ0ECIVCNDQ0VLxfS2qKO69naq1cuMai3z5m8HrBggXF/x87doz169dXOCJs2+aFF14om/dSVC2ArVyFYznTAmC3tkJ7+wzAnlANA9iL37SEw5sOTXmAPX9+HW2nExMGsM8Grk93DE4LcK379BlwPUlUANc+n5g24BrBpAHXM5q8OnToEN/97nc5dOgQTzzxBLNmzeLHP/4x8+fP54orrpjo5s1oHFQoWnj69Gmuu+46GhoaLmg95xMb4jgOu3fvpru7e9Tg7kjw3LIsdu7cSTKZZO3atSOCj/PVcHhdiF1xHId169ZdcK7pSCrEhvzmN79BCMGaNWvw+/0TC64BjBDYXvav1MVQuHHeXW1kEkP51QXgLEvm0X0epDZMpOtgGz6kY+dd2xZKN1FO5X3B2ZzXrm5UnZ72NxNLHKy5Oz7D8mIzqhFz8q5ns/b5VZqJqVnYSkMTleuw9SAmgGFSzXitEOjSQvolruV4RTCHSdPciv2qaCMg4hFUb09l9GRJnjRV4KujD+2fiIWhuxw820aoLKPawUArcVLbWgCjpJCj8JswjNP7/ZLCHa2QNq4eQpTAfH1Y10UPRWDgTPHvnJ1GLzFbC738e2AqZV5fqEpd2UuXLiWTyRSzso8dO4amaWVZ2cMZ0lRwXheUSqWIRCIjzvPMM8+wceNG3vjGNyKl5LbbbuPJJ58sTrcsi/3795NKDWXJf/WrXy3Om81m2bBhA9/4xjeK0zVN4z//8z+57777ipFad955Z1nBv0WLFvHcc8/xoQ99iCeeeIK5c+fyD//wD2zYsGHU9n/GeX1pa7T77eNSsPHGG2+kvb29wjXQ39/PjTfeeMnGhpSqGsAGpg3ADoUEra1qBmBPtEoAtj/unxYAu62td8IA9rmA60TP9ADXqTMp9MjIWYiTQZcSuLZsReuCwLQA19FldZMMXGuoCnvU6K17Ruev//mf/+H3f//3efWrX83//u//8rnPfY5Zs2axY8eOYnX1GU1dnQtIyWQybNu2DaUU69evv/CihXg39rlclWJtw5ROp9m2bRtSylGFu7Wc18lkkq1btxIIBFi3bt2oFTgr3W4BXg8MDLB169ZRydIeSclkEsuyaGhoYPny5ei6PvHgGsAXhIRTHhsCRTAtbAuVL9xYdEOLknmMfPa17kNDYRWgtVGIDfHhVoHXnI/zumTejL95xN0xtSxZM44/2111utSAkeoQ6TpgYws/2nBiC7h5MCz9etWijo7mxxD5eJicWwNee9e8CPrBrcwWKaaz6Bpu1kYEhl3/pdeoaVKaHQ1eQUjw3NAiGsTt1pAl8xRiR8rmV0PtKGRqFyQC5f1eV/OjyWFRJP4YIuEdL4VAyHI3ti8UKosWMcxh14TIoBjyok/lzOsLld/vZ86cOcyZMwfXdenr66Onp4cjR46we/duYrFYMWIkHA5PKed1MpkkGAyOOE99fT3PPvtszekLFy6scAD7/X6+/vWvVxSCLNWCBQsqYkGG6w1veAPbtm0bcZ5S/fznPz/neWEm8/pS1lj028cFXiulqnZSuru7z7mwyqWg4QB71u8vQtZ7zoT0wT4S2zqRuiR0RQOhqxqLx7T9+3smstkjajjAvuJqbcQijr/4cWKcW1hbFwKw644dZtZDj/DcZx6fiCafm4YB7OW3rSy6ae2cQ8/xAfDr1F3bQv28KAf/bd8EN3iYagDsQoTI3MaQ9xr2EfEbdPYZ/M3DP+fJb7x2VJuRcwwSOT9SCnpSOTpSOXoGMlOyOGN0eSPKVRh+nVlL65DXtVYUZ5wq4HrVbB+LpgG4fu3vVzrthhdnnCrguvVPVqIcl4Et7eTakyAF8dfMxWwOTqqokBlNbn30ox/ls5/9LA8++GCZi+n3fu/3eOqppyawZTMaD/X09LB9+3aamppYuXLlRYOLc8m8Lmxz1qxZrFy5clRhTzXndVdXFzt27GDu3LlcfvnlYwJ4C/D69OnT7Ny5k8WLF7N48eIxg8kdHR3s3r0b8Fze7e3tNDU1XdSDh1GTEULZDgjQDFD5exOVL9wonHwEiJ3DLeRQFws4DgFu1/AhXacEZg+9UjU2RCv5f+XvXXmsSLnzupYc6UOXCtsXhRrwWtMcpBgBxOSvb0fzgVMFXmsm4KIHNaiSXlIOfiuvJ8+Z7T0wErEQ9FbC67IIjyrHTmgl6w0FIDvsvlHTKcJrKckZEfxW39A+GH7KbOM+X1k+93C4jWGUgWXMKqMgfCEoNMMIIoYdY1ECq5XQ0HW3dI1omiKtfPiF5yjvGsgRN+zzyvA/X002eF0qKSX19fXU19ezdOlS0ul0MSv72LFj6LqOruv4/X5se2yP08VKKUUymTyr83o6awZeX7oai377mH5r3Xrrrdx6660IIXjve99b/PvWW2/lrW99Kxs2bGD9+vVj2YQpJxn3Ixs9iK16s7g9GZRSBJbGCV/rOdfT+3tJ7jozZTJ4CgAbQTEDW01md3KJCgDbdSkC7P7tXVg7T6AOHkKcPkDceoV5kQ5WzArReuMaOr/4GeRIzobJoDzA9jLPvAxsAN3UqJ8XReoSJw+yqxVUmXDlAbY1kKXraD/pwSwnT/aTGMxy4kySwWSOE4ksgxmLYMjko599E7Y7ek/oC47r6QCuw4vriuC6bm4EqckKcD2VokIWXb1gyoPrahoOrqdSVMhwcB17zZxJD66VkmP670L09a9/nYULF+L3+7nhhhsqqsgP1w9/+EOWL1+O3+/nqquuqnDfKKV49NFHaW1tJRAIcNNNN3HgwIGyeXp6erjjjjuIRqPE43HuvvtuEolyWLBz505e+9rX4vf7mTdvHl/84hcvaP/Opl27dvH2t7+94v1Zs2Zx5syZKkvMaDpIKcXRo0d56aWXWLp0KVdeeeWoOO5GgteFfOvSbY426Cl1XiulOHLkCNu3b2fFihUsX758zGCyEIJUKsXOnTu5+uqrWbJkyZhsSynFoUOH2LVrFytXrmTdunU0NTXR2dnJr371K7Zs2cLBgwfp7++fuPsZI4DKZ15LTQxBYyFQupl3T/s9QD0MXiMkaDpCuUPzFgo1FlzbenXn9Vkzr2vEiqT9zVSmPHuy81nPrln7oYAuHUwtU7PugiyAYbN64UeVz8Mw/AJVpV9YGtmhhmdn4EVyFG6PRCyMqjKSWNdKOmVVjo3Uho6nrK8CBPXy4+MYw2DzMNBZ4azWy/ddSFGeA2JUOmiVYZb8v9KUJ0ud2Eb1LGc97MUf2cLkwOFj/OIXv2Dr1q0cO3aMZDI56p+Rici8vlAFAgHmzJnD1VdfzWtf+1pWrFgBeCP4S49TIpGYlGwkmUxe0mZNB3DUFP430QdwCmss+u1j+qgqFvMym5RSRCKRsqfspmmydu1aPvCBD4xlE6akahdxjAOQ2NZJer/3yDt0VeMEtfL8VK2I40gO7Mmk83Zg37iGxYd7plSESAFg25ZTBNg9xwdwcs6UihApFHE8AcyF4mskZJKwjFGJECmLCpkG4FroctqA6+kaFTKVwTUw5cD1ZNQ///M/8+CDD/L0009zww038Pjjj7Nhwwb2799ftZDbCy+8wB//8R/z2GOP8Qd/8Ac8++yzvO1tb2Pr1q3FIjtf/OIXefLJJ/mnf/onFi1axCOPPMKGDRvYs2dPMRrhjjvuoL29nU2bNmFZFnfddRf33HNPcXjrwMAAb37zm7npppt4+umn2bVrF+973/uIx+Pcc889o3oM4vE47e3tLFq0qOz9bdu2MWfOnFHd1ozGX9WATmnW9Jo1a6irqxu17dWC14XihV1dXaO+zeHbLxQxHO087VpyHIe2tjay2Szr1q0jGh2beALXdXn55Zfp7u7muuuuIxaLIYQgHA6zYMECLMuiu7ubrq4utm7dipSSxsZGmpqaaGhoGL84ACFQwkDk8529yIk8oBYiHx9i5qNA/ODYZUUdwYPPruED1/XiQpJ9KMP0sq8N03N2D1eZ87ryVrw8NmTod9HVfOSMGL4SJ3FBBcewNKr3DQp51EIILOHHR6piHpEHw7ViQURpu6vEgqiSYooi6AdnWLHEErArNImbdRDBofa6QkMXFkVXst9HwUVdkFbShxdBP5bwoats8T2plX+PKJ+fsl3Vyo+PHtLLXeS6TgWuMgyw8+0wfAwP/Balx9yofHggpIWr+RBOFmVWh5jCH4YkCH8dr7ryVaRSKXp6eujp6eHw4cP4fD4aGhpobGwkHo9f9GdkojOvL1QFV3YkEqG5uZnm5uZiVvaRI0cwDKOYlV1XVzcpXNmpVGpU6xZMNc04ry9djUW/fUw/0d/97ncBL6fnwx/+8CX91Ol8dT4Ae6rokgLYeU0HgM0Uy8CuCbD9xkVnYFdkXE8DcG0nc15UyAy4npSa6uBa6nJKgmuFRI3R4LQLWe9XvvIVPvCBD3DXXXcB8PTTT/Pcc8/xne98h49+9KMV8z/xxBPcfPPN/NVf/RUAn/nMZ9i0aRNPPfUUTz/9NEopHn/8cR5++GHe+ta3AvC9732P5uZmfvSjH3H77bezd+9enn/+eV588UXWrFkDwNe+9jXe8pa38KUvfYnZs2fzzDPPkMvl+M53voNpmlxxxRVs376dr3zlK6MOr2+//XY+8pGP8MMf/rBYAO5Xv/oVH/7wh3nPe94zqtua0cQrlUqxbds2NE0bk0KC1eB1IVMbYP369WNSvLB0+5lMpjiCYqyKJRaUyWTYunUrjuMQCATGDFzncjm2bt2K67q86lWvqlqY0TAMWlpaaGlpKebbdnV1ceDAAXbt2kV9fX0RZo/lMQFwhY4UAqUUyig4r0sLN/rRM4M4ZhBhZ0sKNg7Lx1YOrm4iHQvHFypmYasq8Rvn5byW5bfqaX9zVXhdcAwbRvV+m60HMfNNdjQ/OJXwWsu7nmvFgpRFdlSLBdGGiimKeGWxREcbdi6H3VLYWhBfybUiIkFI9pfNY2jlMNsyIui5IXhdFjsCCLO8byGGwW3NJ7G0AHoBtGtVfp9LAahmUAGvS9ziHsAvbyOA8tchkh3eQ5Aq1Z+EmXdv+2L4fD4MwyAajTJv3jwsyypmQO/btw/LsqirqytC2guJ4JnMsSHnokLBxkAgwNy5c5k7dy6O4xSP06FDh0in08RiseJxCoVC4w7sbdsmk8lc4vB6ahc9nMptn2iNRb99XB5HfeITnxiPzUw7nSvAlpqckkUcZwD2JNFZAHbn/u4pV8SxGsCer4mLKuJYrTjjdADXycN9VTOupxK4XrmwjstnwPWkU6E441QD15NNuVyOl156ib/+678uviel5KabbmLLli1Vl9myZQsPPvhg2XsbNmzgRz/6EQBHjhyho6ODm266qTg9Fotxww03sGXLFm6//Xa2bNlCPB4vgmuAm266CSklv/nNb3j729/Oli1beN3rXodpmmXb+cIXvkBvb++oulY///nPc//99zNv3jwcx2HlypU4jsO73vUuHn744VHbzowmXmfOnGHHjh20trayfPnyMYEsw+F1b28v27dvp6GhgSuuuGLM3b+2bXP06FFaWlpGJcN7JPX19bFt2zYaGxtpaWlh7969Y7KdQgHIWCzG8uXLMQzjrLCoNN/28ssvJ5lM0tXVRUdHB/v37yccDtPU1ERTUxORSGTU4ZMSGugauKoYdaHkUK61MkxEwsI2g0grN+S4Lr4KLzbCdfI52V6hRmllUIaJcqvU8ikBpFWd1zViQ8CD1/HB/VWWMQALU8/gKlGRbe3oJXEXpq+qs9qQXufI8Atc262IDSyN7PCiNIbd2+hD17CIBlGdLqJkXz3APvSZG75vzrBIDlEXRiX7i5jcy/UuvwdxzBDkhoafl8WOANqw4oi6VnkPkzPj6GnvgFT9qimNDakSpShkFiUkQrl50F0JrzFDkAR0kwLgL9+G96J8sXw7vO1omoZpmgQCAWbNmoXjOCSTSXp6eujo6ODAgQMEAoGiKzsWi53T9+VUig2ppmoFGzVNK4LqZcuWkU6nJ9yVXYhZm8m8nsQc5Cyaym2faI1Fv33MPrXXXXcdmzdvpq6ujmuvvXbEzsbWrVvHqhlTXucCsGX+h3QGYI+9LkWAnTjUS3hJ3ZQH2G3A/Jj/ggB2NXDdO5CdFuAaV82A60mo6QKulVJTsjjjxWRTn8u6wQM9pfL5fPh8lVmjZ86cwXEcmpvLi3U1Nzezb1/1grodHR1V5+/o6ChOL7w30jzDI0l0Xae+vr5snuHDAQvr7OjoGFV4bZom3/rWt3j00UfZtWsXiUSCa6+9lmXLlo3aNmY0sSpkPx86dIgVK1Ywd+7cMdtWKbw+fvw4+/bt47LLLmP+/Plj7s47efIkPT091NfXc+WVV47p9k6dOsXu3btZunQpCxcupK+vr6JQ5Gios7OTnTt3Mm/ePBYtWoSU8oL2KxQKEQqFWLhwIblcrhgvUijUVnBk19fXjwrwd4XhxV/YDhRduiWuasOPsHO4gTDSsYZc2XLIna2kDkrlM6+9Qo1aJuHBWrtK338EZ/Xw96rB62pS+UKFUkBW+DGp7XoWVWJBHGmWgWGVcyrgtVYKjkN+sMtXUupqFrIyFkQNi+QQAR+QG2qDXu7MFj6TrAjiU55L3NZDleCiJJ+7InYE8Ok5FAKRB+2aVtkJdHyh4vHQqsBtYZY6rysmI4TC9cURmZ4yWF8qVfht16tfs6LgGDdjVadLKZFSYhgGpmkSi8VYsGABuVyO3t5eenp6ePnll3Fdtzhyob6+vmqfQik15eF1wXk9kqq5sru7uzl48CCZTIZ4PF6E2cFgcEy+h1Mp79qdcV5PdCsuXFO57ROtsei3jxm8futb31r8wnzb2942Vpu5JHQpAeypoEsNYKucMy0A9nxNVABsn5YrdmhrSSHIOibDwXVHT2pagGt/nX8GXE8yaRrTBly7ljvlwPV4ad68eWV/f+ITn+CTn/zkxDRmCujTn/40H/7wh5k3b17ZsUun0/zt3/4tjz766AS2bkYXK8dx2L59O/39/Vx//fXFujljJU3TsG2b3bt309HRwXXXXUdDQ8OYbtN1Xfbv38+pU6doamoa02HsSikOHDhAW1sbq1atoqmpCSgvFDla2zl69CgHDx5kxYoVNDc3jxoUM02T1tZWWltbcV2X3t5eurq62L9/P9lstug2bWpqqgrpzklSB0MHyynmFRed10Lko0BsbH8YaedKpg25sxECJXWvcKNt5Qs4WrhmoOp9mZJncV7rteF2pga8LgXHtubHHJY37eomhZwOPVAZC2LrwXIo4FYpKlhSeFDEKmNBypzZUBELwrCHDSIagoEheK00k+GRHDkjjC/nAcBCrnfZOnxD67T1UFnsCICUiqwRw7T6UIAhq7iiSwouVoPb+IamC1nj3scXhUxPTbIi8tB6eGzJ0HqzKKGhfGeP8ymAbPAeKAcCAVpaWnAch8HBQXp6ejhx4gR79+4lHA4XPyfRaLQ4dB+q1xmYKjrf2JNSVzZ4ULm7u7uYKW6aZpkre7RGwiSTSfx+//jl+E9CqSnuvJ6MRUCnisai3z5m8Lo0KmQmNuTiNRLA7v9tO5qhTQuALaiWBDb5dCkBbM2v4WSmPsBuAxY0h8sAdtY595ud4eC6ry89LcD1ojctnnrg+vLpDa7nzGbagOuCw2eqgWsXDbeaxWqU1g2e27M0d7YWfGlsbETTNE6fPl32/unTp2lpaam6TEtLy4jzF15Pnz5Na2tr2TyrVq0qztPZ2Vm2Dtu26enpKVtPte2UbmO09KlPfYp7772XYLB8aHkqleJTn/rUDLye4spmvaH069evL4uhGSu5rksul6O/v5/169dfUG7s+SiXy7Fjxw6y2Sxr167lxIkTowqRS2XbNjt37iSRSLB27doy15+UctSc167rsmfPHjo7O7n22muJx+NjBsSklEW4pJQqxoucOnWKffv2EYlEivEi4XD4nNvhCgN0DZXJoYz871JJ5jX5TGrXF0TYOQ8mu075PIDSNFzDy7x2DZ+Xfa3HwKqSb1zivq2aeT2i83oWSg1FbhfXWQJFleGrqDlISR614QPllEd6VIBhozwWxBU6ekmetIyHcU+fLnNna8PArtLLf+eHF1MUdRHcgT5kYTu6znB47Zqhojnbix0pP56GObTNsmiUElm+KKbVhyN8GFUuC5F/UyEwtMrPpDB0XKEjlI2QNTqTpnf8asHtorN6OOAvTBcK1xdD1XBe11JpvEjBlR2Px1FKkclkiq7sEydOFCN6CkVhp7LzulpsyPkoGAwSDAaLcQYFV/aBAwdG1ZWdSCQmJGt7MmkmNuTS1Vj028cl8/r48eMIIYrD/37729/y7LPPsnLlylEv6DOdVQtgK1fhWM60ANitrdDePgOwJ1TDAPbiNy3h8KZDUx5gz59fx7HTiSLAbgoaRH2iSsmZitXRk3Hpzdhl4Pp0x+C0ANe6T5964HrR9AbXPp+YNuAawZQD1+OlaDR6TkXTTNNk9erVbN68uTiSzXVdNm/ezMaNG6sus27dOjZv3swHP/jB4nubNm1i3bp1ACxatIiWlhY2b95chNUDAwP85je/4b777iuuo6+vj5deeonVq1cD8LOf/QzXdbnhhhuK83z84x/HsiyMPPjZtGkTl19++ahGhoDnfql2A7hjxw7q6+tHdVszGn+FQiGuvfbacdlWX18fO3bsAOCGG24Yc1fc4OAg27ZtIxwOs3btWnRdR0qJZVVxgV6kUqkUW7duxefzsXbt2ooHAZqmjQq8zuVybNu2DcuyWLNmzZgNu68mIQThcJhwOMyiRYvI5XKcOXOGrq4ujh49imEYZfEiI0E6JXSElCiE58Cm3HldeFW6iZYexNVNhGNXZl9rRklsiA9h27i6icpUcV5rpfB65MxrZ1iBXyUNLOXHFJmy90vBsfSZUD65zPUspKiI9HCHRXYMjwWx9WDF49zh0SL6MFezCPrAHcp3Hu7MFrpGVoYJuIMVbSzO4zMhHxvuwfBc2XRTy+IIA01ZFbEjxX3Lg2VH+qnW+zB0p7iPtbpcSg+ClUCIGp/Z/LVTa7rQsl58iRihr+2LnDe8Hq7hruxQKFQcudDX10dvby9tbW0AxYz/sR4FMhY6l9iQc1UtV3Z3d/dFu7IL8PpS1kxsyKWrsei3jwu8fte73sU999zDu9/97mKBoCuvvJJnnnmGjo6OGbfMeagawAamDcAOhQStrWoGYE+0SgC2P+6fFgC7ra23DGB3Ap2VxdZraji4TvRMD3CdOpNCj4y9y+1iVR1cvzItwbVlK1oXBKYFuI4uq5uS4FopMYaZ1+d/g/jggw9y5513smbNGq6//noef/xxkskkd911FwDvec97mDNnDo899hgAf/EXf8HrX/96vvzlL3PLLbfwgx/8gN/97nd885vfBDz488EPfpDPfvazLFu2jEWLFvHII48we/bsIiBfsWIFN998Mx/4wAd4+umnsSyLjRs3cvvttzN79mzA69996lOf4u677+YjH/kIL7/8Mk888QRf/epXR+FIeaqrq0MIgRCCyy67rKwj7DgOiUSCe++9d9S2N6OJ0XiBk8Jw+oULF3Lo0KEx325nZyc7duxg4cKFLF26tLi94QUjR0M9PT1s27ZtxEKXUsriiJiLcRNu3bqVUCjE1VdffU6FGcdSpmkye/ZsZs+ejeu69PT00NXVxd69e7EsqwjoGhsbK2C+kt5vkpBD8Hq4qxqZz75O9KIMD1CXZl4DuFL3sqyV8oo85h3YVLsXK4sNqQRh2ZJ+S0e/xXD0lbD81PvK6bQsyWrWAhL6hy00PK5iWLMKBR8LEvEInBmC11VdzSXrGO7MhnwsSN8QvB5ebBHANiKQ9eC1qMIEdd/wiJVyeC2EIOerI5DpROkmVYsl5h+sulr1vq6pZ1FKYOshavaGzSCgKhzvQ9tQKKkjazizhXBRZhQhclWne9sIFAs2joZKXdkAs2bNoq6ujlwuh1KKpqYment7i3nyhXiR8SpmeDG6WOf1SBruyu7t7aW7u5tXXnmFXC5X5soOBAIjfvelUqkp92BgtDXjvL70NJb99nH5Znr55Ze5/vrrAfiXf/kXrrrqKn71q1/xk5/8hHvvvXcGXp+nhgPsWb+/CFnvRwhB+mAviW1dSF0SuqKB0FWNxQum/ft7JrLZI2o4wL7iam3EIo6/+HGV6t0TpAsB2HXHDjPrI4/w3Kcfn4gmn5uGAezlt60sunPtnEPP8QHw69Rd20L9vCgH/6164bAJUw2APWdOjGNAPGiS7kmhzsLdNV1i1vnpS+SmXMZ1dHkjylUYfp1ZS+uQ17VWFGecCuD65i89ypmv/S1LpoHj+rW/X1m0ZXhxxqkArlv/ZCXgDT0e2NJOrj0JUkzJ4oxTQe985zvp6uri0UcfpaOjg1WrVvH8888XiyO2tbWVgar169fz7LPP8vDDD/Oxj32MZcuW8aMf/Ygrr7yyOM9DDz1EMpnknnvuoa+vj9e85jU8//zz+P1D7rVnnnmGjRs38sY3vhEpJbfddhtPPvlkcXosFuMnP/kJ999/P6tXr6axsZFHH310VEfVPf744yileN/73senPvWpsixk0zRZuHBh0VE+oxnVkuu67Nu3j/b29mLExaFDh0bVwVcqpRSHDx/m8OHDXHXVVRUxOqMZ3wFDUP7yyy9n/vz5Necr7OuFwp+uri527NjBnDlzWLJkyQUXZhwrSSlpbGyksbERpRSJRIKuri6OHz/Onj17iEajxXiRUCg05HwW4Bp5+FyaZ43nrnYNE1zbiwSxrYp5SmF2qQNbVYHXWVtRQME9CbsCmJ4esCmkg/oClX20hBuinr6y90qznM1AZSzIcNdzMSKlIE2jFPzKWAi3wy06qx29SuG/knXYeqjCmS3iYdy+PmQha1urBMuuL1BIM6laLNE0hzpyUq9+nTlmGDKd+UKYldvQDG/fVQ14LQXkhL/SfV4i5as9DUDKHMoYuSifG2qsCvCLMn1gjK1Ld9++faRSKdasWYNpmsydOxfbtouu7AMHDpDNZonH49TX19PU1FQx5H8yaKy+t4dL07Sy75OCK/vMmTMcPHgQv99PQ0MD9fX1VV3ZyWRyxnk947y+5DSW/fZxgdeWZRWzHH/605/yh3/4hwAsX76c9vb28WjCtFPtDGxvmG5iWxfp/V41jlKAPZlVq4hjLYA9mXTeAPvGNbR/4TNIS0wZB3ZpEUfd1KifF6Xn+ABOHmQLXU4JB3YhA1spwHduX4GpKQiuw4vriuC6bm4EqckKcD1VokLOfO1vWXLNwikPrqtpOLieSlEhw8F17DVzpg24VkgUY+S8vsD1bty4sWZMyM9//vOK997xjnfwjne8o+b6hBB8+tOf5tOf/nTNeerr63n22WdHbNfVV1/NL37xixHnuRjdeeedgBd1sn79+mI8yYymn4QQY1IcKZvNsn37dmzbZt26dQSDweJ2HMcZ9WvKtm1efvll+vr6uOGGG6rGA42W87q0COS5FJ28GHh97Ngx9u/fz/Lly2ltbZ30mblCCCKRCJFIhMWLF5PNZunq6uLMmTMcPnwYn8/H1UtdogaAQAS8SJAK53URSNs4/jDCyVXMc7wrjQmc6k4hNANh5VC6QWoww/DB0V2DOQqhSrJKwcZSYJ11ZcXNelqVQ1JHmmVQtFosyHAwLIIBKC3qWOVaUNmhWJBqxRRFwA+u5wCvWkxR08hqUQJOX76Nlde79JuQ70oPd24DGJqNpQXRnVRlQci8XDMPlrXq16Ope25nNYKb2NH8+UztGs5pn1FZgLJ0urRw/fHaMwAEozDsoUOZAmP32+Y4Djt37iSbzbJ69eriCARN0zBNE7/fT1NTE67rVsRm+P1+6uvraWxsJB6PT4rig+dbsHE0JIQgFAoRCoWYP39+EfpXc2UXjmcikSirOVBNPT09PPDAA/zf//t/iyaBJ554YsTlMpkMf/mXf8kPfvADstksGzZs4Bvf+EbR0ACeqeG+++7jv//7vwmHw9x555089thjZa76n//85zz44IPs3r2befPm8fDDD/Pe9763bFsnT57kIx/5CD/+8Y9JpVIsXbqU7373u6xZs+acjtuM83pkjdX5P378OA899NBFnf/HHnuMf/u3f2Pfvn0EAgHWr1/PF77wBS6//PIR92ks++3jAq+vuOIKnn76aW655RY2bdrEZz7zGQBOnTo15pW9p7POF2BPBV1qAHvx4Z4pFSEyEsCeShEiJ0/2UxcPYCets+bTCCnAr9Hfn5lS4FroclqA6+WXN00Lx3U1zYDrGc3o3PX6178ex3H4P//n/7B3717A61/+4R/+4aS4mZ7R5FR/fz/btm0jHo+zevXq4o2bEAIp5ahHd6TTabZu3Yqu6yMWnxyNbVuWxfbt28lms0UofzaVwutzleu67N27tzjqo76+fkqYYobL5/Mxd+5c5s6di+M49PT0YOV2exOlwA2GvaKMFc5rAZpO+5kkZmMYn8zgCOk5sfNgI+eCCeQc8Js+OjoHcGyJL1kZExEMDv0mZqmE044oeUev/P0cdCNlf9t6sPKGftjpHQ6ORTwM3UPwWlQDw6URV1WKKYp4CHoK8Lq6M9kyIwTSfdh6qCp00PMfD4WoyMwuKOeLo6dSFQUhC5KGd56qxIcDBQAeAF2jVqdfGWbeuV0DXhvgWjViSQrrCMWpzGspkb/2SEcldOy69bWXvQjZts327dtxXZfVq1dXBUmlWdmGYRCNRpk/fz6WZdHb20tvby979+7Ftm3q6upobGwsQtrxllJqTGNDzlW6rtd0Zf/lX/4l7e3tNDc3I6Ukk8nUPFZ33HEH7e3tbNq0CcuyuOuuu7jnnntGNA586EMf4rnnnuOHP/whsViMjRs3cuutt/KrX/0K8B5W3HLLLbS0tPDCCy/Q3t7Oe97zHgzD4POf/zwAR44c4ZZbbuHee+/lmWeeYfPmzbz//e+ntbWVDRs2ANDb28urX/1qbrzxRn784x/T1NTEgQMHzqumyQy8Hlljcf4B/uiP/ojZs2df1Pn/n//5H+6//35e9apXYds2H/vYx3jzm9/Mnj17zmlEwVj028cFXn/hC1/g7W9/O3/7t3/LnXfeyTXXXAPAf/zHfxTjRGZ0YTofgD1VdEkB7LymA8BmimVgn9dvUdaacuDaTua8qJApDq6na3HGqQyugWkPrpWSY5h5PXXO82TSwYMHectb3sLJkyeLro/HHnuMefPm8dxzz7FkyZIJbuGMJptOnTrF7t27WbJkCYsWLaoArqOdO93T08P27dtpbm5mxYoVIzoDL7ZwYjKZZOvWrQSDwWIRyHNR4Ric67YLgDyTybBmzZppk98qpSSZTOKTXmew3VlIh/8qrP4+VCqLr4Ei5+zqyxCa5wFW5fOTTiRJDjgEcjk6+zIYgJHPy3aFBCGRUpAz/GQylbDTEUPXhahy3nIlo3NMXyXwTIkYylXF+6JqrmdVAr0VsrKYYjSIOj0UC6JVgdfKKGlblWtZRMM4vf1oys5vr7IDpvx+SFdvI4DPyKEQOFoAQ1TvmDtmCFKVBSEL0g0nvw+1r+mcL57f1xqfd9MAvfbnVeg26CFGgtcE/NSC10oYiJAfRy4G20FmuxBOKj/NJFd/C67ZUnXZi5FlWWzbtg1N+/+z9+ZxctR1/v+zqvrumb7mPpOZJGQyOcgxCRkVRcgaNLq68vD6oqIiikvwJ6Cg+/VgZZVFcZFLUWHxyy7ZXc91BY+NIAoSIM6RO5P7IJn77ru76vP7o7sr0zPdPTPJdGZ60s/HYx6QruvTV3XVs971eiusW7duSsJobFa2wWDAarVSVlaGqqr4fD4GBgbo7Oyko6MDu92uV2U7nc6LUg2d2HfNpTs/xldl/+IXv+C3v/0tDz30EMePH8fj8fDWt76Vd7zjHbz97W+nvr4egAMHDvC73/2OnTt36pXMDz/8MO94xzu4//779f4iYxkeHuaJJ55g27ZtXH311QA8+eSTLFu2jFdeeYWNGzfyv//7v+zfv58//OEPlJWVsXr1au655x7uuusu7r77bkwmE4899hh1dXV85zvfAWJ9Tl566SUeeOABXV7ed9991NTU8OSTT+rbr6urm9Zrk48NSU823v/Gxlis48GDB3n++ecv6P3/3e9+l7TtH//4x5SWltLS0sKb3/zmSZ9fNo7bL8q3/qqrrqKvr4++vj7+9V//VX/8U5/6FI899tjFGMK8RnZZkItjElsMhtAGggghsC52U7CmBIBAxyBymtup5iIJgY2ELrBFjuz5EgJb09AF9nB7L5HdryOOHEXqPowrcoiawi6WldpprPdQv7gYea7L+bjAFkLoAhvQBbYWVvUmjlKGA8BZIy6wIyMhek8MM9Q5yvCZkcn/zo4ycGYk58S179hQXlzPUXJdXMsGeV6L6zxzk89+9rMsWrSI06dP09raSmtrK6dOnaKuro7Pfvazsz28PDPATEnRRL71/v37Wb16NfX19SnXPZPy+tSpU7S0tLB48WKWL18+qVi5kMrrvr4+duzYQWlpKWvXrp1Wc7VExflU5LXP5+OVV15BkiTWrVs3b8R14vNx8uRJCpxFnBSr+evgZUiKAVUVhCKx53imLyYXI9HY+6QiIZstiEgEi92GGgzpzRXD8ZezIB79EFZBsViQUmReR8ZUTxhTyOlY88TE/098b4ViRPjPVXRrysQ8asl2rsozarBOaDQoyTIidO7zp6SI9JBs54SzPL7hIyApMhGjM+04AWRzvFliiszs2HY1IsZCoqkaQiYwmdAkY8pYEQCzIRwX9OkPAlVTAUqGQxLZbEj5HBNIEpNUTpuQbFbUgno0Y1FSfbeQzAhbKYo0iiIGUZQRsJnRHLWoBUsIFb07K+I6HA7T0tKC0Whk9erV51XpmKjINhqNWCwW3G43dXV1rFmzho0bN1JdXU0oFGLv3r28+OKL7Nmzh87OTsLhDI0pL5DEvmu2K68z4XK5+NCHPsS1117LBz7wAf76179y9dVX84tf/IKGhgb274/1IduxYwculyspgmPTpk3Issyrr76act0tLS1EIhE2bdqkP9bQ0EBtbS07duzQ17ty5cqkGInNmzczMjLCvn379HnGriMxT2IdECs0bWpq4n3vex+lpaWsWbOGH/3oR9N6LTQBqhA5+5dN/ZSt9x9iFc4X+v6PZ3g4dnHO4xkfhpWabBy3X7RWsoqiEI1GeemllwBYunQpCxcuvFibn/dMpQJbjgtFLVXn6znIfKrA7to3BMzvCmzv0UEKFrl1gT3XK7BHpvk655q4RhM5La6X5cX1nEQ2yLELofNcXGsoaBPaT83cuvNMnz/96U+88sorSQfNRUVF/PM//zNvfOMbZ3FkM8+jjz7Kt7/9bbq6urj88st5+OGHp3Sn4n/+53/yoQ99iHe/+93893//d/YHOgcJh8Ps2rVLj9LIdGvrTMjrsZEa69atm/JJ3flUXgshOHXqFIcOHaKxsZGqqqrzGfKU5HV/fz/t7e1UVFSwePHiOdeY8XyJRqPs3r2bYDDIhg0bCKoSHb0hJCkef6EJZENsH63FK6SDauy/kgSyxYJRCxOSTSiRMMhKfFpsHm843oxRllEsFiypdvdjpJuUyqiOeSysyRMaOhqMJsRwGApiQlgYJsZZSE47DMaeU9Rgm7CO2ILn3k+jMvEgamy0iJymqjlqKoBwf1JzyLEYk5olphaaEbOLTLdDykaJiHFiQ0h9uqQRMLuxyGFiZ1ipBmJCMQTTbsNoBS1DqLWQzOBwo6pW5GAP0pgqcyFbEDYPihSvuraAsJSjYkdEw8iKQJZ8SeuTAIFKxL4BIU/MxL9QQqEQLS0t2O12Vq5cOWNVymPjRQwGAzabjYqKClRVZXR0lP7+fk6fPs2BAwcoLCykqKiI4uJiCgsLZ2z/kdhnz6XK63QkMq8bGxtpbGzkjjvuYHR0VM8z7urqorS0NGkZg8GAx+Ohq6sr5Tq7urowmUy4XK6kx8vKyvRlurq6ksRlYnpiWqZ5RkZGCAQCWK1Wjh07xve//31uv/12/uEf/oGdO3fy2c9+FpPJpOcaT8Z8qbweGUl2AGazWe/pd75k6/0HKCkpmTA9sXziv5O9/2PRNI3Pfe5zvPGNb0xq/p6JbBy3XxR57fP5uPXWW3nqqaeSrpZ99KMf5eGHH56TXWxzkUtJYOcCYwV22D//I0REWM0pgW0utSEbpyaR1ECUcLwCZ64hWw3YU4hri9uS0+K6YR6Ka0VhXohrIQSuN1XPW3GdZ25iNpsZHR2d8LjX602bK5yL/Nd//Re33347jz32GFdccQXf/e532bx5Mx0dHRNOcsZy4sQJPv/5z3PllVdexNHOLUZGRmhra8PhcLBmzZpJK5IvVF6Hw2Ha2tqIRqO84Q1vmHCyN5Pb1jSN/fv309PTQ1NT07QyR8czmbxOyKfLLruMqqoqJEmaF+I6GAzS1taGyWRi/fr1GI1GrMCVBRYOD5kJAYWFFqKJbOXxjRtlBdlsJRAMIxUUIkXDmE0KCIHVEvusibg8VZEwKgYi0YnH82MrfMNiYub12CgRKUU+sSYraN4wStw7CEVhgrx2FSD6epEUGU1JnbWbiAWJKhaM0sTPg+SwoQ4YUUQkbSSHZraCF6Q0VctmYwgNGWFIf7ytmaygqqSL9DAaIkTTxI4kCFuLsUrpq31lkxSv3E49TiEbiFhKiQbPYBgn8kVERbiKMMiDIIMwulClQlAFUngUTCZkKZC0jEQICRnJKCGJIJrsRmBA0nzI+NGkAsLWtyLkyXNjp0sgEKClpQWXy0VjY2PWJO/YeBGj0agLNSEEwWCQgYEBBgcHOX36NLIs6/EiHo/nghq4JZo1zuV90te+9jUeeOAB/d8PP/zwhHkSGcBzGU3TaGpq0nOS16xZw969e3nsscemIa/nR+Z1TU1N0uNf+9rXuPvuu1Mu88UvfpH77rsv43pz4f0fyy233MLevXv1QuSpkI3j9osir2+//Xb+9Kc/8etf/1q37C+99BKf/exnueOOO/j+979/MYZxSZBJYA+/1oViVOaFwI5dsZ77XEoZ2IpFQQ3mjsAOdfkmn2+OkxDXcgpxXfc39XlxPYdQFKiqZF6Iay2izXtxnc+8nnu8853v5FOf+hRPPPGEXoX86quvcvPNN/O3f/u3szy6meNf/uVfuOmmm/j4xz8OwGOPPcazzz7Lv/7rv/LFL34x5TKqqnL99dfzj//4j7z44osMDQ1dxBHPHBciIzo7O9m7dy/19fVpY0LGcyHyemRkhNbW1gmNIKfKVKM74JwkV1WV5ubmaUny6WxbCEFHRwdnzpzh8ssvp6ioaE4LoukwMjJCe3s7xcXFNDQ0TBR6ifxoDVRZQVZVLPHICyUuXoUkIxuNaEJgMFlQQ2E0JVaBHVYFVsAQP8cS8WTOSIpjlLExjqkyr6NCyThdNhgQYxpBpqp6lmQZLaQi2WQ0g4kJHRyJx4KoAaIGG6l+uSVZJmxyYQ31YpBTi2HFHBtrOrktS4Kg2ZW2MhsAozHeJDP1d9GkhAiZCkjXTBFA2Oykq+wGkCxGQjiwMFGkhKQCJKsJp3kEYS4k4lORe7uRHBZkswJWG7I8prklKooYQpPtSFYTAgOqVAIijCyGkQANO5KkIonYcpJ2rv+UqpQTNl0B8oV9j1Ph9/tpaWnRP+cX8/s7virbbrdTWVlJNBplZGSEgYEBjh8/zr59+3A6nXpV9nTjiFRVnfNV17feeivXX389X/rSl2hsbOTmm2+eME99fT3l5eX09PQkPR6NRhkYGKC8PHWUTHl5OeFwmKGhoaTq2+7ubn2Z8vJyXnvttaTluru79WmJ/yYeGzuPw+HQf2MqKir0DOUEy5Yt4+c///lkL4HOfJHXp0+fxuE4d5dEpqrrO+64g4997GMZ15vN9x+gt7c3abnzef8TbN26lWeeeYY///nPVFdXZ3xeY8nGcftFkdc///nP+dnPfsZVV12lP/aOd7wDq9XK+9///ry8nmHSCWyhCdSIOi8EdkUFdHbmBfasMk5g1//NIo5tP5o7AjvHmUxcG8yGvLieIyTEtdkszQtxLYSY1+I6z9zkoYce4oYbbqC5uVmv2opGo/zt3/4tDz744CyPbmZIZJR+6Utf0h+TZZlNmzZlzCH8+te/TmlpKTfeeCMvvvjixRjqnEEIwaFDhzh9+jSXX355xur08ZyvvO7q6mLPnj3TEuXnu+3R0VFaW1txOBysXLly2pI8FankdTQaZdeuXfh8PtatW0dBQcG8Ede9vb3s2bOHuro6Fi5cmPJ5JWI/BrxhXAUW1HCYcDxWwxh/zU3x/2pCQjJbEH4vZpsNNRxGjZ9SR4SMGTDFGyCG1InbGvuuS4YUv5vGsZXXE6vTJIMR4T0natP2zEm8xYoRCE1cTzwWRFPSS9SouRA1MoJBTn0+YjTEmyVmyJuOmBzIKRpCJlCMGmqGi7qSJKFaCoCh9PNYzWjIyCkkfVByYLSaMSlhwqICMTCMYbQPyW0jrDiQrRZMSiS+LTAWKFBQiRaIgMWAGA2i2T3I2jBS/N3TpEIkEUIS4Vgtt/ACIDASlYuQ0JKEdQJN9hC2vAGkmb9byOv10tLSQnl5OZdddtmsfn/HVmWbTCYsFgtFRUVomkYgENCrsk+cOIHRaMTj8VBSUoLb7Z40yzpReT2XKS4upri4GFmWqa+vp6GhIeV8zc3NDA0N0dLSwrp16wB4/vnn0TSNK664IuUy69atw2g08txzz3HdddcB0NHRwalTp2hubtbX+41vfIOenh79N3H79u04HA5dRjc3N/Ob3/wmad3bt2/X1wHwxje+kY6OjqR5Dh06xIIFC6b8WsyX2BCHw5EkrzNRUlIyIbYjFdl6/wH27dt3we+/EIJbb72VX/7yl7zwwgvTbtaZjeP2iyKv/X7/hEwVgNLSUvz+uXkrfq6TSmAD80Zg2+0SFRUiL7BnmzEC2+Ky5AX2RWIq4trf58dQOPdvpb+UxHUkKqhYYM15cY3EvBfXAlmvnMvGuvNMH5fLxa9+9SuOHDmi3265bNkyFi9ePMsjmzn6+vpQVTVlDuHBgwdTLvPSSy/xxBNP0N7ePqVthEIhQqFzImtkZGTKJ2RzjUgkwq5duwgEAmzcuFHPEZ0q05XXQgiOHDnCiRMnpi3Kx5MQyEKItJKpp6eHXbt2UVdXx6JFi2ZMRo2X136/n9bWVkwmE+vWrcNsNs8bcX369GkOHz5MY2Nj2ko2gEKh0tnvRwgZxWoj6h1Fjku0YPyl8oY17MReP6PNBr5hgrIJYzikV26LuAT3BQSOMf8eizymqbmcIj5BGSOs5VRyWzEg/BGEqiEpMlIaMSwSy6apepZdBUQHh+OV2akRZgvRoD2tMDAZQmiSIWVmtr4OkwVDBnltNkQIaJkjISVr+ukB2Y3NqiGkIryiAHm4H2ukH8lqJCC7MVgNGOOV4yYpCEVmKKoi6JOI2NwIZKToAEbDue+E2juE7HGAJCE7rKANIJDRZBeaMCPjR0pR6a1JNhStD4koAglNdiIwIYkAQrYRtlwJ0swfL42OjtLS0kJNTc15X1DLJmOrso1GI4WFhVRXVxONRhkaGmJgYIBDhw4RCoVwuVx6VXaqaFlN0+Z0s8ax+Hy+jH0Xli1bxrXXXstNN93EY489RiQSYevWrXzwgx+ksrISgDNnznDNNdfw1FNPsWHDBpxOJzfeeCO33347Ho8Hh8PBrbfeSnNzMxs3bgTgbW97G42NjXzkIx/hW9/6Fl1dXXz5y1/mlltu0SuGb775Zh555BHuvPNOPvGJT/D888/zk5/8hGeffVYf32233cYb3vAGvvnNb/L+97+f1157jR/+8If88Ic/nPJroJHjlddZNE3ZeP8T2dwNDQ0X/P7fcsstbNu2jV/96lcUFhbqedlOp3NKd4Bl47j9osjr5uZmvva1r/HUU09hscSkaiAQ4B//8R+T7H6emWW8wC59ex2yx4IkSQSODOoZ2PYVRdhXFCf90HX++/7ZGnZGxgvs5auUjE0cX/yt9yKPMD3nI7DdJ49RetdXkP0Bfn3/D2Zl3JMyTmA3XNeoV/tGwyoDp0fAYsC9phxPjYMjv0h9Ap5nashWA46GYoQmMFoMlC52I6+tmNCcMRfE9bX3f5W+h79N/TwQ11e+faI0Gd+cMRfEdcWHY1fkhaoxsqOTcKcPZAnXm6owldnzFdd5LjqapvHtb3+b//mf/yEcDnPNNdfwta997YKjE+YDo6OjfOQjH+FHP/oRxcXFU1rm3nvv5R//8R+THhNz5MRyOsJldHSUtrY27HY7GzduPK8M1enI60SjP6/Xy8aNGyksLJz29sZvG1KLGCEEx48f5+jRo6xcuTKjdD0fZFnWn/fAwABtbW2UlZWxZMkSFEWZc+LrfEhU5Hd2drJ27doJza3GU+awUOawcHAwQFRRMBsVhC1+HBWXbiJR7SlJYLIQDASRzRYUNYrNYoplX5ti72VUi72GWoqLldKY/GfJmCIWZMxnOVXmNUo8X9sfQSo0oyipP8OSzQJaEMmQ/rgjZHZnbKaoGGVUQ+rMbIi9FAFbGQVS+n2IZDKkjR0BMChR5Azb8CnFFNg1/NIColEJo68LqxLUp1ksAkWOVU4XSEPgVhCiBO+IAdXuASmAkeTzQbVrAFOJB4s0EB8EBEQBmj+MHPJhcdgnRJ1IaGhIKKIPCRVNsiMkGxBB1obRZBeyNqJXZ0sIJC3WxFFVKgmb3wDSzKuXoaEh2tra9DsL5jqpqrJLSkrQNA2fz8fAwAB9fX0cPXpUr9guLi7G5XLp+665XnmdwO/3T3pR9emnn2br1q1cc801yLLMddddx0MPPaRPj0QidHR0JBV8PvDAA/q8oVCIzZs3873vfU+frigKzzzzDJ/5zGf0xsU33HADX//61/V56urqePbZZ7ntttt48MEHqa6u5vHHH2fz5s36POvXr+eXv/wlX/rSl/j6179OXV0d3/3ud7n++uun/BpoWuwvV8n22LPx/kOsf8qdd955Qe9/Ih1jbHoGwJNPPpkxFiWbx+0XRV4nms1UV1dz+eWXA7Br1y4sFgu///3vL8YQLlmm0sQxcDB2W9N4gT1XSdfEMZ3AnktMW2C/tYnO++6h9K6vzNaQp0aaJo4Gk4KnxsHA6RHUuMiWDHK+Avs8SVRcJ8S1u7oQWZEniOtciQrpe/jb1F++MOfFdSrGi+tcigoZL66db6q85MR1NjP6crkCZTb4xje+wd13382mTZuwWq08+OCD9PT08K//+q+zPbQZp7i4GEVRUuYQphKYR48e5cSJE7zrXe/SH0tU1BoMBjo6Oli0aFHSMl/60pe4/fbb9X8nqnRyiURsx8KFC1m8ePF5H7tOVV4nKpPNZjMbN26ckQahCfmiqmqSvFZVlb179zI4OKhXWc00icrrM2fOsG/fPhYvXkxNTc28acyYeA29Xi8bNmxIWb2Zlvj7EtUEYVVgAmwWY3xSfJqQkM0WiIQRVjuRUAgNBUs0yvBIhCLOVVynqrxWjOdeYylF1fNYeS2bJv7GioS89oah0IwxTWSH5C6E/iAphqCjmgshQzNFozFC2JC5KjpqdQPp+8goRg2DHEk73auUodhNjGilGCKjWCK9iUJ2vEoZNksEWRYYGImdLLmsaMMaw34jxrJCJGlowjq1zn5s5cXIciz3NSwshFQLkiJhGO7DXOxEGve0rZIXv2TE4jJAKIwWCiObTYiohmSQGRhVcNkHz/XvFD4QseetyiWAhia74wL7nKyPGmqJmDeS8Y04TwYGBmhvb2fx4sXU1tbO+PovBuOrsh0OB7W1tUQiEQYHBxkYGGD//v1Eo1HcbndO3Rni9XozVl4DeDwetm3blnb6woULJ1xgtlgsPProozz66KNpl1uwYMGEWIjxXHXVVbS1tWWc553vfCfvfOc7M86TCU0Tc/su8knI9tiz9f7X1tZe8Pt/voUN2TxuvyjyeuXKlRw5coRt27bpJeMf+tCHuP766/OVMxeBvMCeW5yvwJYj0tze+U9RYOcjRM6PsVEh80FcNywtmRcV16nIi+s8eWaOp556iu9973t8+tOfBuAPf/gDW7Zs4fHHH8+Z6qupkohteO6553jPe94DxGT0c889x9atWyfM39DQwJ49e5Ie+/KXv8zo6CgPPvggNTU1E5Yxm80ZGw3NZcbGdqxatSplJOF0mIq87uvrY9euXVRWVrJ06dIZ+8yNrbxOEAwG9RPJ5ubmrL1Psixz9uxZhoaGWLlypZ7NOh8IhUK0t7cjyzIbNmyYdkV+4hzIG1T1fPFgNBYBYo6LZJPJgKQoaAKMcYmtmC1o4TCmeJNH5Pj7O96QMnlsCGOiQlJmYiuxxzRfGCQjBjlN5bXDhjpoSluZDYDRlDZWBGLNEoNGKxBMvw6rlUzyOmpxM2quQI4GsYZ7UMY0Xhw1VFJgDiDJYawyYICIsQjR2cmoZqWgRkNOkbctRv24KouR5CFUYcArHGhIWBkl4hdYyz1JrtgkBTEZgoyKYkyFMlrvICFHBYpVwizFntuoKKbA2hf7DFjN6GeUikRUrsDhiBBVRzGNyw8PRp2YDb36/AIJTXIiJBOa7CJqXhsrUZ9h+vr62L17N0uXLqWqqmrG1z8bjG/6aLFYKCsrQ1VVfD4f/f39dHd3EwwGefXVV/WqbIfDMef2YUIIfD7fBd+lk+vMl4aNeaZONo/bsy6vX3nlFX79618TDoe5+uqr+eQnP5ntTeZJwXQFdi5wqQns+mMDOZWBnU5gk8/AnjbjM65LF7tzXlzP14zrXBbXQF5cx8lmg5m5vAufi5w6dYp3vOMd+r83bdqEJEmcPXt2Wl3Pc4Xbb7+dG264gaamJjZs2MB3v/tdfD4fH//4xwH46Ec/SlVVFffeey8Wi4UVK1YkLZ+IRxj/eC6QqXgiEomwe/dufD7fjMR2QEwgj83/HosQgpMnT3L48GGWLVs245+1RJVzQp4PDw/T2tpKUVERy5cvz1qmazQaxev1IoRg3bp1FBYW5kTRylTwer20tbXhdrtpbGw8r5Nku9A42u/HKMsYFAMIgRSvdA5ENJyALyxi2deKjNFuQwwNxCp2wyGMCXmdofLaaIz3HELSc7XHkqisBlBSyu1440hfGM2QPo9akmXCZk/GPGp5kuMTSZLAYiejvLbbGZWtWMK9GEXyfCPGGhwWLxAABTSTk5GQGfvZw/gkG466wITVGQ0aqpBwLXCgCRWfcKJixIQfi+RnaNSMq/pcMzRFilJALP5jRBRjlAbRXu8jWlGF2Xiu4ntEK8Ih94EiQbkHW1xCB0UB4QAYrKmjTTRvFENhZ/wFi+VaC8mOGg0SjmgUmIeTXzMEkhgmYlhK1Lwm/et2AfT09LBnzx6WL18+47FCc4Wx8SJGoxGTyYTRaKSzs5Pq6mrsdjsDAwPs3r0biFWwFhUVUVRUNCN3x8wEfr9/0srr+Y6mCdQcPvCd095ljpLN4/asyuuf/exnfOADH8BqtWI0GvmXf/kX7rvvPj7/+c9nc7N50jAdgZ0rXFICO06uC+yejv58E8dpkKo5Y6qM67y4nn1yXVzLBjkvrvPMOaLRqN4vJYHRaCQSSX8bei7zgQ98gN7eXr761a/S1dXF6tWr+d3vfqdXGZ86dWrOVZhlG6/XS2trKzabLalr/YWSrvJa0zT27dtHX18f69evnzQv+UK2r2kanZ2d7N27l8WLF7Nw4cKsyeRgMEhLSwsQe44nT56ktLSUoqIivco4V+nv72f37t3U1tZeUMO6aqeFaqeF/YMBhFAR0TAF1nhMR6KaWq+xlRBGM6FgEKPNhqxGUMxGEOJcA0d5opxOHBeoaZr3KnHxFkVJXbEbl9uqX4MMWdEAUXMhVin9QZTREEbV0r/3Agm1oJCQFsasjSZPE4JR8wJc5lj0kDBa8VNGNKxR0HeYMBYcVclZ07KkUWgOoBlNOGo8BEQBESwYCGMltp6hgB13bWl8foGd4fj2YEiUIUlDqN0DSCUexu4KR0QJDqkXbEBtKQoRwsJCkAJUVcah9KV8jmFhxmHrj71eqow6GkEJjKCUu5AkCaUweX8jCz8IPxhKsMuDqHIRmiaQtBEM8QiXo50ORlQrxcV9uN3uGb0Y1dnZyf79+1m5cuUFNY3NNQKBAG1tbVRWVlJfXw9AeXk5mqYxMjLCwMAAp0+f5sCBAxQWFupV2bN5gc7n8027kfB8Ix8bcumRzeP2rB6p3Hvvvdx00008+uijKIrCvffeyze/+c28vJ5FpiqwZUVGU3NDKuYF9hwkg8D2Hh2kYJE7L7CnQCpxjSZyV1w3lNC40M3SvLiec8gGGVmR8+I6jsjibY5zpTleriCE4GMf+1hShEIwGOTmm29Oqmj6xS9+MRvDywpbt25NGRMC8MILL2Rc9sc//vHMD2gW6enp0aXkkiVLZlRCpJLX46M7xp+AzSSyLHPixAm6u7u5/PLLsyqihoaGaG1tpbi4mHXr1uHz+ejt7eXo0aPs2bMHj8dDSUkJJSUlWX3O2eDMmTMcPHiQZcuWUVlZOTMrlWSEYkAE/ISiElbAao1nX8djNiJCwmK2QCSCsNqIhsOosgFrJKLHhogUDfoMxnhTR5HmGCEeCxJNI7eleHxJNAySqQBIfwworHYkaTjtdKNBI4wdmFgBLVQNr30hHuMwYCAoqgmrJpTwCLZQN5GggsNxTmhLEtgYQTOBwIjBXciIKEYhipVhZEmgCRgNF+KMJxpZJS/WeDPFsDDjw40sjSDCEf15QkxceynGJXVDAVDgIRqV8EluYq0UFZxSz8TnR5AQBbgNPahCwSvcGEYGMckBpAIroxTHqrHjGBQNg0tBOF2xjUoSqk9FsjuQ49EoAtDkEhQtlqetaP0ogJBBk5yEDYswutyIvj49q9nj8VBcXExxcfEFfb/OnDlDR0cHq1evpqio6LzXk2v4fD7++te/UllZmdTnIHFRwGQy4Xa7EUIQDAYZGBjQZbYsy7rI9ng8F+1CXTgcJhwO52ND8rEhlxzZPG7P6re3o6OD//qv/9J3LHfccQdf/epX6enpuaSuFM41piKwE3lsuS6wc4FLTWCLsJoX2FMgnbi2uC15cT3HUBTmhbgWQuB6U9UlL67zzC1uuOGGCY99+MMfnoWR5Mk2Y8W0EIKjR49y/PhxVq5cmZVb48fL64sV3QGxyqRoNEpfXx9XXHFFVgVHorK7vr6empoaZFnG5XLhcrlYsmSJLrK7urro6OigsLBQF9kFBQVzNlYk8Rk5ffo0a9aswePxzNzKZQkkmVBU08+JgtHYMbclHg1iMhpQTGaEGkU2xbKvZaMZNRxGSuT2GlPJ69jrGdHSyOm4XEs3XY5XZgvFQMRWAnSlfxoWBYGExMTzBS2sEnBWU2jwERYVBDUrciSALdKDFA4RVU0Uus7JaYvkw2LwEVUUtEEQZjOjwoOVYQxS7HukCpmgKMQej2B20Bd/3MCIcKJiwm7onTAWVciEseGWusAKIiozMgQ4izHhJ4qFQim5ctpgENjFIH7cOOjBLxxEMWMM9mO1amgCfHj05RRJpYBBcIJQzXgjTjBCQLVjkX16kbvQBGrPMIZyV2w5uwL4YnEh2BGSAUVL9ZpLRE1LEcZ6SkqgpKSEhoYGvF4vfX19nD17loMHD1JQUEBJSYme1TzV79epU6c4evQoa9aswe12T2mZ+UBCXFdVVbFo0aKUr9f4rGy73U5lZSXRaJTh4WEGBwc5duwY+/btw+Fw6DLbbrdnbf/m88UuduQrr/OV15ca2Txuz6q89vv9OBwO/d8mkwmLxYLX683L61kms8CW8Lb1zAuBLUGKw7W5x6UksBWLghrMC+xMZBLXdX9TnxfXcwhFgapK5oW41iJaXlzHyWdezx2efPLJ2R5CnotMNBpl9+7djI6Ozli+dSrGyuuzZ8+yb9++rEd3QOz299bWViRJoqGhIWvPb2yDyxUrVqRtzGi327Hb7SxcuJBwOExfXx+9vb0cP34ck8lEaWkpJSUluFyuORNZo6oq+/btY2RkhA0bNsx4rqw1EuXksB+7WUaOy+SEkPaFNRzx/9okCVmRMdltCN8oftmEEg4hx6urDcrEU20lfoyQrrJaxGNxImkqs2VjTF5rsoGIzUU6ea36IxiLzahyCQGtAKJhrOFuDETQ/CE0UwF2Q0ywmaQgJiUICgTNZRhOnUCzKkSECaN0Lgs6IkxEMWOtKkYBzAygCQmfcBHFiIRIqmTWnxMSBiI4pP5YhXLfMMOaHUuJCyNBwtgpkM5FV0oGBYcLomKQEIUYCMeruMPYGEGSIKpCSHZSIMXyrm3x2BGsoA2MMFywEJNRQxMSsnTuh1dTQfSNUFgWf30ViAgjQeFADvlQAj4scXE9FkkEELIVg9aJwIAqO2PvhzYKRImYN6Iaa5OXkSQKCwspLCykrq5O/3719fXpEVCJiuxM8T3Hjx/nxIkTrF27FqfTmXKe+YjX66WlpSWjuB7P2KzshHsqLi5G0zQCgYBelX3ixAmMRqMusmc63iUhr/OZ13l5famRzeP2rN838fjjjyddcYpGo/z4xz+muPhcU8DPfvaz2R5GnhSkF9guhl/rRDEqOS+wKyqgszMvsGeVcQK7/m8WcWz70bzATsNk4tpgNuTF9RwhIa7NZmleiGshRF5c58mTZ1bx+Xy0tbVhNptpbm7OauMtRVGIRqMcPHiQ119/ndWrV1NSUjL5ghfA4OAgbW1teoZ5tmSwqqrs2bOHoaEhmpqappz7ajKZqKyspLKyElVVGRgYoLe3lz179qBpGsXFxbOekx0Oh9m1axdCCDZs2JCVz0hdkY26Ihv7BgPIBg0VKLDG7+hMZF/rzRhlNIOZSLAXY4ENEYkgG40gtNSZ14bY+5Au81o2GCeZHqum1hQDZ+3NeNVaXNETuNTTGEUs/kMbDiCcbixKrIFioTIYb5hYyLBWhK13b8rf9pCwISEwLCjDAAgRJiAcRDAjEcVECKuUnH0tSwKDCKIQwSL5CAo7xtPHibo8mAoNRLCgoWCTYnJZkkAqduIGwiJCkAI0DHiFGxtDumgOhUEz2rBLQwBY4vEiEVVGfv0sI8WLcNiSxwIQiYCiarhNMamtCgNe4YgL9AByMIC5zJW0jFGKIIshwrIRs1NG7feiFJ3zFwIFITtQtFg2tkRU/3+BgZDlSoShIuX7NZax3y9N0xgaGqKvr0+P73G73XpVts1m0+8ueP311/Xv8aVCQlxXV1dfUI792Kpso9FIYWEh1dXVRCIRhoeHGRgYoKOjg3A4jNvt1i8kWK3WCxq/z+fDZrPNmQt+s0VeXueZSbJ61FFbW8uPfvSjpMfKy8v5t3/7N/3fkiTl5fUskk5gC02gRtScF9h2u0RFhcgL7NlmjMC2uCx5gZ2GqYhrf58fQ+Hc6KKdiUtJXEeigooF1pwX10jkxXWcbGb05fPz8uRJTSAQYMeOHVRXV3PZZZdl/aRfCIHf76e3t5fm5uasV8i9/vrrHDhwgKVLl1JbW8urr76asmHkhRIMBvXK7vXr12M2m89L/CiKoseHCCEYHh6e9ZzsxMWNwsJCVqxYkdVoFyCWfS0rIAT+qMAO2Cyx30UpLq/DGpjMFkQkAmYLQo2gFNhRQ2GENHF8ijEhr1OPXbHEJHk0zXQAVVIQsgFNMjJkWMiQYSEIgV3rwam+ThmvYSicKN+CFGKXhzHUx84hgsJOGBsKISQERkJJldaSRKyRoijAQASBzIgoxt59CLnEjaRIBIQdBRWzFKs0tUi+eMNE8AknUUwoqERFUI8XAQj6BZJVpiAupwFUoTAatmLrPEKoqAqHaaKcVjUJxVmAx+7Tq75VDJjxIaERjUYxlrjOvZ5SlAIG9KpxSYZI5xDR0kqsih+IVV5HsWI1jQBSkrjWQqBZS2KV18DYb5LAQNj6ZoQy/TvKZVnG4/Hg8Xi47LLL8Pv9+l0Phw4dwmq1oigKwWCQtWvXXrLietGiRTO23vFV2VarlZKSElRVxe/3MzAwQHd3N4cPH8ZisehV2edz14nX681qLEmukM+8zjOTZFVenzhxIpurzzNDpBLY5dcvQ5IkAkcG9Qxs+4oi7CuKk3bCnf++f5ZGnZnxAnv5KiVjE8cXf+tN+fhscD4C233yGKV3fgU5EODX9/9gVsY9KeMEdsN1jXr1cDSsMnB6BCwG3GvK8dQ4OPKLg7M84IuLbDXgaChGaAKjxUDpYjfy2ooJzRlzQVxfe/9X6X/kfurngbi+8u0Ts+rGN2fMBXFd8eFGINaAaWRHJ+FOH8gSrjdVYyqz5Suu8+TJM+vYbDaamppwuVxZ35bX6+XAgQMAbNy4EaMxe/s7IQQdHR2cOXOGtWvX6o3WZFlG02b2Yn0it9vtdtPQ0IDBYJgReSJJUlJOdkL6J3KyCwoK9HiRbOVkDw4OsmvXLqqqqpKatmUVSUKVjYhwGCXeqNEfETgBq2VM9rXFAtEwUqELEQ6jSka0cIiwOvHYQDHKqKSvrEaSiQoprdwGUGUFTRn3mZUkfEoZPqUM688ewldejfaBj+HiLIX04seFlRGUMQLZIvmw4MMnXCiECFJIUAgKIj1Ippgm8AknFnwoUuwgzUQAyj1oUcGQKEdGxcbEppBBr8BsD2CPN4zU40VUiYKew8jFxZik5EaRiqRikKLIRU4K7Wq86tuEkSBWyUtQ2JAII7tix2ayJLAzBEBIWIlgJRL2YRrtRy5xkTjtCwkzAkOsatwKWF0Y8RMWFoIRM5rRQiETs7iFECArGOIZ1wIjqhyLRJW0IGHrGxDKzDROtNls1NbWUltbSyQSYffu3QwPDyPLMi0tLbpILS4uzuodKbPN6OgoLS0t1NTUzKi4TkWiKttoNGIymXA4HNTW1hIOhxkcHGRwcJD9+/ejqmpSVfbYRnTp8Pl8l3xkCIAqBOpcLrCbBDUvr+cUs3O/V545x1SaOAYOxrLIxgvsuUq6Jo7pBPZcYtoC+61NdH7rHkrv/MpsDXlqpGniaDApeGocDJweQY2LbMkgXzIV2ImK64S4dlcXIivyBHGdK1Eh/Y/cT/2qBTkvrlMxXlznUlTIeHHtfFNVXlynIV95nSfP7OB2u2PCKIv09vaya9cuysrK6OzszKq4Tkgov9/Pxo0bk2TG+IaRF0pXVxd79uxh4cKFLFiwAFmWs3a8brPZWLBgAQsWLEjKyU7kyJaUlFBaWjpjOdmdnZ3s37+fpUuXUl1dPQPPYGoowTA93iiuAmVC9vVoWKOQePa1oqDIMka7lcjICMJkRguHiRC7w2ns+2A0J+R1ejkdFXJ6uQ1okpIykkSfLiuE/RoDLKGHJchEcNCNm7M4RWdSdfWoKMLOALIkMBOTyUKRCQ2F8Ttr48J74kFa2KfhcPSiSCpCEG+YGBPNpu5TGEs8KGO2kxDNXqkQuchJWJUYEUUYiGBlGEmKrcOk+JAKYlXjVkZI1I+PCg8aCkQ0TASRxjTDDMQrw+3SUOxkCRdRYcQnHKhImFPEnUAsi9tiCGKShlGFgj9sQ/aPYjJryFYjCJCN585FJCIoWj9CshCyXoVQXGnfg/NF0zQ6OjoIBoO84Q1vwGw2MzIyoudk79+/H4fDoceLzOWmqtMlIa5ra2upr6+/qNse3/TRarVSXl6Oqqp4vV4GBgY4c+aM3nQzcedJuqabidiQ+fLenC/52JA8M0lunHHnuSjILgtycUxii8EQ2kAQIQTWxW4K1sQyAAMHB/Ht7cv6icVMkRDYSOgCW+TITighsDUNXWAPt/cS2f064shRpO7DuCKHqCnsYlmpnYq3NtHzrXuQ57qcjwtsIYQusAFdYMsGGTWsYl/kRjLM/13U2KiQ+SCuGxpK8uJ6DpIX13ny5LnUEUJw7Ngx2tvbaWxsZNGiRXrWfzbw+Xy88sorCCEmiGuYucrrRC7unj17aGxsZOHChSiKctGkSSLH9/LLL+ctb3kLDQ0NaJrGnj17+NOf/sSePXvo6uoieh4/9on37ODBg1x++eUXVVwDNJQV8NZFLkwmA0UuGwB2WyI2JPb6isR/kdAMZrRIBMVmRUTCSBYrkXDyeyxJUqyyWkp//BAVCmqKyJEEqqygjq+8HoMmKWjyObmrYWSIao6zgXb+lsGfvcrooWH6RRUF9Cc1NASQFBlNBRddWCQ/QVHAiCjBLxwIAZEz/ZgLZb2KW5LAJo3gkPpi0RxWMwFvrNJaE+c+h17hxib7kMxGrFaBQ+rDJg2jYmJQlBPFSKqgR59wYmMEp9SL0xbL8faqTkZEEaPCHY87CSUtY5AiGAhhZwQzXvzCyYgoJhyKjSeoWZHRMMmx5RRJxWbyY3Ep584VNQ0takoakSbZCVmvyZq43rNnD6OjozQ1NWGxWJAkCafTyaJFi9i4cSNXXnklVVVVDA8Ps3PnTl588UUOHDhAb29vVmKILhYJcb1gwYKLLq7HI8syiqJgNBqxWCx4PB7q6upYu3YtGzdupKqqikAgwK5du3jxxRfZu3cvXV1dhMPnLtb4fL6kvm+pGBgY4Prrr8fhcOByubjxxhvxejPfDR4MBrnlllsoKiqioKCA6667ju7u7qR5Tp06xZYtW7DZbJSWlvKFL3xhwv73hRdeYO3atZjNZhYvXsyPf/zjpOmqqvKVr3yFuro6rFYrixYt4p577pn276WIy+tc/csVb3SpkK+8zpPEdCuwc4FLrQK7/thATmVgp6vA5hLIwB6fcV262J3z4nq+ZlznsrgG8uJ6mqiAmqVd6Nz/NufJM/9QVZW9e/cyODjIhg0bcDqdhEIhXV7PtOjt7++nvb2dqqoqli5dmnL9M1F5rWkae/fupb+/n7Vr1+J0Ome10m98TvbIyAg9PT0cO3aMvXv3TisnW9M0Dhw4QH9//6w3qxOSjIifNwSigkLAZjHp0yCWfW00WxCRMLLFBmoEQ4GNaNiHyZwsomOV1Rkqr5EzymtNNkxaea0p6U7zJYJnR4mYvXQveQNn8OISZ3FxlgL6kCVB+PUBrNUefQmL5NUbJg6LUmwMEPRJmApkFOncMfqIKKaQPiSnnQIEMKQ3TAxjooBBZGniMX2AQpx0I0sCDQmte5ARZw1Ws0oECzaGk5aTjAYKGMYnXFjwEsaKXzgxEsLCKJI0Me5EjzYxQ6gvSMhThIKKIkKMPSWM+DUUY+w9lQwKEmEEZlS5ECEZiZjXg2xL+9qfL6qqsmvXLsLhMOvWrUsbDWI2m6mqqqKqqgpN0xgcHKS3t5eOjg5CoRAej4fi4uKLmkV/oYwV13V1dbM9nAmMr8q22WyUl5ejaRrDw8MMDg5y8uRJ9u/fz/bt24HYvtBmy/w5uf766+ns7GT79u1EIhE+/vGP86lPfYpt27alXea2227j2Wef5ac//SlOp5OtW7fy3ve+l7/85S9A7HO0ZcsWysvLefnll+ns7OSjH/0oRqORb37zmwAcP36cLVu2cPPNN/P000/z3HPP8clPfpKKigo2b94MwH333cf3v/99/t//+38sX76cv/71r3z84x/H6XROq19dPvM6z0ySVXl99uxZKisrs7mJPFlgOgI7V7ikBHacXBfYPR3987qJY6rmjKkyrvPievbJdXEtG+S8uM6TJ09OIEnSjFdCBwIB2trakGWZ5uZmPa800ewvGo3OaIbsqVOn6OjoYNmyZRkrhWVZviB5HQ6HaW1tRdM0mpqasFqtc+oW9UTFqNPpnHZOdiJuJRKJsGHDhtmXcLJEOBo7cZbi0tgX0XByTmIbjQZkczz72uRGhCOokolISMSP0c8REQpahjiVaEyrpp0eq6xO/5utTjI9ioyIV26HKKCby+jmMhTCFIoeqn2/RI0IvbkkgBAwSjFOqQeqPBgBTYBPuNFQUJFwSRNzoxUpiiZkPFKXHi9iPn2EYHEldlv0nPCOb0qWBJS5ceFlVBRhJIiXIgwirMeLQCxGxM4QsqRhZRQrsViQUFgm8novoq4ImHjuEPTLmFwmzHJ/7LUSCl7hRCAhRYPYTF49IiaBRAgJG2HLm0Ca+c9iNBqlvb0dIQTr1q2bcpSRLMsUFRVRVFSEEAKfz0dfX5/+HbPb7brInu0LW+kYGRmhtbV1zorr8Yxt+gixO088Hg/19fUEAgGOHz/Of//3f/Pyyy8jSRI33ngjW7ZsYdOmTTgcDn09Bw4c4He/+x07d+6kqakJgIcffph3vOMd3H///Skd2vDwME888QTbtm3j6quvBuDJJ59k2bJlvPLKK2zcuJH//d//Zf/+/fzhD3+grKyM1atXc88993DXXXdx9913YzKZeOyxx6irq+M73/kOAMuWLeOll17igQce0OX1yy+/zLvf/W62bNkCwMKFC/mP//gPXnvttWm9XvnYkDwzSVbPvpcvX57xylGeuctUI0RkJXcEzqUUIdJY76F+cXFOR4h4jw6ihVVdYM+nCJFU4hpN5K64XpoX13MV2SDH9tN5cT0tEpUi2frLkyfPxWFwcJAdO3bgcDjYsGFDUqOthHyYqVvtNU1j3759HDlyhKampkkjLhRFOe/YkNHRUV5++WXMZjNr1qyZc+I6FYmc7PXr1/PmN7+Z2tpaRkdH2blzJy+99BIHDx5kYGAAn8/Hzp07kWVZj06YbTRfmMGREAiBpCSyr2OfH288FsQfEcgGA0ZZRjZbUEMhMJtTHstNVlk9eeW1gqacb+U1RJFSTlcxMUQ1/f+7n+M7VA6Kt9AllhAQBXgpwiH1Jc0vSxo2YgVNLqmXgChkRJQQ7RtFiJjwHhHF+nKJeBGlthS7LcqQKAPAT3K8CMBwxEUB/VgkHw6pV48XGQnaCR7pwspoyiruYEjBvsBNodSPRCyqZEQUExYWvMKNyaIhjzmnUCSVAmkACRWrIUg0KIgOB5NfF7mYkPWtWRHXkUiE1tZWJEli7dq1553BL0kSBQUFLFy4kPXr1/OWt7yFuro6gsEg7e3t/OlPf9LjLSKRyAw/i/NjZGSElpYWFi5cmBPiOhVjGz4WFhZy44038vjjj+PxeKipqcHtdvPlL3+ZoqIirr76ak6cOAHAjh07cLlcurgG2LRpE7Is8+qrr6bcVktLC5FIhE2bNumPNTQ0UFtby44dO/T1rly5krKyMn2ezZs3MzIywr59+/R5xq4jMU9iHQBveMMbeO655zh06BAAu3bt4qWXXuLtb3/7tF4fTeOCYjtm/29aTzdPlslq5fU3vvENPv3pT/PLX/6SH/zgB3g8nskXyjNnmEoFduLHX1Nz45udrgI7F7jUKrBFWMV7dJCCRe55VYEtWw0U1Mdk/FhxbXFbcldc181Pca0ozAtxLYTA9abqvLjOkyfPJcXp06c5ePAgl112GbW1tRPkriRJF1z9nCAcDtPe3k4kEqG5uRmr1TrpMrIsJ2WkTpWenh52795NTU0NdXV1WW3MmC0SOdmVlZWoqsrAwAC9vb16tbXNZqOiomK2h6mzqqIAUWZl/3CEUo8dDbBbE7EhydnXUcBosSBpERSrFTUy8RhcRUbLlGlNLLM63buqyoakTOvxTFqZLWRkJf3dBioymmJklFJGKeU0q7EwEo8X6aRA9CDJMpqQ8OOmMC6nrVK8Arq4kHBExmcoxUgIVSTHiwghGPLbcdvPZfUm4kU0VcN++gDOFC7TIIURwoRlcTmaiOITLlQMmPFjlvyMimIcBX1I8SgXWdIoiMv1UVGEgTDDQ2AxRLEUGvQqbq9w69EkSoEMxAu4VBXVtJiIZR1IM69NEndPmM1mVq1apV9QmwmMRiPl5eWUl5cjhGB4eJje3l6OHz/O3r17cblcelX2bDQWTIjruro6Fi5ceFG3nS1kWaa/v5/3vve9vOlNb+I//uM/MBqN3H///Rw/fpzf/OY3lJaWArEGu4n/T2AwGPB4PHR1daVcf1dXFyaTCZfLlfR4WVmZvkxXV1eSuE5MT0zLNM/IyAiBQACr1coXv/hFRkZGaGho0COuvvGNb3D99ddP6zVRhUDN4aKNXB77fCSr8vrv//7vefvb386NN95IY2MjP/rRj3jXu96VzU3mmWEuFYEtkao9yNzjUhLYikVBDc4vgZ1JXNf9TX3uiet5HBWiKFBVybwQ11pEy4vraaKJ2F+21p0nT57soWkaBw8epLOzk7Vr11JUVJR23pnInfZ6vbS0tOBwOFi7di0Gw9ROr6ZbeS2E4MSJExw5coSGhgbKy8v1W9hzmUROtqZpdHZ2UltbiyzL55WTnU0kWQEpAvG7TgNRDQdgs8R+R7X4Dc1RTcJssUA0glzgRE3RQCGKgiYp6eV0fHo6lalJmSurxaSV1zLGDNNVISEMyccHQRx04aCLBqoe34p4+ztRqssp4fjE7UdUwlEzbmNXfH0K3ni8iBkvytnXcVclP3tFimIXA4ziRl5Qhl84iGLGiB+r5ANiVdxOa0yUy5LAzpC+/JAoRyaKN2CkwBJOioYcG01i9QAYiAgzQVFIVJMplAdSVnGLsErE0QQZLjScL6FQiJaWFgoKClixYkVWv8uSJOFyuXC5XCxZsoRAIEBfXx99fX0cPXoUs9msi2y32531/crw8DCtra3U19ezYMGCrG7rYjI4OEhTUxM9PT3s2bMnZRzV1q1bOXDgwCyMbnr85Cc/4emnn2bbtm0sX76c9vZ2Pve5z1FZWckNN9ww5fXEKq+zONAsk8tjn49kvWFjXV0dzz//PI888gjvfe97WbZs2YSDutbW1mwPI88FkElgD7/WhWJUcl5gV1RAZ2deYM8q4wR2/d8s4tj2o/NGYE8mrg1mQ15czxES4tpsluaFuE40JMuL66mTzXiPfGxInjzpudDqv0QFdDgcprm5edKGWRcqr3t7e9m1axcLFixg8eLF0xr/dKq+NU1j//799PT0sGbNGlwuV85VW6dDCMHJkyc5duwYK1eu1KsR0+Vkl5SUUFpaOiEn+6KMVZIJhlXMFpDiVbL+iMAF2OMSWzEoKBYrRKNIZgtR/8Tj1UTldTolGpUyy2uhTFJ5LSt6pnXK6ZKCmmH5qJAzLh8Jaox6nQRYzeusolD04iLW9FEhjBgaoaDk3OgVSaWAQVQhE8CJwWxiKOTEbFKxSrFGkJoAH0U4DP2AjI0RffmQsOLHhYkAmoDxqYgjohiXFK9WtUE0pBEwxT5HsSzu5LgTAKMUIiAKcck9CGR8mhMVA7ZwHwZLvIp+OAQlMy+uA4EALS0tuFwuGhsbL/pFKKvVSk1NDTU1NUl3Puzbt49oNEpRURHFxcUUFxcnRS3NBAlxvWjRImpra2d03bPJ8PAw73nPe1ixYgUPPPBAxj4K9fX1lJeX09PTk/R4NBplYGCA8vLylMuVl5cTDocZGhpKqr7u7u7WlykvL5+QS93d3a1PS/w38djYeRwOh37X0Be+8AW++MUv8sEPfhCAlStXcvLkSe69995pyetoVCOaY+fsY8nlsc9HLsqe8uTJk/ziF7/A7Xbz7ne/e8JfnrlPugxsoQnUuGzTs1VzhLEZ2Ha7REUFaSsg5hqXQga2xWWh/m8WoVgUPUIkVzOwpyKu/X3+vLieA4wV15GomBfiGom8uM6TJ8+8Z3R0lB07dmA0Gtm4ceOk4hrOX14LITh+/Djt7e0sX76cJUuWTFukTrXyOhwOs3PnToaGhmhqappX4jpRJX/y5EnWrVs34Tb6VDnZXq83KSe7v7//vLPDp0toNMSwN5YXnMi8Jv7f0Xj2dSACSDKqqoHJQiQ08fOlSlOLDUmHJiuoGWIsNNmAyFBZrUlyRnmdiA1JP/1cZbZAZoQyTrGG3WxhP1cTPNyNN2Rj7LXaqDAQooACaRCl2IHLPIxV8hIWFoZFCcOUY2dg4liFRAQrbqkTuzSEJmT8naOMiiIiwhiLChknpw1mhUKpH4GEg358wsWIKCYkzu0TElnckhSLF7HLwzjkfgwWiUh/IDZThtfofPH7/fz1r3+lqKiI5cuXz/rdE4k7HxobG7nyyitZv349hYWFnDlzhj//+c+8+uqrHD16lOHh4QtupjtfxfXo6CjXXXcdTqeTZ555hlWrVtHQ0JD2z2Qy0dzczNDQEC0tLfp6nn/+eTRN44orrki5nUQzz+eee05/rKOjg1OnTtHc3AxAc3Mze/bsSRLj27dvx+Fw0NjYqM8zdh2JeRLrgNjndPxn83z6NAiy20Mm238iy6WNAwMDXH/99TgcDlwuFzfeeCNerzfjMsFgkFtuuYWioiIKCgq47rrrJlyMOH36NFu2bMFms1FaWsoXvvAFouNOxl944QXWrl2L2Wxm8eLF/PjHP067zX/+539GkiQ+97nPne9TnRGyXnn9ox/9iDvuuINNmzaxb98+SkpKsr3JPFkiVQV2+fXLkCSJwJEhvG09yAYZ+/Ii7CuLkw6sO/99/yyNOjNjK7DtdonlqxRcFeakW83G8uJvM+9MLibnU4HtPnmM0ru+guwP8Ov7fzAr456UMRXYFpeFhusadakbDasMnB4BiwH3mnI8NQ6O/OLgLA84M7LVgKOhGKEJjBYDpYvdyGsrJjRnNBSmv0I/V7j2/q/S/8j91M8DcX3l2wsmPDa+OWPFAuucF9cVH44diApVY2RHJ+FOH8hSPuP6AsnHhuTJk1t0d3eze/du6urqWLRo0ZTl7vnIa03T2Lt3L/39/WzYsAGn03k+Q55S5bXX66W1tRW73c6qVaswGo3zRlxHo1F2795NMBhkw4YNk+aEp8vJ3rt3L5qm6bEHxcXFU45umS7rqguJho0cDEFpkR0B2K1xiRvPWdbi748mySgWS8rbOlVkNDmDvJaUjNOFPIXpGSuvZZAyTxcZMrM1pLSV2SGcjP71JKfqPoK5vASX6MRBrMGiTRqeML9MFCMhbNIIqlAY1QoxnT2GVFWBQoQgDgqkc1LbIGsYKgrRxAA+3ChEGBHFmAhgiceLCCHwUqJL7bHxIgE/eH0StuIIQsD4r9PwaRWTGsFYZEXL8BqdD4mIoYqKivO64JVtJEmisLCQwsJC6uvrCYfDerzIqVOnkGVZ/555PJ5pfc+GhoZoa2tj8eLF1NTUZPFZXFx8Ph/ve9/7MJlM/OpXv5pSvwOAZcuWce2113LTTTfx2GOPEYlE2Lp1Kx/84AeprKwE4MyZM1xzzTU89dRT+m/NjTfeyO23347H48HhcHDrrbfS3NzMxo0bAXjb295GY2MjH/nIR/jWt75FV1cXX/7yl7nlllv0Kvqbb76ZRx55hDvvvJNPfOITPP/88/zkJz/h2Wef1cf3rne9i2984xvU1tayfPly2tra+Jd/+Rc+8YlPTOv1STQ+zFWyPfbrr7+ezs5Otm/fTiQS4eMf/zif+tSn2LZtW9plbrvtNp599ll++tOf4nQ62bp1K+9973v5y1/+os/z/ve/n8rKSl5++WU6Ozv56Ec/itFo5Jvf/CYAx48fZ8uWLdx88808/fTTPPfcc3zyk5+koqKCzZs3J21v586d/OAHP2DVqlXZeRGmQVbl9bXXXstrr73GI488wkc/+tFsbirPRSJ9hIgLAG9bD4GOWGOM8QJ7rpKuiWM6gT2XmLbAfmsTnffdQ+ldX5mtIU+NNE0cDSYFT42DgdMjqHGRLRnkORshkqi4Tohrd3UhsiJPENe5UnHd/8j91K9akPPiOhXjxXUuVVyPF9fON1XlxXWePHlykukeNwohOHr0KMePH2flypVpb7dOx3TldSgUoq2tDSEEzc3NF5TBPFkVWyKSpKqqikWLFuVkY8Z0BINB2traMJlMrF+/HqNxer9NiWrRkpIShBCMjIzQ29t7UXKyZVkBTUUyGBBAMCJwAjZLcgNHJAnFbEkZqahJ8hQaLmaqrDZmrryWlEkqrxW9Yjz19MyV11EhIwzpiy6ELIPRSBQLfdTRRx0SKg7Rg4uzFHn3oRRaCQszGkZsUiwiRJFUCqUhqPYQERo+PAAERIEeLwKgRlSChiIKpeRK7ZCw4vNqiNFR3BUTo0KEgFBIpqREA4aJCiMB4QAEVkboogH1RDtli+T485i5Y6aRkRFaW1upqamhvr4+J77LYy8YaZrG0NAQvb29HD58mEAggMfj0eNFMt3pMl/FdSAQ4AMf+ACapvHss89it9untfzTTz/N1q1bueaaa5Blmeuuu46HHnpInx6JROjo6MDv9+uPPfDAA/q8oVCIzZs3873vfU+frigKzzzzDJ/5zGdobm7Gbrdzww038PWvf12fp66ujmeffZbbbruNBx98kOrqah5//PEkafnwww/zla98hb//+7+np6eHyspKPv3pT/PVr351Ws9R1QRqDsvrbI79wIED/O53v2Pnzp00NTUBsdf9He94B/fff79+EWMsw8PDPPHEE2zbto2rr74agCeffJJly5bxyiuv6NX1Bw8e5Pnnn6esrIzVq1dzzz33cNddd3H33XdjMpl47LHHqKur4zvf+Q4Qu5jy0ksv8cADDyR9DrxeL9dffz0/+tGP+Kd/+qesvRZTJavyWlVVdu/eTXV1dTY3k+cikxfYc4vzFdhyRJrbV0KnKLDnagb22KiQ+SCuGxpK5kXFdSry4jrPeEQWM68v9LbbPHnyxIhGo+zZs4eRkRE2btxIYWHhtNdhMBimLK8T8sntdrNixQoU5cKycDOJ85MnT9LR0UFDQwMVFRVIkpQTx9NTYWRkhPb2doqLi2loaLjg2ARJknA6nTidThYvXqznZHd3d2clJ1s2GIEw/lAUiyUuagF/WItlX1sTEltGNpnQUhwLqZKCmKTyWmSQ10JR0DLIazGFzGstg5gVk8p1Gc2QYXkkJIN53GMKw1QwTAX+7z2K787vUEgPRZyeUAEd9YVQbQVJcSBhYSFIAVo4iHGkD3vJ0ITtGghhUIw4Kk2owsCocAASFkZQiOCjCJe7/9z8UoRC+hECTmmr6JGXUko7sjEurxXjjERKJuRtXV0dCxcunIE1XnxkWcbj8eDxeFi6dCk+n4++vj56e3s5dOgQNptNF9kul0v/Xg8NDdHa2sqSJUvmlbgOBoP8n//zf/D7/fz+978/r98fj8eTscJ24cKFE44ZLRYLjz76KI8++mja5RYsWMBvfvObjNu+6qqraGtrSzu9sLCQ7373u3z3u9/NuJ7JyFdep2fHjh24XC5dXANs2rQJWZZ59dVX+bu/+7sJy7S0tBCJRNi0aZP+WENDA7W1tezYsUOX18uXL6esrEyfZ/PmzXzmM59h3759rFmzhh07diStIzHP+FiQW265hS1btrBp06b5L6+3b9+ezdXnmUWmK7BzgUtNYNcfG8i5Jo6pBDZzsInj+Izr0sXunBfX8zXjOpfFNZAX13ny5Lkk8fv9tLa26tmhmZpjZWKqTRO7urrYs2cPixYtoq6ubkZEsizLEyqvNU3jwIEDdHV1sXr1ajwez7yR1hCrJt+zZ48u8bLx3BI52QsWLNBjD3p7ezl58iRGo1GvyHa73ectzn2jIYIBFYszXokNEF+XN6hSQCwaBEkiqk18jkKeRA7LClqGiyNCVlAzVU7LCsJgSCtexRQqszNVXgtkhJL+O6chgyl9o78QRvy48eOmm6UYCeASnbg4i5lRFDWIRUqOajRJQRCCqCJhdpnwCg8aElZGMUphosJAGDsOWyyaRJGiFMYztFUhM0opEhp+P4wtEhZC4jhN9BMXq5KEbI7La+nC5fXAwADt7e3zTt7a7XbsdjsLFiwgGo3S399PX18fe/bsQdM0ioqKsNlsnDx5kqVLl86rYsZwOMxHP/pR+vr6+MMf/nDe0VGXAtlsgH4xSIx9ZGQk6XGz2XzBzUy7urom9HkwGAx4PB66urrSLmMymZIadgKUlZUlLTM+qjkhshPzdHV1JcntxDwjIyMEAgGsViv/+Z//SWtrKzt37jyv55cNsp55nWf+Mh2BnStcUgI7Tq4L7J6Ofr2J41wQ2KmaM6bKuM6L69kn18W1bJDz4jpLZPNgO5cP4vPkyTZTkZn9/f20t7dTUVFxwZW7k8WGjI0lufzyyyecaF4I47cdiURob28nGAzS1NSE3W6fV+L69OnTHD58mMbGxmnHu5wv2crJvqK6kFDQwOEIlBTFTOjYimuIVR9DPF96HMJgyFh5rUmGjM0ChWJElZX0cjpeeZ1uuibHMq3TTp8kNkSTZL1hY7rpUoYLShGM4/5tpZd6eqlHJorzuX/G+Z5rcdIZk9ZASFgAGZvBD8gUxMW0EOAVHiKYsDA6YVuqUAhSgFOKN7CzQTBiJGxwIhOli2UMUg362yQhm2KvTKbq96nQ19fH7t27Wbp0KVVVVRe0rrmMwWCgrKyMsrIyPcbn9OnTHD9+HICzZ88SiUQoLi6ekbsfZpNELvHp06d57rnncLvdsz2kOc18qbwef+Hpa1/7GnfffXfKZb74xS9y3333ZVzvgQMHZmR82eL06dP8f//f/8f27dtnPHrrQsjL6zwXxFQFtqzIKTPf5iLzSWB37RsC5rfA9h4dpGCRe04I7FTiGk3kxfUcZD6Ia1mR8+I6T548lwxCCE6dOsWhQ4doaGiYkSrGTLEhqqqyZ88ehoeHzzuWJBNjK699Ph+tra1YrVbWrVuHyWTKacEzFiEEhw4dorOzk7Vr106oGLtYzHROtqzIEAHFZEIDwvGPkcWc3MBRZaKkNhSaUczptxGrvM4cC6JJhhRrTixvyCyX43I73fKxyuz0cltIMlqGzOuobETKNH5T+qZ2Ggb6jvsZpAkQ2MUgTjopoO+cgB5DGDNGgnpTx1DEQMAnMDoLMeJHxYJ9XKNIizGCUQxyhDcwQvKFFGE0Isla/Hme/zFUT08Pe/bsYfny5RftYs1cQJIkVFWlp6eHxsZGioqK9KaPx44dw2Qy6fEiHo/nguOXLibRaJSbbrqJQ4cO8cc//pHi4ty4u3w2mS/y+vTp0zgcDv3xTFXXd9xxBx/72Mcyrre+vp7y8nJ6epL3adFolIGBgbT7jPLycsLhMENDQ0m/pd3d3UnL9Pb2Ji3X3d2tL5/4b+KxsfM4HA6sVistLS309PSwdu1afbqqqvz5z3/mkUceIRQKzcp3Ny+v81wwUxHYsiHegTvHBXYuMFZgh/3zvwJbhNU5IbDTiWuL25Kz4nrZPBXXisK8ENdCCFxvqs6L6yygidhfttadJ0+e6aFpGvv376enp4empqYZq3ZLV3kdDAZpbW1FUZQLiiWZyrbHVpIvXrx4XjVmVFWVvXv34vV62bBhQ8ambheTmcjJVmQFhCAQjGK2QDSuegNRgZtzldgaE48vVCFlzqSWDRmnC8WAJqeX10JWINPy8YaQ6eV3LNM67XRJhkzyOkOkCIBfGFK8KueIKOb4tiV8ePTGjSbhp8B3GM/oPpzlZsJYkNEwSeca2pmNUcwuCIsAUSxoGBgVRVgYwShFYuPTFA5Lb8bLRPkoTCaQw7H/z/AaZqKzs5P9+/ezcuXKGb1bIxdIxKSMrTavrq6muroaVVUZHBykr6+PgwcPEg6H9YtGxcXFc6rCczyqqvL3f//37Nq1ixdeeOGSe1/Pl/kirx0OR5K8zkTiIuhkNDc3MzQ0REtLC+vWrQPg+eefR9M0rrjiipTLrFu3DqPRyHPPPcd1110HQEdHB6dOnaK5uVmfb9++ffT09Oif0+3bt+NwOPRM7Obm5gm56Nu3b9fXcc0117Bnz56k6R//+MdpaGjgrrvumrWLTnl5nWdGuFQEtgTkwu73UooQUSwKanB2BbZsNWBPI67rNtXnnrheGhPXDfNUXFdVMi/EtRbR8uI6T54884pUkjAUCtHW1oamaTQ3N2O1pq/anC6yLBMOh5MeSzRXKykpobGx8YIbCmbatqqqtLS0cNlll1FVVTWvGjOGQiHa29uRZZkNGzZgNM7d36XzycmWFQN+n49QRGAGJCU5+3o0pGKHlNnWmiQjMpz8W60WhDVD0YxiQJMyZ2JnlNdy5szrROV1+ukywmBKW5kdkTMX/BisNjIdoUcNqZcPY6MrXMPpF9spfN/7KaQbD2dwik6M0rnvcSgkg0nGJp3LqRUC/MJBYMDH68Z1hAvTVM0ajSAnYkOmf9Hq9ddf59ChQ6xevZqioqJpL5/LJMR1Q0MDlZWVE6YriqJXXY9t+tjZ2cnBgwex2+26yHY6nXNmX6hpGp/97Gd55ZVX+OMf/0hFRcVsDyln0FSBps5htzAJ2Rz7smXLuPbaa7npppt47LHHiEQibN26lQ9+8IP69+fMmTNcc801PPXUU2zYsAGn08mNN97I7bffjsfjweFwcOutt9Lc3MzGjRv1bO6GhgY+8pGP8K1vfYuuri6+/OUvc8stt+gV4zfffDOPPPIId955J5/4xCd4/vnn+clPfsKzzz4LxBp2rlixImm8drudoqKiCY9fTPLyOs+MkUlgD7/WiWJUcl5gV1RAZ2deYM8q4wR2/d8s4tj2o7MmsBPiWk4jrg0WQ86J68a6+VtxXVUJZrM0L8S1ECIvrrNEPvM6T565wfDwMG1tbbjdblasWDHj1T7jY0POnDnD/v37WbJkCQsWLMiaPBFCcOzYMQCWLFlCZWVl1iT5bOD1evX3LZsXALLB+JzswcFBenp6JuRkFxUVsaHCzqhX4qSAImfsoorVEvsNTmRdixSSWTYqkCHWY8SvojjTv2aabEDNKKcNmSunZWWSWBEZKUNltSYpSBkuRkTSyOcEQ37IVMOoZlhelmUkS6yiepgqhqkCBAWiHxdnsfpPYTWFMUuBpOUkCQwiwtFjFrSVZWlfm4iQkBKf10kqyMdz6tQpjh49ypo1ay65LOT+/n527dqVVlyPR5IkCgoKKCgoYOHChUQiET1epK2tDUmSdNFdVFQ0axe/NE3jjjvu4IUXXuCPf/zjvGq6eVHQNISWG94nJVke+9NPP83WrVu55pprkGWZ6667joceekifHolE6OjowO8/d3fJAw88oM8bCoXYvHkz3/ve95LW+1//9V/ceeedNDc3Y7fbueGGG/j617+uT6+rq+PZZ5/ltttu48EHH6S6uprHH3+czZs3Z/X5Xih5eZ1nRkknsIUmUCNqzgtsu12iokLkBfZsM0ZgW1yWWRPYUxHX/j4/hsKZv914prmUxHUkKqhYYM15cY1EXlznyZNn3nL27Fn27dvHokWLqKury4pITkR3JHKZT58+zZo1a7KaZRqNRtm1axc+n4+SkhKOHDnCyZMnKS0tpbS0FJfLNWcqDs+H/v5+du/eTW1tLfX19Tn9XMZWio7NyT5+/Dh79+7F7XZTVFwMnmosVhMqEI1X6pkMMT2aKjZENhpQTOl/r62FVkZVCXua6bHK6syZ2BkzpyUls5iVFGRTeoEcVUzIKRpRJogYzBljQaJKZrktTBniI2QFecLdFxJeivFSjP91A1ZThPKFVlx0UkAvsiQICjsdvIVwZAfmDM/NaB8zbRqV18ePH+fEiROsXbsWp9M55eXmAwlxvWzZsvOuSjYajVRUVFBRUYGmaQwPD+s52Xv37sXlculV2Tab7aLsVzRN40tf+hK//e1v+eMf/8jChQuzvs35hiZyPDYkywUnHo+Hbdu2pZ2+cOHC2DnfGCwWC48++iiPPvpo2uVqa2snxIKM56qrrqKtrW3KY33hhRemPG+2yMvrPDNOKoFdfv0yJEkicGQQb1svskHGvrwI+8ripB+fzn/fP0ujzsx4gb18lZKxieOLv/Ve5BGm53wEtvvkMUrv+gqyP8Cv7//BrIx7UsYJ7IbrGvXq5mhYZeD0CFgMuNeU46lxcOQXB2d087LVgKOhGKEJjBYDpYvdyGsrJjRnzAVxfe39X6Xv4W+zaB6I6yvfXjDhsfHNGXNBXFd8OJZJJlSNkR2dhDt9IEv5jOuLRD7zOk+e2WOsSL788suzmi2qKArRaJTW1lZ8Ph8bN26koGDi78hM4ff7aW1txWQysW7dOsxmM5qmMTAwQE9PD7t27QLQ85ZzraHZmTNnOHjwIMuWLZtS9WUukS4nu7e3D4unGn8witkKarzSOixi5wiSrMC4kAyhZI7tCKsSmpyhMlqZPBObDJWqQs5cOa3JCnKGnPeowUymo9uobMo4XZkk+1y2pp8uyRKSOX10kMmooJoK6KaWbi5DIYJTdDFKMRGsYLHFyrDTr0D/X5HhPdDnEYKjR4/y+uuv09TUNOONXec6MyGuxyPLMm63G7fbzZIlSwgEAnqUz5EjRzCbzbrIHhvlM5NomsbXvvY1fv7zn/PCCy+waNGiGd/GpcB8ybzOMzfIy+s8WSF9hEjsFipvWy+BjkGACQJ7rpKuiWM6gT2XmLbAfmsTnffdQ+ldX5mtIU+NNE0cDSYFT42DgdMjqHGRLRnkGavATlRcJ8S1u7oQWZEniOtciQrpe/jbLLp8Yc6L61SMF9e5FBUyXlw731SVF9d58uSZ11xMkZzY3vDwMG63m+bm5qzemj4wMEBbWxtlZWUsWbIERYkdLyiKomcqCyEYGhqip6eHjo4OQqEQxcXFlJaWUlxcPGdzoxMCL1G57vF4ZntIWSeRk11TXU3bQJhANJZ9jZycfa0pRiCUtKwkS6gi/bFIWJMx29NXBwvZMGnl9WSZ10qG6mMxaUPGSeS1wZJxumSZRF7b0tWcg5AktAxjR5JQDWZdcqgYGeBc1EMAE5nqviXDmItFk1ReJy60dXd3s379euz29OOej/T19bF79+4ZFdepsFqt1NTUUFNToze57evrY9++fUSjUYqKivQ7JBKZvheCEIJvfvOb/Pu//zt//OMfueyyy2bgWVya5OV1npkkL6/zZI28wJ5bnK/AliPS3N5xT1Fgz1SEyNiokPkgrhuWlsyLiutU5MV1nvMln3mdJ8/soCgKhYWFrFq1Kuuitr+/n0OHDqEoCuvWrctqLvOZM2fYt28fixcvpqamJm1jRkmS9IrDyy67DK/XS09PDydPnmTfvn243W5KS0spKSnBYskQrXARUVWVffv2MTIywoYNGy45gdfd08PQ/v2UVtUBHgrj0tlsjH2eoikktSZJSBkyp4VsIKym/zxO2nBRUSatvM6Uua3JBiRD+vWrxsyCMDrJdJ+qZMy8JlNTVklGNaf/7Ec0MFgzfDcyLAtwqj/AwniSYmf3MIWO/pTVvUIIDhw4QH9/P01NTdgmqSafbyTEdWNjI+Xl5ZMvMEMoiqJHLAkhGB0dpa+vjzNnznDgwAEKCwv1XPrCwsJp+wUhBN/+9rf54Q9/yPPPP09jY2OWnsmlgaZmt+lhttHm/un8JUVeXufJKtMV2LnApSaw648N5FQGdjqBzQxkYI/PuC5d7M55cT1fM65zWVwDeXGdJ0+eSxJZllm6dOmEjMeZ5vTp0xw8eJCamhq6u7uzJq7HRqCsXLmS4uLiKW9LkiQKCwspLCxk0aJFBAIBenp66O7upqOjg8LCQl1k2+32WSkCCYfD7Nq1CyEEGzZswJQhamK+IYTg5MmTHDt2jMsvvxx7YSFHw+BwWFEBQ0IOp2jYqJgMSBkyr4XBCBnksTZpZbUhY6a1kBUwpp+uGs0ZozWihswCWJ0k0zpqzLx8OENldiw2JMPykoSSYfmxYj0SVTEakt8fyRz7d+vZKkTUzKnT+1BVNam612Aw6Bds1q9fP2cuJF0sent72b17N8uXL7+o4no8kiThcDhwOBzU19cTDof1eJGTJ0/qd7UUFxfj8XgwZPhOQew7/eCDD/LQQw+xfft2Vq1adZGeyfwlX3mdZybJy+s8WWc6AjtXuKQEdpxcF9g9Hf0X1MQxVXPGVBnXeXE9++S6uJYNcl5czzL5yus8eeYnmqZx8OBBOjs7WbduHYqicPbs2axsKxqNsnv3bkZHR1m3bt15VQGOxWq1smDBAhYsWEA4HI7nLfdy7NgxLBaLLrKdTudFEdk+n4+2tjYKCwtZsWJFTmVzXyiJixJdXV00NTXhcDgIRyMARNRYi0a/KnASF8njkAxyRvlsK7QiudILWE2TJ48NyXTnwiTyelI5PYl8nmy6pSpzrIxkSV95LUkycoaGjkIxIGfK8zbG1t034OeKChsD/ggnhkJEZRm304piUtjbv4Rll62LrS9e3dvb28upU6fYv38/BoMBSZJYtWrVjMRU5BK9vb3s2bOHFStWUFZWNtvDScJkMlFZWUllZSWapjE0NERvby+HDx8mEAjg8Xj0qmzruOp+IQTf+973+Pa3v83vf/971q1bN0vPYn4hNIGYy/5gEnJ57PORvLzOc1GYqsCWFRlNnZlc4mwznwR2174hYH4LbO/RQQoWuc9LYKcS12giL67nIPNBXMuKnBfXefLkuWSRJCkrldeRSIT29nZCoRDNzc3YbDa8Xi+qOvO/3cFgkJaWFhRFoampCbPZPKNC2WQyUVVVRVVVFaqq6tWGbW1tyLKc1PAxG1Xlg4OD7Nq1i6qqKhYvXpwT0X8zxdiYlPXr1+txEYoko2mCYb+KuwDkePa1Kk083daIC+Y0SEYj/rBEOkUrK4aM8hnFMEksiYKSQbpqk8rpzMJWyyCXAcggpwFEhoaMyDJSprGbYsv6gxHKFEFUFZwZjSCbDbgcFoTRQm+/jzdU2zEbFKpMClXx89SRYJS+ouXUl52T62OrexcuXEhrayvBYBCbzUZra6vePLCkpASXy5XV+KHZJlFxPRfF9XhkWcbj8eDxeFi6dCk+n0/fTx46dAibzcaBAweorKzk6quv5qmnnuKf/umf+M1vfsOGDRtme/jzBk3T0LTccDupyOWxz0fy8jrPRWMqAls2xJub5LjAzgXGCuywf/5XYIuwmiywF7sJnvUiJvmsyWYFa0Uh0jhxbXFb8uJ6jqEozAtxLYTA9abqvLieRTQR+8vWuvPkyXNx8Xq9tLa2UlBQwMaNG/XbxxVFQVVVhBAzJmCHhoZobW2luLiYyy67TK/SzBaKolBWVkZZWRmapjE4OEhvby/79+/X4w4SDR8nu21+KnR2drJ//36WLl1KdXX1DDyD3CESibBr1y5UVZ0Qk6IoCkusKgfjTtoQr/41pogHMZgNSBmqg70hgZJhuiorGZcXsiFj5bVmNCNnqJTXJpHTsjVzrnlG+QwI0yTTM8hzSZaQLVY0TfDr3x9iYNDPW96wgNLSAgpsJoTRgtcfptYiUemMbWdRSWzZ7tEQAYuJNTUFGJSJx4cOiwGHJXVVeDQapb29HYCNGzdiNBr15oGJamRN0/RokbncYPV86OnpmbMV11PBbrdjt9tZsGABkUiEgYEBtm3bxle+8hWCwSCqqvLFL36RZcuWzfZQ5xX52JA8M0nunNXnmRfILgtyceyARAyG0AaCCCGwLnZTsCZ2ZKFXHuYICYGNhC6wc6X+JCGwNQ09QmS4vZfI7tcRR44idR/GFTlETWEXy0rtNNZ7qF9cjDzXq8vjAlsIoQtsxaLoAlsLqyhmA/Y6FwWLPRn/bDXOlOK6blN9XlzPIRQFqiqZF+Jai2h5cZ3nvBkYGOD666/H4XDgcrm48cYb8Xq9GZcJBoPccsstFBUVUVBQwHXXXUd3d3fSPKdOnWLLli3YbDZKS0v5whe+QHTcDuKFF15g7dq1mM1mFi9ezI9//OOk6ffeey/r16/Xs3rf85730NHRMSPPO0+edPT29vLKK69QXl7OmjVrkgRuIupipqqrOjs72blzJwsWLKChoSHr4no8sixTVFREQ0MDV155JWvXrsVms3Hs2DFeeOEF2traeP311wmFQtNetxCCY8eOcfDgQS6//PJLTlwHg0F27typV9Onyve2mhSWlsdaEZYWFwBgTFEhLSkyQkp/jGKyWyZpuGhAylh5rSAZ0k+frLIaa+bmg2KSpoeTyevJti/FIx127+9m27Z29h3qJRiK/d5IkowwmvnZbw7ylxdPcGBvD29a4OCKUgsFkTDRiMRim0Klc+I2ygrNrF/oTimuMxGJRGhtbUWSJNauXatL6UTzwOXLl/PmN7+ZtWvXYrVaOXHiBH/605/461//ysmTJ/H5fNPa3lwjIa5XrlyZk+J6PEajkbKyMh5++GHuu+8+JEniAx/4AM8++yylpaVceeWV3HffffT19c32UHMeTRNoag7/5eX1nCJfeZ3nopOpAnv4tS4Uo5LzFdgVFdDZCbmwu7tUMrDr/2YRx7YfRQ3GBLa1qhDZNLV8RjUQIfD6aJK4NlgMeXE9R0iIa7NZmhfiWgiRF9ezjCZAzVrmdVZWq3P99dfT2dnJ9u3biUQifPzjH+dTn/oU27ZtS7vMbbfdxrPPPstPf/pTnE4nW7du5b3vfS9/+ctfgNht8lu2bKG8vJyXX36Zzs5OPvrRj2I0GvnmN78JwPHjx9myZQs333wzTz/9NM899xyf/OQnqaioYPPmzQD86U9/4pZbbmH9+vVEo1H+4R/+gbe97W3s378fuz1zJV+eS4eZkr2JhnqHDx9m+fLlVFZWTpgnIa9VVb2gzGYhBEeOHOHEiROsWLFiWo0Zs4UkSTidTpxOJ4sXL8bn89Hb28vZs2c5ePAgTqdTjxdJRF+kQ9M0Dhw4QH9/P01NTRQWFl6kZzE3SFTuFxcX09DQkPG9VeIFHoljZG904rySBFKG5paK046SIfNalWSkDFX0QjYgZ8jUnkxOa5NURmuTyGnVMMldqPGGir39fl7ZcZLGVeUsqHLqUlkyW/nJZgmkAAEAAElEQVTr3i6efvhlNBV2H+jBWmKnrsZJw+IiDh/tZe+uHiB2jOtxxLa30GNloSfz2KZLOBzW40FWrVqVdj8x/vsWCAT0mIrDhw9js9n0vGWn0znr+4epMlZcl5aWzvZwZpSf/exn3HHHHfzyl7/k2muvBeDMmTP85je/4ZlnnuHDH/7wLI8w9xE5Xnmdz7yeW+TldZ5ZIZ3AFppAjag5L7DtdomKCpEX2LPNGIFtcVmSBLb/+NC0VzdWXPv7/BgKM1S9zBEuJXEdiQoqFlhzXlwjkRfXec6LAwcO8Lvf/Y6dO3fS1NQEwMMPP8w73vEO7r///pTybnh4mCeeeIJt27Zx9dVXA/Dkk0+ybNkyXnnlFTZu3Mj//u//sn//fv7whz9QVlbG6tWrueeee7jrrru4++67MZlMPPbYY9TV1fGd73wHgGXLlvHSSy/xwAMP6PL6d7/7XdK2f/zjH1NaWkpLSwtvfvObs/nS5LnE0DSNffv20dfXx/r163G5XCnnSwikC8m9VlWVPXv2MDQ0xLp163A4HHMyAzpx2/zChQsJhUL09vbS09PDkSNHsNvtusge31gyEomwe/duIpEIGzZswGKZpGp3njE4OEh7ezu1tbXU19dP+t4qcQE74I3itpOysaJiVkDKcLHEYEA2Zch1lhTkDJXXwQjYM8WGTJZJPVnl9KRyOrZ8KKxy+PUhSpwWyorOXaAUJitne7x87zt/ZrQ/yJ+fP4prURFLF3lYWl9Ed+8IL/z5FFr8a6lFNTRNcPTkEEdPDsUei8TOD4vd2fs8hkIhWlpaKCgoYMWKFdMSzlarlZqaGmpqaohGo3q8yK5duwB0kV1UVDQjcT7ZoLu7m71797Jq1SpKSkpmezgzyn//939zyy238B//8R+6uAaoqqripptu4qabbprF0c0f8rEheWaSubmnzHNJkEpgl1+/DEmSCBwZwtvWg2yQsS8vwr6yOOlgsfPf98/SqDMzXmAvX6VkbOL44m8z38p9MTkfge0+eYzSO7+CHAjw6/t/MCvjnpRxArvhusbzqpYe35wxF8T1tfd/lb6Hv82iHBfXV769IOXj45sz5oK4rvhwIwBC1RjZ0Um40weyhOtNVZjK7PmK6zlCrmZe79ixA5fLpYtrgE2bNiHLMq+++ip/93d/N2GZlpYWIpEImzZt0h9raGigtraWHTt2sHHjRnbs2DHhduHNmzfzmc98hn379rFmzRp27NiRtI7EPJ/73OfSjnd4eBgAjyd1xmiePOdDKBSivb0dVVVpbm7OKFslSdJzr8+HYDCoxwmsX79+xhszZguz2Ux1dTXV1dVEIhH6+/vp6enhr3/9K0ajURfZFouF9vZ2rFYrTU1Nc1ayZYuEvJtOvrciKxREgvRH4jEXKRozykY5Y+U1BmPGympVMaSMLUmgGc2xA9d0TBL7EZ0k83qs3N53sIfqaifOgjHLmKz4gxF++/IJDAVmXtl1lpHBIMsWF7G03sPwqMqzv97FSH8ACQkFiXBEZc/BXvYc7I2tYsyPpYhMLGRKVETWVTkyj/U8CQQCtLS04HK5aGxsvKBKaYPBoOfSCyEYHh6mt7eXo0ePsmfPHtxut9700Wqd2crx82U+i+tnnnmGm266iX/7t3/jXe9612wPZ14jNJHT1cu5PPb5yKV1BJJnzpE+QsQFgLeth0DHIMAEgT1XSdfEMZ3AnktMW2C/tYnOb91D6Z1fma0hT400TRynynhxnStRIX0Pf5tFly/MaXGdjvHiOpeiQsaLa+ebKvPi+hJkZGQk6d9msxmz+cIa/nZ1dU24rddgMODxeOjq6kq7jMlkmlCZWlZWpi/T1dU1Iecy8e/J5hkZGSEQCEw4Idc0jc997nO88Y1vZMWKFdN7onnypGF0dFQXTitXrpxSFMj5yuvh4WFaW1txu92zkm89UxiNRsrLyykvL0fTNAYGBujp6WHXrl1Eo1FsNhuVlZU5+dwuhFOnTnHkyJFpyztJkljosVJqkzgWgbIS54R5FEVGSlGRnUDIClKG2A9hMCKb08vrSTOnDZNkTpvPxYr09PlwOiyYx0TtCVOsYeKh04P88P6XwCCz7C0LaFxczGV1HgLCwC9/tgdPeQEGwGwxMjwyzCutZ3ml9SwAclRDincJCvrDjP/1U4PnDkil8TFe8Xg1SZJYtWTmL376/X5aWlr0mJiZ/OxLkoTL5cLlcrFkyRL8fr8eL3Lo0CHsdntSvMhsfO+6urrYt2/fvBTX27dv5xOf+ARPPPEE733ve2d7OPOefOV1npkkL6/zzDp5gT23OF+BLUekub2DHyewjSaFaFSDyXJtJQmDQc45cd2wtCTnK67TkRfXebKNJgRa1jKvY+utqalJevxrX/sad999d8plvvjFL3LfffdlXO+BAwdmZHwXi1tuuYW9e/fy0ksvzfZQ8swxzvc4r7u7m927d1NfXz+leIcE5yOvu7q62LNnDwsXLmTBggXIspwTx6eTIcsyxcXFqKpKZ2cntbW1SJLE4cOH2bt3L0VFRZSWllJcXJyx8jeXEUJw+PBhzp49y7p163A6J8rnqaDEK3U1aeLpttmiZKyslowmpAyxH5LBiGzIILcnyawWlnPTA8EoZpOS1Iw9ESty5PQQP3l8J309PtZeu4Rli4u5bKEb1WTh578/xMqG4tgCUY2zXV46u30895eTSAgEEpX1MbFsthp02Zwg4j3XNDTVJabRoeC58Y6LkNTCqr6uN66c2QaCXq+XlpYWKioqWLJkSda/1zabjdraWmpra/W7IPr6+mhra0OSJEpKSiguLr5o8SJdXV3s37+fyy+/nOLi4qxv72Lyxz/+keuvv57vfe97fOADH5jt4VwSJBof5iq5PPb5SF5e55kTTFdg5wKXmsCuPzaQUxnYkiRhNE69OVOuiev5mnGdy+IayIvrPDqnT5/G4Th3u3Omqus77riDj33sYxnXV19fT3l5OT09PUmPR6NRBgYGKC8vT7lceXk54XCYoaGhpOrr7u5ufZny8nJee+21pOW6u7v1aYn/Jh4bO4/D4ZhQdb1161aeeeYZ/vznP0/5Vvw8edIhhODYsWMcO3aMVatWTbgDYDKmI6/HbquxsZHS0tKcabw2FRJNLo8dO5bUoG3JkiX4fD56eno4deoU+/fvx+VyUVpaOqeiDi6URFb68PAw69evv6BGsnr2tU+Fcf0RNUnCkKFyGsWInEFeY7IgZbirQIzJtNY0kSSmY9Nj71dXv48Xth9m786zrH/7EhoWFVFX7USYLOxoP4tBkYiENdSIxqEj/Rw+HjsXK7AqeAMqCyvHNO4UEC+kRiDFZXXs3waTAQUYq6Cj/nMHntFoLFpAP0cSIqnyWgsnfz+j8WlGk0KRc+Yyr0dGRmhtbaWmpmZaF8BmivF3QSTiRY4cOcKePXvweDx6vEg2suc7Ozs5cOAAq1atmnfi+sUXX+SDH/wgDz74IB/5yEfmxcXGXEDTNDQtN/qXpSKXxz4fycvrPHOG6QjsXOGSEthxckVgy5KEYpjaCaemCdTo3P/xyovruY1skPPiOke4GJXXDocjSV5nInGyOhnNzc0MDQ3R0tLCunXrAHj++efRNI0rrrgi5TLr1q3DaDTy3HPPcd111wHQ0dHBqVOnaG5u1tf7jW98g56eHl1mbd++HYfDQWNjoz7Pb37zm6R1b9++XV8HxMTYrbfeyi9/+UteeOEF6urqpvT88+RJx9hmiVdcccWUv1Njmaq81jSNvXv30t/fz9q1a2ftlv5soWkaHR0d9PT0TKg4liSJgoICCgoKqK+vJxAI0Nvbq0cdFBQUUFpaSmlpKXa7PSdfl2g0yq5du4hEInp++YUgIxEc8uPzTzx+tFgUVElJeyIum4yQsbI6s7hMxIZ4/WF+8/xRTuzqYt1b62lYXERliR1MFo6fGaZtfyf+0TCjw0F2tpyhdW83BkWirMTOmS4vf/OGWr1wQ2hC7zHpDcQeG+jxndvmWPlMrKFiNKJiUmQUgxzr9zDmYxENRJLGrIVVFEvsFYn6I0kd76NhLWn9WvyYvGgGmzUODQ3R1tZGXV0dCxcunLH1ni+yLON2u3G73Vx22WX4fD76+vro7u6mo6NDb7JaUlIyI01iE+L68ssvp6ioaIaexdxgx44dvO997+O+++7jE5/4RE7un3KVfGxInpkkL6/zzCmmKrBlRUZT575MhLzAnpOIuJwKz/1K6qmSF9dzG9kgIytyXlznySrLli3j2muv5aabbuKxxx4jEomwdetWPvjBD1JZWQnAmTNnuOaaa3jqqafYsGEDTqeTG2+8kdtvvx2Px4PD4eDWW2+lubmZjRs3AvC2t72NxsZGPvKRj/Ctb32Lrq4uvvzlL3PLLbfogufmm2/mkUce4c477+QTn/gEzz//PD/5yU949tln9fHdcsstbNu2jV/96lcUFhbqedlOp3PeVG7muXCmKhYSzRJlWaa5ufm8ZaOiKEQn+TEMh8O0traiaRpNTU1YrdZ5JUCi0Si7d+8mGAyyYcOGSb+PVqtVjzoIh8N6Zu/x48cxm826yM4VwR8KhWhtbcVsNs9YY0pZUWiqKSQS1GDcx0uTyRgbgiFz5bWIN1xUVY1fPHMAb7+fFU3VLK334CgwI0xWhkaD/L9f7sOgaZw5PsiQOMqfXztNod3IwioH+48O0FDnJhpvhiiiGpghqgrOdMUayvtGQkTi8lqLashj7lgUQjAyGDj3b1WDMUUhWiiKGtYg7pclknw0kUDyi2KUzlVmR33JYjsxPimeux2LEZGoqyqcMN/5MDAwQHt7O0uWLJkQ6TVXsNvt2O12FixYQCQS0b9ziX3g2HiRqWT9j2U+i+u//vWvXHfdddxzzz185jOfyYn90XxCEzkur7NUyJLn/Ji38vrEiRPcc889PP/883R1dVFZWcmHP/xh/u///b/zNqNtvjAVgS3HD45yXWDnAvNWYM8j8uJ6bpMQ10IIXG+qyovrHEATsb9srTubPP3002zdupVrrrkGWZa57rrreOihh/TpkUiEjo4O/H6//tgDDzygzxsKhdi8eTPf+9739OmKovDMM8/wmc98hubmZux2OzfccANf//rX9Xnq6up49tlnue2223jwwQeprq7m8ccfZ/Pmzfo83//+9wG46qqrksb85JNPThqLkifPWBJVksXFxSxfvvyCojsURcl4a3CiCaTT6aShoQGj0TivBEgwGKStrQ2TycT69esxZoqrSIHJZKKyspLKykpUVaW/v5+enh7a29v1zN6SkhI8Hs+0pdrFwOfz6Y03GxsbZzwGRlKME+S12SRjyHA+KplMyPHX6qXXTtPT42V5Yyl1NS5MRgXMNsIRlZ/85iCtzx1FUQUdJ4Ywe6xUlBWwqMbBrgOHUZGwJ6qV4wUbo74Iew71AxDwhs/J6RTReEP9/nNyO6KC9dxnQ0Q1vCOhpH+P7boY9UeIjikSsSgSgfjv3/iqa4BIMIpijqkJNThxuhbVkE1KvFljrJn65YsvXLT29fWxe/duGhoa9Iu8cx2j0UhFRQUVFRVomsbQ0JB+F0QoFNLjRYqLiyeNFzl79iwHDx6cl+K6vb2dd7/73fzf//t/+exnPzuv9tu5Qr7yOs9MMm/l9cGDB9E0jR/84AcsXryYvXv3ctNNN+Hz+bj//vtne3h5JuFSEdjjqxDmKnmBPXdJiOtl81RcKwrzRlxrES0vrvNkHY/Hw7Zt29JOX7hwIWJcJYnFYuHRRx/l0UcfTbvcggULJsSCjOeqq66ira0t7fTx282T53w4e/Ys+/btY8mSJSxYsOCChUSm2JCenh52795NTU0NdXV186YxY4KRkRHa29spLi6moaHhgsWtoih61XVCqvX09HDw4EEikQjFxcW6VJuuJM8GQ0NDtLe3U11dzaJFi7Ly3sopGjZKioSmGJGBoSE/u/f2sPiyYipLC2IzmKwgSfz2uSP88bmjAOz48wkcNQ4W13lYVFXArkOneL1zFNUfRSgSUih2YNfZ7aWzO1Y5XVRqR/OGgVgl9HhGB/xocTmthpK/A0II/KPn5LYa1hj7jqmhKL7Rc/JaC6swJiI8MhxEjS/bdbifkW4vxvjzU1NUVof9Eazx/GqR4s7ImFw3JjVrbF5ZOmG+6dDT08OePXtYvnx52r4Qcx1ZlvF4PHg8nqR4kc7OTg4ePEhBQYF+AamwsDDpM54Q16tXr8bj8czis5h59u7dy7ve9S4+//nP8/nPf35e7bdzCaEKRA43Pcz22AcGBrj11lv59a9/rReRPPjggxQUFKRdJhgMcscdd/Cf//mfSQUnY/t9nD59mjvvvJM//vGPFBQUcMMNN3Dvvfcm3VX0wgsvcPvtt7Nv3z5qamr48pe/PKGQ5MyZM9x111389re/xe/3s3jxYp588kmamppm/LWYCvNWXl977bVce+21+r/r6+vp6Ojg+9//fl5e5wiZBPbwa50oRiXnBXZFBXR25gV2nvNjrLhumKfiuqqSeSOuhRB5cZ0jaGQx8zon9vh58swe6SSDEILDhw9z6tQpVq9ePaUc+KmQKjZECMGJEyc4cuQIDQ0NlJeXz6vGjAC9vb3s2bNHz/idabkzVqotXbqU0dFRenp6OHHiBPv27ct687nJ6OnpYe/evVmPipAkhWPDFXhMvbissc+ZwSghGwz09np584JCfv7j1/nVT/fgKDCx4ep66hc42f3ifna+clpfj8EkE1UFB4/0c/BIrHI6MhIEQFNFympmq92EbzgmmMc2QEww1O3DFq+mHj9dRDX83rB+kjJ+etQfwTfm9EsdI5yFEGhhjWhY5fV9PRz6yykMNiPGhGsOTxxLQqLH1jXxvM6qyKica9ZoMSuUuM4/bqqzs5P9+/cnNSbNdcZm0y9cuDAp0ufkyZMYDAb94lEwGOTw4cPzUlwfOHCAd77znWzdupV/+Id/yIvrWURouV29LLKsmK6//no6OzvZvn07kUiEj3/843zqU5/KWIRy22238eyzz/LTn/4Up9PJ1q1bee9738tf/vIXfZ73v//9VFZW8vLLL9PZ2clHP/pRjEYj3/zmNwE4fvw4W7Zs4eabb+bpp5/mueee45Of/CQVFRX6HZODg4O88Y1v5K1vfSu//e1vKSkp4fDhw7jd7uy+KBmYt/I6FcPDw5PunEOhEKHQuavIIyMj2R5WngykE9hCE6gRNecFtt0uUVEh8gI7z7SZ71EhCXFtNkvzRlwjkRfXcwVJQjLnX/s8eXKFRCaz1+tl48aNGauSpsv4ymtN09i/fz89PT2sWbMGl8s17+TH6dOnOXz4MI2NjRel4lSSJL1J7eLFi/H7/fT09NDV1UVHRwcOh4OSkhK94WO2STz/FStWZF1cSopCRdVbEJrGsf4z+L0ncSvdDPqDXFUXywSvq3Gw92AvXiF47tlDPCeDJMtIYzKk1RQVgNqYaulUctpmNzIab244Xm4LIQiMhjEaYvEk2rjl1ZCKLzhm/eMqtyMjYbxjJPPYym0R3+apXV0MxfOzx56nRYMTK6ut8WM8ORprzjge33AQS4FJb9ZYfAHi+vXXX+fQoUOsXr163kVljGVspI+maQwODtLb28u+ffuIRCI4nU4CgQChUOiCG5TOFQ4dOsQ73/lOPvGJT3D33XfPu313rpGPDUnPgQMH+N3vfsfOnTv1SuaHH36Yd7zjHdx///0pY4yGh4d54okn2LZtG1dffTUQi95btmwZr7zyit5E/eDBgzz//POUlZWxevVq7rnnHu666y7uvvtuTCYTjz32GHV1dXznO98BYj1zXnrpJR544AFdXt93333U1NTw5JNP6tuf7UbruWMCLpAjR47w8MMP8+lPfzrjfPfeey9Op1P/S1yJl6z5nOzZQnZZkIvjt5ENhtAGYlUGCYENY5qh5QgJga1pIi6wkxpwz2kSAlvT0AX2cHsvkd2vI44cReo+jCtyiJrCLpaV2mms91C/uBg5BxpU5gqXkriORMW8EdeOJe68uJ4LSBKS1YRkTJ+9qmnZ/cuTJ8/U8fv9vPLKK6iqOuPiGpLldTgcZufOnQwNDdHU1DTvxLUQgo6ODo4ePcratWtnLSrBZrOxcOFC1q9fz5VXXkllZSVDQ0Ps2LGDl19+mcOHDzM8PDzjUUNCCI4cOcKRI0dYu3btRa24lWSZipIaFtW9CU/tdbyl/txnq3ltBYqASFhFaCImpcd/7CQpljs9BvOYDGo0MBmTj5WsNhNqQhprydFNIqoRCkaJ6pnXWtL0qD+Cd2wsSCCqTxdCoAWjydPH5FQn8rUT4hrAOOY8YLwIB/COxONN/OEJ0wAM8ecm4s9nQcX57QdOnTrF4cOHWbNmzbwW1+ORZZmioiIKCgpQVZXGxkZKSko4c+YML774Iq+99hrHjh1jdHQ0ZyO+jh07xjvf+U4+9KEP8c1vfnNe7btzFaFpOf+XLXbs2IHL5UqK4Ni0aROyLPPqq6+mXKalpYVIJMKmTZv0xxoaGqitrWXHjh36Y8uXL0+KEdm8eTMjIyPs27dP3/bYdSTmGbuO//mf/6GpqYn3ve99lJaWsmbNGn70ox9d2JO+QHKu8vqLX/wi9913X8Z5Dhw4QENDg/7vM2fOcO211/K+972Pm266KeOyX/rSl7j99tv1f4+MjFBTU4OkyMglbmhYlrY7tPrcC1N/InmmxfgK7NK31yF7LEiSRODIkJ6BbV9RhH1Fsf5j1fnv+2dz2Bkx2xSKaqx6BfbyVQquCjNSGsn74m+9KR+fDc6nAtt98hild36FZ+/57mwMed5gNClcXmFi0TwQ11e+feKJx/jmjBULrDkhris+3IhQNUZ2dBLu9IEs4XpTNaYyWz4qZJZQrrlqwmMiGID9+yESAcv5V23lyZMne4wVDgMDA7S1tVFRUTEjmcypUBSFUCiE1+ultbUVu93OqlWr5l1jRlVV2bNnDz6fjw0bNmCz2WZ7SACYzWaqq6uprq4mGo3qDR9bW1v1DO2SkhLcbvcFvf+apnHgwAEGBgZYv379jF8EuRDWryrnt09fx0c+/3sCqsA7EEh5PhANRjGOufAaGQ4mTTcZFcLx+A2TWUExyGhjK7YFuhTXwiqRsEp4rEgeMz0yGtKbNY4nkQM7dt3amCpsMRqcsEwwEMUKSKqWPKY4RiW2Yd9QaMI0gKAvgl0716xxxaLpR10cP36cEydOsHbtWpxO57SXz3USFedr167Vb/2vq6sjFArp8SLHjx/HZDLpkT4X+r27WJw8eZItW7bwnve8h/vvvz8nxnwpMF8yr8enMZjN5gu+W6Grq2vCBVSDwYDH46GrqyvtMiaTCZfLlfR4WVlZ0jLjY9USIjsxT1dXV5LcTswzMjJCIBDAarVy7Ngxvv/973P77bfzD//wD+zcuZPPfvazmEwmbrjhhvN6zhdKzsnrO+64Y9KO9PX19fr/nz17lre+9a284Q1v4Ic//OGk60/7QTQYwOeDgwcQGQR2nuwxlSaOgYODAEkCey6TqoljJoE9l5i2wH5rE53fugc5IuX07UOzSaLiej6I61SMF9e5VHE9Xlw731SVF9dzjCRxbbVCdfpb37J5m2N+/5cnz9R4/fXXOXDgAEuXLqW2tjZr21EURa/urqqqYtGiRfOuMWMoFKK9vR1ZltmwYcOcaJaYCoPBQFlZGWVlZXrMQSKbWtM0XagVFRUlNZ6ajETsTCgUYv369bOSsT0ZkiThLjTTe2oYNaLhdpoZGUmuQtbGyWTvYDCpQFsZE0JotcfuGh4b1yFUDUmOye9ovGmib/TcNoQmkGQpduwSmHjwKMXltilNZa4ajKBYjIRHJ+ZvS/Hth4bTyOm43E4VfwIx2a6o2rlq9cvLUs6XCiEER48e5cyZMzQ1NVFYWDjlZecLiaicNWvWTMisNZvNVFVVUVVVhaqqSfEi0WiUoqIiPSvbZJp7d6OfOXOGLVu2sHnzZh566KG8uJ5DCE2kjAHKFRJjH98X4Wtf+xp33313ymWmWmw719E0jaamJj0ne82aNezdu5fHHnssL6+nSuKgZSqcOXOGt771raxbt44nn3zywnZkS5bCmeN5gT3LTFdg5wKXmsCuPzaQz8A+D+Z7VEgui2sgL67nOBPE9bJGpDQnyHny5JldNE3j4MGDnDlzhrVr12b91v7h4WGGhoZobGykoqICSZLmlbj2er20tbXhdrtpbGzMGbGTiDkoKiqioaGB4eFhent7OXLkCHv37sXj8ehV2ZmEWigUoq2tDaPRSFNT05wV9wALKh0cODyAyWpgeCCYlHkNYLcaSPxyRQORCckiXUcGsVbGxKwxquIbCk6Q18QrtyPemESOjGm0iKqBQUZOc4geHgpi8lgJ9wdSTjcAakQlEpqYaQ0xMa36J4ptiJ0zSJqIjSEFWlTDHxffDeUFlLqndveUEIJDhw7R3d1NU1PTRclUn2ucPn1aj8oZX7E5HkVRKC4upri4mIaGBrxeLz09PZw+fZr9+/fr+fQlJSXY7fZZ31d2dXWxZcsW3vzmN/P9738/Z/ZvlwpCy/HK67ivOH36NA6HQ388U9X1VItty8vL6enpSXo8Go0yMDCQNtKrvLyccDjM0NBQ0ne5u7s7aZne3t6k5bq7u/XlE/9NPDZ2HofDgdUa27dWVFToGdoJli1bxs9//vOMzy2bzFv7eubMGa666ioWLFjA/fffn/QGnk++m2S3QcMyOHggL7BnmekI7Fzh0hDYAqjQl8sL7KmTF9dzG9kg58X1HCaluDYaIYO81oRAy1LmY7bWmyfPfEEIQSQSobm5OavRFokYib6+PgB6enqQJImSkpI5LTinQ39/P7t376a2tpb6+vpZF03niyRJuFwuXC4XS5Yswev10tvbq1fnO51OSktLKS0t1U+8AXw+H21tbTidTpYvXz7nxdba5SX89rljhAGDQZ4gr32jYT3n2ixgfKCgOiYT+3hbF0defp2xb7kW0VAsse+Y6p/4GxgZDGAuL0RJ8/toMchowMhgankdGA0jG9O/xmZFRkOQOtUagkMBNFVgUiT+9m8W8ZedZ+js88dyQgRoEZXVdW7u/cIb025jLEIIDhw4QH9/P01NTXMmKudikhDXieaz00GSJAoLCyksLGTRokUEg0E9XuTYsWOYzWa9Ins24kV6enrYsmUL69ev5/HHH0dR0vcyyTM7zJfK60TD4akw1WLb5uZmhoaGaGlpYd26dQA8//zzaJrGFVdckXKZdevWYTQaee6557juuusA6Ojo4NSpUzQ3N+vz7du3j56eHj2WZPv27TgcDl1GNzc385vf/CZp3du3b09axxvf+EY6OjqS5jl06BALFiyY9Llli3lrXrdv36435Kiurk6adl5NCISGZLcj8gJ7TjBVgS0rclLFwVzm0hDYkBfY0yMvruc2erPYvLiek6QV16oKft9sDy9PnjwpUBSFVatWZbVpWCQSob29nWAwyPr164FYpdKpU6fYv38/brdbl6EXmms5W5w5c4aDBw+ybNkyKisrZ3s4M0pBQQEFBQXU1dURDAbp7e2lp6eHw4cPY7fbKS0txWazcfDgQaqqqliyZElOiPur31jLqmXF3P6NP+NTBYFxFYtq9Nw5zciAf8LyY2NFpPj5z9ivkToUxFhoJt0nWopvb2yjxbGMDgWx2f9/9s47PIpy7cP37Kb3XgkpBAihk0IRAUUBpYRiAQEPEVEEPH7iUbEfxa4oduziEVQkCCoKIsWKAilAIAmEXhI2Ib1vdub7I+6ahCQkkM2WvPd17aXM7s48m9l6zzO/xxalVm7y7+lkp/5nQGQTlJdUU1VSDYrC0IGBHDpawPniavSGXVtcjZ0KXn1iCD26B3FX4kC0tTLfbznCpm3HCO/myQPz45pdf31kWebAgQOUlJSYbVSMsTl58iRHjhy5JHHdFA4ODoZ8ep1OR0FBAXl5eYZYn/rxIsY+AJifn8/EiRPp06cPn3zySZtihIzF888/z0MPPcQ999zD8uXLTV2OeaCTmz2bwiIwYu29evVi3LhxzJs3jxUrVqDValm0aBHTp083fGafOXOG0aNH8+mnnxIfH4+7uztz585l8eLFeHl54ebmxt13383QoUMZMmSIIZs7KiqK2bNn8+KLL5Kbm8ujjz7KwoULDd9n5s+fz5tvvskDDzzAbbfdxrZt21izZg0bN2401HfvvfcybNgwnn32WW666SZ27drFe++916ooZmNh+le5kZgzZ85F2/XbRFkZuDoKgW1GtEZgq/7uWBAC2/gIgd3+NC2uDwlxbSboxbWiKGI4oxnSorguKwFt07mbUJdLrROZ1wKByZAkyWjyury8nJSUFBwdHYmJicHOzg5JkgwytLKyEo1GQ25uLllZWbi5uRlEtiV0burzfU+dOsXAgQPx8mr7YDtLwsHBgZCQEEJCQtBqteTn53Pq1CmOHj2Kra0tiqIYTrG2BIHt4+WEi5Md586WonK0aVhz/fKbGKao7zuVZIXamguvr6nU4gAUNyOntdW12AG6mqZjPxzt1EjVumb/jqVFVYZhjIE+jlRU1FJUXmO4fW2lFnQKd87sy00JvQCorKpl3bdZ/PTrCWp0Ov49PwLNuaOcPXMIHx8ffH19uf6aMBKu697kNptClmX2799PRUUFsbGxFnsA6nLQi2tjDadUq9WGDlNFUSgpKSEvL48TJ05w4MAB3N3dG8SLtCeFhYUkJCQQERHBqlWrzOJMmd27d/Puu+/Sr18/U5diVlhL57WxWLVqFYsWLWL06NGoVCqmTZvG66+/brheq9WSlZVFRcU/BytfffVVw22rq6sZO3Ysb7/9doP1fvnllzzwwAMMHToUZ2dn/vWvf/HUU08Zrg8PD2fjxo3ce++9vPbaa3Tp0oUPPviAsWPHGm4TFxfH119/zUMPPcRTTz1FeHg4y5cvZ+bMmUb8i7SMMK6tRa6FslJwcW1WYAs6ns4ksC2B1gtsCfgnvkcI7Aux9o5rtRqrEdeyVhbi2tyQpJbFtSKDSpxeKhB0Ns6fP09aWhqBgYFERkY2OZjR0dGR0NBQQkNDqa6uNnT1Zmdn4+LiYhDZ5pD32hidTmfoNo2Pj+90+b62trbodDpKS0vp3bs3tra2aDQa9u7dC9Sdzu3n54eXl5dZRwyEBrty6Gghju721NTvplb/83yTmxDM2uq6L4E1pU0fnNV/y2puKKJKqZM1cq0O6YJEbSgrrkL/rcbeVoWdjYqSCq3hdSBrZXRaHd2C3Xh32RgkSaKgsJI1GzL59a/TFJVruWdeDNdf282wTkcHG2be2JuZN/Y2LFMUhdLSUjQaDcePH+fAgQN4enoaZGj9aJjG6HQ69u7di1arNRyc6mycOHGCo0ePGk1cN0aSJNzd3XF3dycyMtJwNoQ+o97R0dHQke3h4XFZ8SLFxcVMnjyZwMBA1qxZYxb7t6ysjJkzZ/L+++/z9NNPm7ocs0LRWXjmtZFr9/LyYvXq1c1eHxYWdsGBfAcHB9566y3eeuutZu/XtWvXC2JBGjNq1ChSU1NbvM2ECROYMGFCi7fpSIS8bi2SBLqWBbbANLQksIt35aC2VVuFwJYAS3jrb/MQx78RAvsfbO3UREX5Eh1mveI6OAirEdeKoghxbU5IEpKj3cXFtXPzpxDLsmK09yPxPicQmIZTp06RkZFBjx49CA4ObtVgRnt7e8Np8vquXo1Gw7Fjx3BwcDCIbDc3N5OL7JqaGvbu3YuiKMTHx5uF1OlIFEXh6NGjnDx5skHHub4ztKioCI1GQ2ZmJlqtFm9vb/z8/Dok4qCtREd68eP241SVa1HZ1ZfsEuhkFEDXROc1St1QxtrKpoci1tbUfWfRVTf9hbGqshab8hqDuHZyUFNR9Y8kV3QyuiottiqJN5ZeTbdwT06dLuaL9Zn8lZpLcVUt/bt5seypqwyvBy9PR+bPGcj8OQNb/fglSTJkzEZGRlJZWWmQoYcOHTJEw/j6+uLq6vpPZ3dtLWlpaSiKwqBBg8xuv3YEHS2um6L+2RD6AXR5eXns378fWZYNHfXe3t5t2kelpaVMnToVDw8P1q1bZzYd9QsXLmT8+PFcc801Ql43QnReC9oTIa9bi5MrSNoWBbbkaIdS2dwICoExaU5gK7KCTquzCoEdGAg5OUJgWzudRVzb20tWI66REOLaXPhbXEsqqWVx7eIG5c3HhggEAtPSniJYURSysrI4c+YM/fv3x8vL65I6/2xtbQkMDCQwMBCdTmcQ2SkpKdjY2BhEtiniKfSDCV1dXenTp49ZdxUbA1mWyczMJD8/n7i4OFxcXBpcL0kSnp6eeHp60qNHD8rKytBoNIaIA33Gua+vr1lkI08YHYGznZqVm7PJK2n421Ku0VHbTKwHgFytQ1fZwkDiqlpDN6FaJTWIyJIAbWkNKAqzp/Rizoy+7M/IY+03WaQe0FBWXYubWuKt5WMJ9HcFIKSLO/cvqhsuVlFRg5NT+x80cXR0pGvXrnTt2tVwEEkfUWFjY4Ovry9eXl4cP34cGxsbBg4c2OleAwDHjx/n2LFjxMTEtHq4nLGp/96oKArFxcXk5+dz7Ngx0tPT8fT0NMjslmKZysvLufHGG7G3t2f9+vVm8ToF+OKLL0hJSWH37t2mLsU8keW6i6ViybVbIUJetxYbm7ofwuUlzQpsiVoQAttkNCWwAasR2M7OEoGBihDYVkxnEtfaWoXAUEerENdu3T2FuDYH6olrRScjtSSuLyKuZEVBNlLerrHWKxAILqS2tpa9e/dSXl5OTEwMLi4u7SKW1Wo1/v7++Pv7I8syBQUFDeIp9LLmUkV5WygsLGTv3r0EBwcTGRlp8g7wjkan07Fv3z4qKyuJj4+/qNSSJAlXV1dcXV3p1q3bBRnnrq6uBpFtqmgYSZK4ekQY6349eYG8rq2ubTb2A0DW6rABmrtFTXEVKBAW6MJ7y8by219n2PDDYTKOFFCjU5DLa1j0rwFMGd8DgL69fOnbyxeAnHOl2Nvb4OXRdGyHMcR1Y+ofRNK/9s6dO8f+/fuBuk57jUZjlh31xuT48eMcP37crMR1YyRJwsPDAw8Pjws66g8fPoyTk5MhGsbd3d3w2qusrOTmm29GlmU2btxoNnFIp06d4p577mHLli1mI9PNDUW28NiQTuokzBUhr9uCjQ04u11UYEv+3tDCEEfd1h0dW3cnorHA9rsuHJWXA5IkUZldSFlqHiobFc59vHHu42P4UMz57KApy26RxgK7dz91i0Mcf/2h6SEspuBSBLbniaP4PfAYG5cuN0XJJsPWTs2AQDsirEBcX3mdywXLGg9ntBRxHTgrGkUnU7Izh5qcclBJeAwPxs7fWUSFmAj16FEXLGs8nPFyxLVAILAOKioqSElJwc7OjpiYGOzt7Y0iIlUqFT4+Pvj4+BAVFWWIpzh48CA6nQ4fHx9DPEV7d4Pm5ORw8OBBevbsSZcuXdp13ZZATU0NaWlpSJJEXFzcJcnK+hnnNTU1hozzo0ePGqJhGsu0jiLE35mjjYYrqhSwValo7tyh2spaqsprsFOpeH3p1RzIzGfT9mMcPV2CDNQUV9OnmyfLnxmNJEmMHBbCyGEhAGQcyqesXEvcwMAm163vtjYXVCoVrq6uHDp0CF9fX0JDQ8nPz29zTralc+zYMU6cOMGgQYPMVlw3Rf2O+traWs6fP09eXh5paWm89dZbKIrCmDFj+Oabb6ioqGDz5s24uprPczA5ORmNRsOgQYMMy3Q6Hb/88gtvvvkm1dXVnfIMgPqI2BBBeyLkdVtphcCuP8SxOYEtMB7NZ2B7AlCWmkdlZiFAA4FtzjQ3xLE5gW1OtFlgXxVLzotLUWmlTtOBre+4tgZx3RSNxbUlRYU0Ftfuw4OEuDYzGovrFqNCWimuRea1QGBaLve7WUFBAampqfj7+9O9e3fUanWHfN9TqVR4eXnh5eVFz549KSkpMQx7TE9PbyCyL6crVFEUg7Dq378/Pj4+7fgoLIOKigpSU1NxcXFpt6gUOzs7goODCQ4ObiDTUlNTUalUBpHdER31AFHhHvy891yDZdpqHeXFVaAojB8ZQEFhIUdPSZwrrAJJora0GidbNR+8Mo4AP2d6RHoxZUIPFEXhtz9Pk32siMRb+ja5vV49LOt5VFlZSXJyMh4eHvTu3dvQ2dtcTrZ+YGf9nGxLR/8+EBMTY1Zit63Y2NgYzmZRFAWdTsdXX33Fww8/TFVVFSNHjuTTTz9l4sSJhIWFmbpcAEaPHm3o+NeTmJhIVFQUDz74YKcX1/D3wEaV5X7vteSucWtEmNVLQQhss6etAtsS6GwCO+JoQaeIELH2qBBLFteAENdmjjHEtUAgsGzOnDnDgQMHiIyMJCQkpFWDGY2BJEm4u7vj7u5OZGQk5eXlDXKWvby8DPEibRmuKMsyGRkZnD9/ntjYWIsWVpdKSUmJ4eBEz549jbJ/68s0WZYpLCwkLy+vQUe9r68vPj4+2Bjpt941Q0M4crSIXQfzKK7R1cViKQqKVsfMiUF066pj0KCrcXV1paamlu9+PMKefbk8uGgw7m4NYwwkSeLKoSFcOTTEKLV2NOXl5aSkpBjOeGj8HGguJ3vPnj2GnOyOPBBhDPQDSi1dXDdGkiRGjBjBhx9+SPfu3fnggw/47bff+Prrr1m8eDFRUVGsXLmyQcezKdDPGKiPs7Mz3t7eFyzvrIjOa0F7IqzqpSIEttnTFoFtKXQqgf031iywhbg2b1Q2KiGuzRhjimvReS0QWB6KonDo0CFOnTpFv3798Pb2NhspJUkSLi4uuLi4EBERQUVFBRqNhrNnz5KZmYm7uzv+/v4XjTfQarXs27cPrVbbqnxna+T8+fPs3buXiIgIQkNDO6yj3tvbG29vb0NHfV5eHkePHiU9PR1vb2+DDLW3t2+37To72bF4XgwARSVVrP3+MLv3axgxypPQIIVBg+IMQ+7s7GyYOqEnUyf0bLftmytlZWUkJycTGBhI9+7dL/ocaJyTXVhYaIj2qa2tbXAgwlJysq1VXEPdrIJ58+Zx+PBhtm/fjp+fH3Fxcdx7770UFRWxadMmunbtauoyBa1Bp4DKMmaNNYnovDYrhFG9HITANntaK7BVapVFDnEUAttyEeLavNEPZxTi2jwRHdcCgaA+tbW17Nu3j9LSUmJjY9ttMKOxcHJyIiwsjLCwMKqqqgw5y4cOHTIMDPTz82swmKyyspLU1FQcHR2JjY01WrevOXP27FkyMjKIjo4mMLDpXGZj01RHfV5eXoMDEfp4Cr1Ybg883BxIvDGamJ61VFVVMWjQoHYV5ZZCSUkJKSkphISEEBER0ebXef0DEVFRUZSWlpKXl2dROdlHjhzh1KlThvc6a0Kn07FgwQL27dvHjh078PPza3C9h4cH06dPN1F1F2fHjh2mLsGsEJ3Xgvak833raW+EwDZ7WiOwVTZ1ckMIbOMjBLYQ1+aOXlwriiKGM5ohHSGuRee1QGBa2iKkqqqqSE5ORq1WExcXh52dnVmL68Y4ODgQEhJCSEgINTU15Ofnc+7cOY4ePYqjo6NBgh46dIiAgACjxWSYM4qicPz4cY4fP86AAQPw9vY2dUkGnJ2dcXZ2JiwsjOrqasOBiOzs7HbNWdZqtaSlpaEoCrGxsRbTIdyeFBUVkZqaSnh4eLvkHkuShJubG25ubnTr1s3sc7IVReHo0aOcPn3aasX13XffzV9//cWOHTsICAi4+J0EZo3IvBa0J8KktgdtFNiCjqczCWxLoDMLbGsX12o1ViOuZa0sxLW5IUmi41ogEBgoKioy5N726NEDGxsbkwumy8HOzo6goCCCgoKora0lPz+fkydPcuzYMWxtbVGpVBQXF+Pu7m7Rj7MtKIpCZmYmGo3G7DO+7e3t6dKlC126dEGr1XL+/Hk0Gg179uzB1tbWIEI9PDzaFGlTXV1NamoqdnZ29O/fv1MOgisoKCAtLY3u3bsTEmKc3G5zzslWFIUjR45w5swZYmJirE5cy7LMfffdx88//8yOHTsIDg42dUmCdkB0XgvaEyGv24s2CGyBaWhJYBfvykVtq7YKgS0BlvA22xkFdmcQ18FBWI24VhRFiGtzQpKQHO06RFzLioKsGKnz2kjrFQg6Gzk5OaSnpxMREUFISAgqlcqqhK5araaqqoqysjL69u2LWq1Go9GQlpaGJEmGaBFPT0+zyfZub3Q6Henp6ZSVlREfH2+2MQ5NYWtrS0BAAAEBAciyzPnz58nLy2P//v0oioKPjw9+fn54e3u3KKMrKytJTk7G3d2d3r17W+2+bon8/Hz27dtHVFQUQUFBHbJNc8rJ7gziesmSJWzatInt27cTGhpq6pIE7YWsWHb3soU6B2tFyOv2pJUCW3K0Q6msMXW1nZLmBLYiK+i0OqsQ2IGBkJMjBLa50VnEtb29ZDXiGgkhrs2Fv8W1pJJEx7VA0AloSUIrikJ2djbHjx+nT58++Pj4WJ3Qk2WZrKwsNBoNMTExuLu7A+Dr69tApKWnpyPLsqGj92Ii1JKoH5Ohj4OxVFQqlaFrV1EUiouLDRnn1dXVeHt74+fnh4+PT4PHWVZWRkpKCn5+fp0yLgbg3LlzpKen07t3b5PFSJgyJ1v/fnf27FliY2Mb5OBbA7Is8/jjj/P111+zfft2unXrZuqSBO2JLNddLBVLrt0KEfK6vWmFwJaoBSGwTUZTAhuwGoHt7CwRGKgIgW1GdCZxra1VCAx1tApx7dbdU4hrc6CeuFZ0MlIHiGudoqAz0vuLTnReCwSXjE6nY//+/RQVFRETE4Obm5vVCT398Mmqqqomu40bi7T6IrSmpsbQ0evj42OxQx31wymdnJwMXefWgiRJeHh44OHhQffu3SkvL0ej0XDy5EkOHjyIh4cHfn5+2Nvbk5GRccmDCa2BnJwcDh48SL9+/fD19TV1OUDrc7J9fX0v+/3J2sW1oig888wzrF69mm3bttGjRw9TlyRoZxSdgiJZ7vdei+4at0Is8xuNudNKgS35e0MLQxx1W3d0bN2diMYC2++6cFReDkiSRGV2EWWpGlQ2Kpx7e+Pc18fwxSPns4OmLLtFGgvs3v3ULQ5x/PWHsg6usHkuRWB7njiK34OPsfGp5aYoudXY2qkZEGhHhBWI6yuvu/A0xcbDGS1FXAfOikbRyZTszKEmpxxUEh7Du2Dn7ySiQkyEevSoC5Y1Hs7YEeJaIBCYJ1VVVaSkpCBJErGxsTg4OFid0KuqqjJkG8fFxV00jqCxCC0rK0Oj0XDs2DHS09MNHb2+vr4W07lcWlpq6DaOioqyun1cH0mScHFxwcXFhYiICIMIPXPmDGVlZdjb2yNJEuXl5Tg7O1v136Ixp0+f5tChQ2Y3oLMxzeVkp6SkoFarLzknW1EUDh8+TG5urtWK6xdffJEPPviAbdu2ER0dbeqSBEZAZF4L2hMhr41FG4c4NiewBcaj+QxsDwDKUjVUZhUCNBDY5kxzQxybE9jmRJsF9lWx5LywFJVWMtsObH3HtTWI66ZoLK4tKSqksbh2Hx4sxLWZ0Vhcd2RUiCwrRntfMdf3K4HAnGj8naukpITk5GQ8PT3p2bMntra2FvG9rC2UlJSQlpaGj48PUVFRbY5CkSQJV1dXXF1d6datm6Gj9/Tp02RkZODp6WkQ2Q4ODkZ6FJdHQUEBe/fuJSwsjLCwMKvbxxfD0dEROzs7KioqiIqKMuScHzt2DHt7e0POubUP7Dxx4gRHjx5l4MCBeHp6mrqcVtNUTnZeXl6bc7Lri+uYmBirFNevvfYab7zxBj/99BN9+/Y1dUkCIyE6rwXtiTCmxkQIbLOnrQLbEuhsAjviaIFZRohYe1SIJYtrQIhrM8eU4logEJgXubm57N+/n7CwMEJDQ61uMCNgGOQXHh7ebtLW2dmZ8PBwwsPDDR29586dIysrCzc3N4MIdXJyaodHcPnoIyJ69erVYUP5zI1Tp05x+PDhBjEZQUFB6HQ6zp8/32Bgp76j19vb26oy348ePcqJEycYNGiQIevdEqkf79OzZ09DTvaJEyc4cOCAIR6mcU62oigcOnSIc+fOERsbazavz/ZCURTefvttXnrpJTZv3sygQYNMXZLAmIjMa0E7ImypsREC2+xpi8C2FDqVwP4bcxLYQlybNyoblRDXZow5iGvFiJ3X4hREgaD1HDlyhKNHjxIdHY2fn59VSTo9emEZHR1ttIF09aMNampq0Gg0aDQasrOzcXZ2NohsFxcXkxwYOH78OEePHqV///74+FhGs0h7oigKx44dM0hbDw+PBter1WrDPpJlmaKiIjQaDZmZmWi12lZ39JozjfOdXV1dTV1Su9GWnOycnBzy8vKsVlx/8MEHPP300/zwww/Ex8ebuiSBkRGd14L2RJjSjkAIbLOntQJbpVZZ5BBHIbA7DiGuzRv9cEYhrs0TcxDXAoHA9MiyzL59+zh//ryhA9Pauq31HZY5OTlNCktjYWdnR5cuXejSpYsho1ej0XD8+HHs7e3x9/fHz8+vQ4Zh6v8G+ngES+60vVTq/w1aI21VKhVeXl54eXkZOnr1++/AgQN4eXnh6+trGPpoCSiKQlZWFhqNxirznRvTXE727t27URSFgIAAKioqcHBwsJoDdoqisHLlSh577DG+/fZbhg0bZuqSBB1AbW0ligUPKtfpqkxdgqAewpJ2FEJgmz2tEdgqm7ovEEJgGx9LFNhCXJs3enGtKIoYzmiGmJO4lhUF2Uhfto21XoHAmjhy5Ahffvklt9xyS4dI1I5Gp9Oxf/9+ysvLiY+PN1mHZf2M3vrRFPphc/puXw8Pj3aXaDqdjgMHDlBSUkJcXJzVdZm2BlmWOXjwIEVFRZf0N6jf0RsZGUlFRQUajYbc3NwG8TC+vr5mK4QVRSEjI4Pz588TFxfXIEKjM2Bra0tAQADFxcXY2dkRGRlJSUkJGRkZVtVVv3r1ah588EE2bNjAyJEjTV2SwMjY2dkREBDAgbRHTV3KZRMQEGAxA4+tHWFIO5I2CmxBx9OZBLYlYEkC29ZOTVRP6xXXajVWI65lrSzEtbkhSWYjrgUCgekpLS0lNTWV1157jX79+pGQkEBCQgKRkZEWL7Krq6tJS0tDpVIRHx9vNkKqcTRFQUEBGo2G/fv3oyiKoZu3PTKWtVote/fuRafTER8f3ynFgE6nY9++fVRVVREXF9cuXdJOTk6GYZfV1dWGaIrs7GycnJwMIttcDgjJstzgAIa5DhI1JoqikJmZSX5+vkHeBwUFtSkn29xZu3Yt9957L2vXruXqq682dTmCDsDBwYFjx45RU1Nj6lIuGzs7u0753mSOCHnd0bRBYAtMQ0sCu3hXDmpbtVUIbAmwhP4/SxDYBnEdbr3iOjgIqxHXiqIIcW1OSBKSo51ZiWvZiJnXpo42EggsgUGDBvHTTz+Rn5/P119/zbp163j66aeJiooiISGByZMnExUVZRYCri2UlZWRmpqKp6cn0dHRZhsJoFKp8PHxwcfHB0VRLshYri+ybdp4tmhVVRWpqak4ODgwcOBA1Gq1kR6F+aLVaklLSwMgNjbWKAcw7O3tDfEwtbW1hmiK+l31vr6+eHp6muR5KMsy+/fvp6KigtjYWIuJOGlP6ovr2NjYBkK6LTnZ5nIwoinWr1/PggUL+OKLLxg3bpypyxF0IA4ODkL6CtoVIa9NQSsFtuRoh1Jp+UerLJHmBLYiK+i0OqsQ2IGBkJMjBPbl0lnEtb29ZDXiGgkhrs2Fv8W1pJLMRlwLBALzQJIkfH19ueOOO5g3bx6FhYVs2LCBdevW8dJLLxEeHk5CQgJTpkyhd+/eZiuC9Zw/f559+/bRtWtXIiIizFY2NUaSJDw9PfH09KRHjx6GjOXs7GzS09Px9vY2iNCLSdiysjJSUlLw9vamV69eZr/PjEF1dTUpKSk4ODjQr1+/DpH3NjY2BAQEEBAQYOiqz8vLIz09HVmWDRLUx8enQ+rR6XTs3bsXrVZrNHlv7ujjUgoKCi4Q103RXE62/mCEfh96eXmZzevqu+++Y968efzvf/9j4sSJpi5HIBBYOEJem4pWCGyJWhAC22Q0JbABqxHYzs4SgYGKZQnsswrBQeYjsDuTuNbWKgSGOlqFuHbr7inEtTlQT1wrOhnJjMS1LBuvQ1q2jI8LgcCskCQJLy8vEhMTSUxMpLi4mG+//ZZ169Zx9dVXExgYaOjIHjhwoNnIGz1nzpwhMzOTXr16ERQUZOpyLpnGGctlZWVoNBpOnjzJwYMH8fLyMojsxp20hYWFpKWlWZy8b08qKytJTk7G3d3dZAdc6nfVR0VFUVxcbIgWSU9Pb7APjRHnUltbS1paGoqiMGjQICGuY2Pb3J1aP6telmUKCwvJy8sz5GTrDyiZMid78+bNJCYm8tFHHzF16lST1CAQCKwLIa9NSSsFtuTvDS0McdRt3dGxdXciGgtsv+vCUXk5IEkSldlFhgxs597eOPf1MXwRz/nsoCnLbpHGArt3P3WLQxx//aGsgytsnqqqtgtszxNH8XvgMTYuXd6utdjaqekfaEc3KxDXV17ncsGyxsMZLUVcB86KRtHJlOzMoSanHFSSGM5oYtSjR12wrPFwRnMS1wKBwPxxd3dn1qxZzJo1i7KyMr7//nuSkpK4/vrr8fb2ZtKkSUyePJm4uDiTxlIoisKRI0c4deoUAwcOxMvLy2S1GAMXFxdcXFyIiIigsrISjUZDTk4OmZmZuLu7GzK0S0pKSE9Pp2fPnnTp0sXUZZuEsrIykpOT8ff3p2fPnmYh7yVJwsPDAw8PDyIjIykvLycvL4/Tp0+TkZHRYB+2R8ayVqslNTUVtVrdaSNjLldcN0alUuHt7Y23t3ezOdn6mJ+Oysnevn07s2fPZsWKFdx0000dss2meO6551i3bh2ZmZk4OjoybNgwXnjhBXr27GmymgQCwaUj5LWpaeMQx+YEtsB4tGaIY2VWIUADgW3ONDfEsTmBbU60WWBfFUvOi0tRaaV266TUd1w3FNeHLFJcN0VjcW1JUSGNxbX78GAhrs2MxuLaHKNCdIqCTjFO57Wx1isQdFZcXFy46aabuOmmm6ioqGDz5s0kJSUxbdo0nJ2dmThxIpMnT2bo0KFtzme+HHQ6nWEYXXx8PM7Ozh22bVPg6OhIaGgooaGhVFdXo9Fo0Gg0HDp0CICAgAA8PDxMW6SJKCoqIjU11ay7ziVJMhyMCA8Pp6qqiry8PDQaDYcPH8bZ2dkgsl1cXNr8GGpqakhJScHe3r7D4lLMDUVROHjwIEVFRe0irhvTUk62fh8aOyf7119/Zfr06bz++uvMmjXLpM/1n3/+mYULFxIXF0dtbS0PP/wwY8aM4eDBg1b/fiwQWCPChJoDQmCbPW0V2JZAZxPYEUcL2iVCxNqjQixZXANCXJs5liCuBQKB5eLk5MSUKVOYMmUKVVVV/PTTT6xbt45bbrkFW1tbJkyYwJQpUxg+fLhRT6evqalh7969KIpCfHy8UeIXzBn9sMCqqipKSkro2rUrpaWl/PXXXzg6OhokqKurq1mK3PYkPz+fffv20b17d0JCQkxdTqtxcHAgJCSEkJAQQ8ayRqPh+PHj2NvbG7p5PTw8LroPq6qqSElJwcXFhT59+phdrE9HUF9cx8TEdMggu8Y52efPn0ej0RgtJ3vnzp3ceOONvPjiiyQmJpr8tb1p06YG//7kk0/w8/MjOTmZESNGmKgqgUBwqQgLai4IgW32tEVgWwqdSmD/zeUIbCGuzRuVjUqIazPGksR1Xea18dYtEAiMj4ODAxMmTGDChAlotVq2b99OUlISt912GzqdjvHjxzNlyhRGjRrVrnK5vLyc1NRUXF1d6dOnT6fsMJVlmQMHDlBcXNyg67y2ttYg0Pbs2YOtra1BZLdGgloaubm5HDhwgOjoaAIDA01dziVTP2NZp9NRUFCARqNh7969AAaR7eXldcHzXZ/z7enpSXR0tNXt49agKIrh9dBR4roxtra2DYZ2tndO9p49e5g2bRpPP/008+fPN8v9XFxcDGB18U0CQWdBGFBzQghss6e1AlulVlnkEEchsJtHiGvzRj+cUYhr88SSxDXUDWs03sBGERsiEHQ0tra2jBkzhjFjxvDWW2/x22+/8dVXX7Fw4ULKy8sZP348CQkJXHPNNZcllgoLC9m7dy/BwcFERkaapcAxNrW1tezduxetVktcXFyDwY02Njb4+/vj7+9/gQSVJAlfX1/8/f3x9PS0+O7cU6dOcfjwYfr374+Pj2Wcldka6nfsKopCUVERGo2GzMzMCySoPipEPxyyM74e9OK6pKSE2NjYCwaZmoL2zslOS0sjISGBRx99lLvvvtss97Msy/zf//0fV1xxBX369DF1OQKB4BIQ9tPcEALb7GmNwFbZ1H3hFgLb+HSEwBbi2rzRi2tFUcRwRjPE0sS1QCCwbmxsbBg1ahSjRo3i9ddfZ+fOnaxdu5b777+fwsJCxo0bR0JCAmPGjGlTLmpOTg4HDx7s1EMJq6urDbnGsbGxLWaM15egsiwbJOiBAwfQ6XQGeebt7W1R3euKonDs2DFOnDjBoEGDrDrnW5IkPD098fT0pEePHpSVlRmiRQ4cOACAp6cnYWFhZik0jY2iKKSnp1NaWkpMTIxZiOvGXG5Odnp6OhMnTuT+++/nvvvuM9v9vHDhQtLT0/ntt99MXYpAILhEhPk0R9oosAUdT2cS2JbApQhslQQnTxSiu4jAtrNVExHhZbXiWq3GasS1rJWFuDY3JMkixbXovBYIOgdqtZrhw4czfPhwXnnlFXbv3s3atWt54oknuOOOOxgzZgwJCQlcd911uLq6NrmO+rLS2rps20J5eTkpKSmGeIi2dE6rVCq8vLzw8vKiZ8+elJSUGIY9VldX4+Pjc1mRBh2FoigcOnSI3NxcYmNjm33OWCOSJOHq6oqrqyu+vr4kJyfj7u6OTqfj999/x9XVFT8/P3x9fXFxcTF1uUZHH51jzuK6KS6Wk33+/Hlqa2uZMGECx48fZ8KECSxatIiHHnrIbMX1okWL+O677/jll1867YFFgcAaEPLaXGmDwBaYhpYEdvGuHNS2aqsQ2BJgCarlUgS2i8vFv0iqVRIRgS5WK66Dg7Aaca0oihDX5oQkITnaWZy4FggEnROVSsXgwYMZPHgwL7zwAmlpaaxdu5YXXniBu+66i9GjR5OQkMD48eNxd3dHkiSqqqp45ZVXuOKKKzqdrKxPUVERaWlpdOnShW7dul2WxJIkCXd3d9zd3YmMjLygm1cfS+Hr62tWgzBlWTYM5IuLi8PJycnUJZmEoqIiUlNTCQ8PJywsDKgbYJqXl4dGo+Ho0aM4ODgY9qH+tWRNyLJMeno6ZWVlFiWuG9NUTvbKlSt5/fXXufPOOwG49tpr+fe//22W+1BRFO6++26+/vprduzYQXh4uKlLEggEl4GkKIoleCmTUVJSgru7O0WH38DN9eKZT+1ObW2dwFYUUNuAiytIKhS9uK6tRdHJKJU1HV+bAAC5qAo5vwoAydMelZcDuasykFQSatu60xzlWtliBDZAdYWOwrNVoEB5uUJOjmUIbAAHBwgOklCpwN5ZjX+0B+4DfLHt1wUpshuKf3eKbHtwqjSA06UXf92oJYkwd7XVimt7e8lqxDUS+F0dKsS1OfC3uJZUktmK65LSSjy6301xcTFubm51y/7+zF+ydhf2TsbpDKuuKOP5G+IbbFcgMBUlJSXieXgR9Jm1a9euZd26dWRlZTFq1CiuvvpqVq9eTUVFBVu2bMHPz8/UpZoEjUZDeno63bt3JyQkxKjbqqioQKPRoNFoKCkpwcPDwzDw0RRD8PTodDr27dtHVVUVgwYNslhZebkUFBSQlpbW4nNBP7RTH02hUqkMItvLy8vis8714rq8vJyYmBizOsDSXmRnZzN69GgiIiLQarXs37+f4cOHk5CQwOTJkw0HLUzNggULWL16NRs2bKBnz56G5e7u7q3K8hYILA397xhr/Y0hOq/NnVZ0YEvUgqOdENgmoqkObABFVtBpdRbfge3sLBEYaDkCu7Ud2JKrgqt9AIrS8pdklaTDx956xbW2ViEw1NEqxLVbd08hrs2BeuJa0clIZiiuBQKBoLVIkkSfPn3o06cPTzzxBIcOHeL999/nv//9L1VVVQwfPpxvvvmGiRMn4ufnZ5YdiMZCP5SwT58+HSLvnZycCAsLIywsjKqqKoPIPnTokCGWws/Pr01Z5ZeLVqslLS0NgNjYWLOONTEmeXl57N+/n6ioKIKCgpq9Xf2hnfpu3ry8PA4ePIhOp8PHxwdfX198fHxazEw3RzqDuD5x4gQTJ07k5ptv5vXXX0elUnHy5Em+/fZbNmzYQElJCY8//ripywTgnXfeAWDUqFENln/88cfMmTOn4wsSCASXhei8vggm77zW04oObJydoYUhjrqtOzq25k5GUx3YkiRRmV1IWWoeAI49PXHu62P4YZPz2UGT1dsa6ndg2zupWxzi+OsPZR1cXcu0pgO7yj64LpO3BSRFh0PFMYsU11ded2HnqCUOZwycFQ2AopMp2ZlDTU45qCTchwdh5+8sokJMgHr0qCaXW9JwxpY6rx9Y85dRO69fvGmw1XZFCCwL0Xnddv766y8mTZrETTfdxN1338369etZt24de/bsYdiwYSQkJDBp0iSCgoKsVmQrisKRI0c4deoUAwYMwNPT06T11I+lOH/+PM7OzgaR7eLiYrT9oB9Q6eDgQL9+/SxqsGR7cu7cOdLT0+nduzcBAQEXv0MTKIpCSUmJYT9WVFTg7e1tGBZo7t3ssiyzf/9+KioqrFZcnzlzhjFjxjBmzBjeeecdi++SFwisDdF5LTAP2jjEsTmBLTAezWdg132hL0vNozKrEKCBwDZnmhvi2JzANida04Ht5FN+UXmNrEPJOWlx4ropLFFc6xHi2vyxJHEtEAgEl8LmzZuZNm0azz77LP/+978BeOCBB7j//vs5deoUSUlJfP311zz44IPExcUxadIkJk+eTNeuXS3ie19rkGWZjIwMCgoKiIuLM4vhe3Z2dgQHBxMcHExtbS35+floNBp2796NnZ2dQWS3Z75yZWUlycnJeHh4tHlApTWRk5NDRkYG/fr1w9fX95LX0zjrvLy8nLy8PM6ePUtmZibu7u74+vri5+dndnnienFdWVlpteI6NzeX66+/nlGjRvH222932ue7QCAwHeJdx5LQC2xJ+kdgKzLS3x3X2Nj8I7AtxaZZGSoPB1Q+dRJbKaxGLqhCURQcIz1xGVj3ha4yq5Dy/flYykkPeoGNhEFgK7Jl1K4X2LKMQWAXp+Wh3XcaJfsIyqlslFOHW76czBbi2sQIcW3+WJu41smKUS/GpKCggJkzZ+Lm5oaHhwdz586lrKzlM2OqqqpYuHAh3t7euLi4MG3aNM6dO9fgNidPnmT8+PE4OTnh5+fH/fffT22jN8AdO3YY8l4jIyP55JNPmt3m888/jyRJ/N///d+lPlSBoMOJjo7miy++MIhrPZIk0bVrV+69915+/vlnTpw4wcyZM9myZQv9+vVjxIgRLFu2jOzsbIv5/tcUtbW1pKWlUVJSYjbiujE2NjYEBATQr18/Ro4cSY8ePaipqSE1NZVff/2VzMxMCgoKkOVLj/IrLS1l165d+Pj40Lt3704r8k6fPk1GRgb9+/e/LHHdFM7OzoSFhREfH8+VV15JQEAABQUF/PHHH+zcuZPs7GxKSkpM/nqqL64HDRpkleJao9Ewfvx44uPj+eCDDzrtGQYCgcC0iPZcS0N0YJs9benAthSstgO79OKd14pOpibzvBDXJkSIa/PG2sS1pTNz5kxycnLYsmULWq2WxMRE7rjjDlavXt3sfe699142btzIV199hbu7O4sWLWLq1Kn8/vvvQN0wsvHjxxMQEMAff/xBTk4Ot956K7a2tjz77LMAHDt2jPHjxzN//nxWrVrF1q1buf322wkMDGTs2LENtrd7927effdd+vXrZ7w/hEBgBEJCQi46lFCSJIKDg1m0aBELFy4kLy+Pr7/+mnXr1rF06VKioqKYPHkyCQkJREVFWUxHdnV1NampqdjY2FhMtrNarTZ0XevzlTUaDfv370dRFEMnr5eXV6uFXFFREampqYSGhhIeHm4x+6+9OXHiBEePHmXgwIFGj42xt7c3vPa0Wi35+fnk5eWxZ88ebG1tDfvRw8OjQw8kyLJsGNQZExNjEa+JtpKfn8/EiRPp27cvK1euFOJaIBCYDJF5fRHMJvO6MZeQgS0yrzuW1mRgy7WyxQxxhJYzsM0t87oxTWVgu0S4XzQ1RKlVKMossEhxfeV1LhYvrvXDGYW4Ni/0mdeWLK5byry+d/VOo2Zev3rLUKPk0WVkZBAdHc3u3buJjY0FYNOmTVx//fWcPn26ySFaxcXF+Pr6snr1am644QYAMjMz6dWrFzt37mTIkCH88MMPTJgwgbNnz+Lv7w/AihUrePDBB8nLy8POzo4HH3yQjRs3kp6eblj39OnTKSoqYtOmTYZlZWVlDBo0iLfffpunn36aAQMGsHz58nb9Owhaj8i87jgURaGwsJANGzaQlJTETz/9REREBAkJCUyZMsWsoyfKy8tJTU3F3d3dKjqNFUWhuLiYc+fOodFo0Gq1+Pj44Ofn1+KgwPz8fPbt20f37t0vehDDmjl69CgnT55k4MCBuLu7m6wOWZY5f/48eXl55OXloSiKYT96e3sbVbTKsszevXuprq62WnFdWFjIhAkTCA0NZc2aNVbZVS4QWBPWnnlt2d88OjMiQsTsaU2EiEHMWQjWFiFSkJp30cv5tDyLFNdg+R3XQlybN5Ysrq2VnTt34uHhYRDXANdccw0qlYq//vqryfskJyej1Wq55pprDMuioqLo2rUrO3fuNKy3b9++BnENMHbsWEpKSjhw4IDhNvXXob+Nfh16Fi5cyPjx4y+4reAf3nrrLcLCwnBwcGDw4MHs2rWr2du+//77XHnllXh6euLp6ck111zT4u0FpkOSJLy8vEhMTOS7777j3LlzPPzww2RmZjJq1CgGDhzIE088QUpKymVFWrQ3xcXF7N69Gz8/P/r06WPx4hrq9oWHhwc9e/Zk+PDhxMbG4uTkxNGjR/n5559JTU3l7NmzaLVaw31yc3PZu3cv0dHRnVZcK4rC4cOHOXXqFDExMSYV1wAqlQpfX1+io6MZMWIEAwYMwM7OjkOHDrFjxw7S0tI4e/YsNTU17bpdvbiuqamxWnFdXFxMQkICQUFBfPnll0JcCwQCkyMyJSyZNkaICDqe1kSIqGzqfgRYSgd2cxEilkDjCJHcQ6Wtvq+liWu1GqsQ14qi4DE8WIhrM8PaxbWsKMhGOjFNv96SkpIGy+3t7bG3v7z30tzcXPz8/Boss7GxwcvLi9zc3GbvY2dnh4eHR4Pl/v7+hvvk5uY2ENf66/XXtXSbkpISKisrcXR05IsvviAlJYXdu3df8mO0dr788ksWL17MihUrGDx4MMuXL2fs2LFkZWVdsG+hLmd8xowZDBs2DAcHB1544QXGjBnDgQMHCA4ONsEjELQWd3d3Zs2axaxZsygtLeX7778nKSmJ6667Dh8fH8Owx7i4OJMJ47y8PPbv30+3bt0IDQ01SQ3GRpIk3NzccHNzMwwK1Gg0nDx5koMHD+Lp6YmtrS15eXn0798fHx8fU5dsEhRFISsrC41GQ2xsLM7OzqYuqQH6AxIeHh507979gv3o4eGBn58fvr6+ODpe+tnUOp2Offv2UVNTw6BBg6xSXJeWljJ16lS8vLxISkq67O8mAoFA0B5Y3i9KQUPa0IEtMA0tdWDrtLq621hBB7alJP7pBbZWq6AorbtUVSkWJ66Dg7AKcS1rZSGuzQ1Jsmpx3VGEhITg7u5uuDz33HPN3nbJkiVIktTiJTMzswOrbzunTp3innvuYdWqVTg4OJi6HLPllVdeYd68eSQmJhIdHc2KFStwcnLio48+avL2q1atYsGCBQwYMICoqCg++OADZFlm69atHVy54HJwdXXl5ptvZs2aNZw7d45ly5Zx/vx5pkyZQq9evfjPf/7Db7/9hk6n67Cazpw5w759+4iOjrZacd0Uzs7OhIeHM2TIEIYNG4YkSZw7dw5Zljl69CjHjx+noqLC1GV2KIqikJGRQX5+PnFxcWYnrhsjSRIuLi5EREQwZMgQrrjiCvz8/NBoNPz+++/8+eefHD16lLKysjYNfNTpdOzduxetVmu14rq8vJwbb7wRBwcHvv76a/F5LRAIzAbReW0NtLIDW3K0Q6ls39OmBK2juQ5sRVbQaXWobdUW34EdGAg5OWAJISJVVXD8hKmrMA56cW1vL1mFuNYfQBDi2kyQJCRHO6sX17KsIBspEkm/3lOnTjXIo2ups+m+++5jzpw5La43IiKCgIAANBpNg+W1tbUUFBQQEBDQ5P0CAgKoqamhqKioQff1uXPnDPcJCAi4IIri3Llzhuv0/9Uvq38bNzc3HB0dSU5ORqPRMGjQIMP1Op2OX375hTfffJPq6upOPwiqpqaG5ORkHnroIcMylUrFNddcc0H8SnNUVFSg1Wrx8vIyVpkCI+Pk5MTUqVOZOnUqVVVVbNmyhXXr1jF9+nTs7OyYOHEiU6ZM4YorrjCKPFMUpUGmcWd9LimKwsmTJyktLWXo0KGG7muNRkN2djYuLi6GYZDOzs5WO7hRlmUOHDhASUkJsbGxFikzHR0d6dq1K127dqWmpob8/Hw0Gg3Hjh3D3t7esB/d3d2b3Y96cV1bW8vAgQOtUlxXVlZy0003oSgK33zzjdkfpBAIBJ0LIa+thVYIbIlaEALbZDQlsAGrEdjOzhKBgYrFCGxrpL641tYqBIY6Wry4RkKIa3Phb3EtqSSrFtcdhf409dbg6+uLr6/vRW83dOhQioqKSE5OJiYmBoBt27YhyzKDBw9u8j76vM6tW7cybdo0ALKysjh58iRDhw41rPeZZ55Bo9EYoiu2bNmCm5sb0dHRhtt8//33Dda9ZcsWwzpGjx7N/v37G1yfmJhIVFQUDz74YKcX11A3DE6n0zUZv9LazvoHH3yQoKCgZjPFq6urqa6uNvxbDGw0bxwcHJg4cSITJ06kpqaG7du3k5SUxJw5c5BlmQkTJjB58mRGjRrVLpm0siyTmZlJfn4+sbGxuLq6tsOjsDz0wra4uJj4+HhDzESXLl3o0qULWq22gQB1cHAwCFA3NzerEdmyLLNv3z4qKyuJjY21ivgIOzs7goKCCAoKQqfTcf78eTQaDWlpaUiSZPi89fb2NsT11BfXgwYNanagpyVTVVXFjBkzqKysZPPmzZ32tS8QCMwX63vn7cy0UmBL/t4Q1QuphQ9e3dYdHVd3J6KxwPa7LhyVlwOSJFGZXWjIwHbu7Y1zX58GX35zPjtoqrJbpLHA7t1PjUegfZ3gaoJffyjr4Aqtjyuvc7lgWePhjJYgrgNn1UkvRSdTsjOHmpxyUEki49qEqEePanK5tWdcN6YjOq+NQa9evRg3bhzz5s1jxYoVaLVaFi1axPTp0wkKCgLqogBGjx7Np59+Snx8PO7u7sydO5fFixfj5eWFm5sbd999N0OHDmXIkCEAjBkzhujoaGbPns2LL75Ibm4ujz76KAsXLjTIjPnz5/Pmm2/ywAMPcNttt7Ft2zbWrFnDxo0bgbpYhD59+jSo19nZGW9v7wuWCy6N559/ni+++IIdO3Y02x353HPP8eSTTzZY1pbT5gWmw87OjrFjxzJ27Fjefvttfv31V7766isWLFhAZWUl48ePZ9KkSVxzzTWX1B2rz/KtrKwkPj7eIjts2wP936Gqqoq4uLgmha2trS2BgYEEBgai0+kMIjslJQUbGxuDyPbw8LBYkV0/IiM2NtYqO43VarVhX8myTFFRERqNhszMTLRaLT4+Pvj4+HDmzBkAqxXX1dXVzJ49m4KCArZs2WLyQZymRFEUi33NCgTWjuX/whQ0pA0Z2IqlBPhaGS1lYLsMrOusq8wqpHx/vsX8oGwqA1sxoqARNKSxuLakqJDG4tp9eJAQ12ZGZxPXls6qVauIiopi9OjRXH/99QwfPpz33nvPcL1WqyUrK6tBZuurr77KhAkTmDZtGiNGjCAgIIB169YZrler1Xz33Xeo1WqGDh3KrFmzuPXWW3nqqacMtwkPD2fjxo1s2bKF/v37s2zZMj744APGjh3bMQ/cCvDx8UGtVjcZv9Jc7Iuel19+meeff54ff/yRfv36NXu7hx56iOLiYsPl1KlT7VK7oGOxsbHhqquu4u233+bUqVN88803eHt7c//99xMeHk5iYiLr169vdTazPrKmtraWuLi4TiuutVotKSkp1NbWtrrTWK1W4+/vT9++fRk5ciS9evUyiN+ff/6ZgwcPkp+fjyxbxlmVUBc3lZqaik6nM5ydY+2oVCq8vLyIiopi+PDhxMbG4ujoSGZmJkVFRahUKnJzcxucuWINaLVa5syZw5kzZ9i8eTOenp6mLslk1BfXBw4cID09/YLh2gKBwHRIiqXYMRNRUlKCu7s7RYffwM310icTdzi1tXUd2IoCahtwcQVJhaIf3lhbC38L7aY6sEXntfGRi6qQ86sAkDztL+jABnDs6WnowDbXzuv6VFfoKDxbBUqd0G6qA1t0Xl8+9TuvLVlcB8yIEuLazGjceW3N4rqktBKP7ndTXFxsiE3Qf+bf9fGv2DtdeIZDe1BdUcY7iVc22K5AoGfw4MHEx8fzxhtvAHWn7Xft2pVFixaxZMmSJu/z4osv8swzz7B582ZDt3xrEbEh1oUsy+zatYu1a9eyfv16cnNzufbaa5k8eTLjxo1rMgqgoqKC1NRUXFxc6NOnT6eN8KmuriYlJQUHBwf69et32X8HRVEoLCxEo9Gg0WjQ6XT4+Pjg5+dnOFBljmi1WlJTU1Gr1QwYMMBs6zQ2Op2OtLQ0ZFmmZ8+eFBQUkJeXZ/js9vPzw9fX16JzoWtra5k7dy4ZGRls27bNEAvW2XnppZdYsWIFOTk5XHvttUyfPp0ZM2aYuiyB4KLof8dY628My/qlKWg9ogPb7BEd2ILLxZLFNSDEtZljzeJaIDBXFi9ezPvvv8/KlSvJyMjgrrvuory8nMTERABuvfXWBgMdX3jhBR577DE++ugjwsLCyM3NJTc3l7IycaC4M6JSqRgyZAgvv/wyhw4d4ueff6ZXr14899xzhIWFcfPNN7N69WqKiopQFIXff/+da6+9Ficnp3YRtpZKRUUFu3fvxtXVlf79+7fL30GSJEMn75VXXsmgQYNwcHAgOzubHTt2sHfvXnJyctBqte3wCNoHfQe+ra1tpxfXqampKIrCwIEDcXNzIywsjLi4OK688kqCgoIoLCxk586d/PHHH2RnZ1NcXGwxv9eg7jHeddddpKen89NPP3VqcV1/v/3xxx+sWLGCl156iTVr1iDLMitWrGDFihUmrFAgEIDIvLZuWpGBbRDYF8nAFhiHpoY4qrwccIysO2WrLDWPyqxCE1bYdupnYOsFdksZ2IJLw9LFtcpGJcS1GdPZxbWsU5B1Rsq8NtJ6BdbBzTffTF5eHo8//ji5ubkMGDCATZs2GYY4njx50jBEDOCdd96hpqaGG264ocF6nnjiCf773/92ZOkCM0OlUhETE0NMTAzPPPMM6enprF27ltdee42FCxfSu3dvDhw4wO23306/fv06bc5raWkpKSkpBAQE0KNHD6P8HSRJwt3dHXd3dyIjIykvL0ej0XDixAkOHDiAl5eXIXu5PQZvXgpVVVWkpKQYOvBVVvjZ3hr04hpg4MCBFwh8e3t7w+DO2tpa8vPzycvLIyUlxZCh7evri6enp9n+DXU6Hf/+97/ZtWsXO3bsuGgslbWjf83v3r2bDRs2MGvWLKZOnQpA3759efTRR1m1ahU6nY6FCxeaslSBoFMjYkMugsXGhtTnEiJERGxIx9KaCBG5VkbWWU5eXnMRIiI25PIZdq2zxYtrlVolxLUZoh49qtOI65ZiQ+784Bejxoa8e/sIqz2lT2BZiNiQzoeiKLz44os89thjBAQEkJOTw4gRI0hISGDixIn4+fl1GpFdVFREamoqoaGhhIeHm+RxV1RUGKJF9J9B/v7++Pr64ujYMb89KysrSU5OxtPTk+jo6E6z/xujz/qWJKlJcd0SsiwbokU0Gg2yLOPr64uvr69ZxcTIsszixYv56aef2L59O6GhoaYuySw4f/4848ePJz09nUmTJrF69WrDdadPn+bRRx/l2LFjjBkzhkceecSElQoEzSNiQwSWj4gQMXtaEyFiEH4WgogQMQ5qNVYhrhVFEeLaDOks4vqiyDKKkS5Y0NAugUBgXejF9bPPPsv333/PiRMnyMjIYMyYMaxatYru3btz3XXX8c4773D27FmLikFoK/n5+aSkpBAZGUlERITJhK2TkxNhYWHEx8czfPhwAgICyMvL4/fff+evv/7i2LFjlJeXG2375eXl7NmzB29vbyGuU1NRqVRtFtdQd6aDj48PvXr1YsSIEQwcOBB7e3tDTExqaipnzpyhpqbGSI/g4siyzJIlS9i0aRM//fSTENf8Exni7e3Nm2++ybBhw0hNTSUpKclwmy5duvD888/j7e3N4cOH0el0pipXIOjUiM7ri2AVndd62tCBLf/8m6mr7ZR0hg7sA/tqEW86l4ZaDcFBYG8vWby4lrUyATN7CXFtTkgSKg+XTiOuW+y8fm8HdkbqvK6pKOPdO0ZZbVeEwLIQndedi9WrV3Pffffxww8/MGDAgAbXKYrCyZMnSUpK4uuvv2bnzp3Ex8czadIkJk+eTEhIiNWIzZycHA4ePEjv3r3NNjKhpqaG/Px8zp07R0FBAY6OjoZoEVdX13bZF2VlZSQnJxMYGEj37t2tZv+2lfriur2zvhVFoby83NCRXVpairu7u2FfdlR3vSzLPPbYY6xZs4bt27fTo0ePDtluS7z11lu89NJL5Obm0r9/f9544w3i4+M7ZNuKoiBJEtXV1djb26PVarG1tSU1NZX7778fGxsb5s2bx7Rp0wz3KSwsxMnJCXt7+w6pUSBoK9beeS3k9UWwKnkNrRbY8rnzpq6009KcwM5dnYHatu7LlCUL7PJyhZwchMBuI9YmrhVFIWBmLyGuzQVJQnK0q8um7wTiGlqW1/Pe3Y6do5HkdWUZ7995ldV+sRRYFkJedy60Wi0ajYbg4OAWb6coCmfPnmXdunWsW7eO3377jf79+zN58mQSEhJM2ql8uZw6dYrDhw/Tr18/fHx8TF1Oq9BnK2s0GvLz87GzszPIT3d390vaFyUlJaSkpBASEmLR+/Nyqa2tNeRVd8SQyqqqKoPILiwsxMXFBV9fX/z8/HBxcTHKflAUhaVLl/LJJ5+wfft2evXq1e7baCtffvklt956KytWrGDw4MEsX76cr776iqysLKMPj9SL6y1btvDhhx9SWlqKl5cXTzzxBJGRkaSnp7N48WIA7rjjjgtmSggE5oq1y2vr+AUqaD2tjBCRHE0zLETQfISIIivotHWnKVlyhIizs0RgIHTOr8iXRn1xra1VrEJcIyHEtbnQCcW1QCAQdEZsbW0vKq6hboBZcHAwd999N9u2beP06dPMmzePX375hZiYGIYNG8YLL7xAZmamxUSLKIrCkSNHyM7OZtCgQRYjrgFsbGwICAigX79+jBw5kp49e6LVaklLS+OXX34hIyOD8+fPI7cylqqoqIjk5GTCwsLo1q1bpxfXNjY2HSKuARwcHAgJCSEmJoaRI0cSGhpKWVkZu3bt4vfffycrK4vCwsJ2e10pisILL7zAhx9+yJYtW8xCXAO88sorzJs3j8TERKKjo1mxYgVOTk589NFHRt+2JEls3ryZCRMmEBgYSFBQEKdPn2bAgAFs3ryZPn368Morr2BnZ8ezzz7Lt99+a/SaBALBxRGd1xfB6jqv9VzCEMemEIMdjUdrIkQcozxx7uPT4EtnzmcHTVJva2huiGNTdMbBjlded2Gnp65WsbiM68BZ0QAoOpmSnTnU5JSL4YwmRj16VJPLO3PGdUud13Pf2WbUzusP77raarsiBJaF6LwWtAVFUSgoKGDDhg0kJSWxdetWunXrRkJCApMnTyY6OhqVGX5WKIpCVlYW586dIyYmBhcX47y/dzSyLFNYWGgY+KgfEujn54e3t3eTMragoIC0tDS6d+9OSEiICao2D7RaLampqdjY2NC/f3+TD1TU6XQUFBSg0WjIy6v7naffl15eXpdUn6IoLF++nGXLlrF161YGDhzY3mVfEjU1NTg5ObF27VomT55sWP6vf/2LoqIiNmzYYNTtl5WVMX78eIYPH84zzzxjWHb//ffz6aefsmfPHnr16kVGRgYvvvgiy5Ytw8vLy6g1CQTtgbV3XjdvJQXWjb4Du7zknw5sF1ckZ2eUqF51Als/xPEiAltgHFQedd3Xcn5VXQc2oPJywDHSE4Cy1DwqMwsBLhDY5oq+A7vwbJVhiGNLAruzY4niWo8Q1+ZPZxbXAoFAIGg7kiTh7e3NbbfdRmJiIsXFxXz77besW7eO5cuX06VLF4PI7t+/v1mIbFmWOXDgAMXFxcTHx3dYxnBHoFKp8Pb2xtvbm6ioKIqLi9FoNBw6dIiamhp8fHzw8/PDx8cHGxsb8vLy2L9/P1FRUQQFBZm6fJOh1WpJSUnBzs6Ofv36mVxcA6jVanx9ffH19UWWZcO+zMzMRKvV4u3tbdiXtrYX/96sKApvvfUWL7/8Mps3bzYbcQ11w1J1Oh3+/v4Nlvv7+5OZmdmu21q+fDlqtZq7777bsKympobc3Fy6d+8O1P2tnJ2defHFF8nKyuKNN95g+fLl9OrViw8//NAs3scEAoGQ150bIbDNHiGwOy9CXAuMiRDXLSPLCrJsnBPTjLVegUBgPKqrqxk8eDB79+4lNTX1gmGHnRFJkvDw8GD27NnMnj2b0tJSNm7cyLp16xg3bhw+Pj5MmjSJKVOmEBsbaxIBpNPp2LdvH9XV1cTFxVn1oDX9/vDw8KB79+6UlZWh0Wg4duwY6enpuLi4UFZWJsR1PXFtLgdYGqNSqfD09MTT05MePXoY9uXx48c5cOAAnp6e+Pn54evri4ODwwX3VxSF999/n2eeeYYffvihw4YgmiOKohAeHt5gmZeXF2FhYXz33XfMmjULGxsbFEXB1dWVoKAgzp07h51dXYSqOT4/BILOing1dnZamYFNZgZKba2pq+2UNJeB7RjpictAXwAqMwspT8+3mNzB+hnYeoGtCKFjwJLFNSDEtZkjxLVAIBC0jQceeKBTC7/W4OrqyvTp01mzZg25ubm8/PLL5OfnG+JE7r//fn7//Xd0Ol2H1KOXlLW1tcTExFi1uG6MJEm4urrSrVs3hg4dSrdu3SgrK8PR0ZHMzEySk5M5deoUVVVVpi61Q7EEcd2YxvvyiiuuwMfHh9zcXH777Tf++usvjh07xv79+4E6Wbty5Uoef/xxvv32W4YNG2biR3AhPj4+qNVqzp0712D5uXPnCAgIaNdt3XvvvUyYMIG9e/eybNkyav/2GZMnT+bkyZO8/PLLaLVaQwOYnZ0dbm5uaLXadq1DIBBcPqKVViA6sC2AtnRgWwqiA7tpLF1cq2xUQlybMUJctw5ZB7LOSJ3XHeNtBAJBO/HDDz/w448/kpSUxA8//GDqciwCZ2dnpk2bxrRp06isrGTLli2sW7eOm2++GXt7eyZOnMiUKVO44oorsDHC74rq6mpSUlJwcHAwm1gIU3H69GmOHTvGwIED8fb2prKykry8PM6dO0dWVhZubm74+fnh5+eHk5OTqcs1GlqtluTkZMNzwhLEdVM4OjoSGhpKaGgoNTU15OXlcfDgQW666Sb8/PwIDw9nz549fPvtt4wYMcLU5TaJnZ0dMTExbN261ZB5LcsyW7duZdGiRZe1bkVRDCJaq9UaIlbS0tK4//77qays5NFHHyUxMZFDhw6xbt06fvnlF0aPHk1GRgZr1qxh586drYpmEQgEHYuwkII6hMA2e1orsFVqFbKuddPGTY0Q2A2xBnGtUquEuDZThLgWCASCtnHu3DnmzZvH+vXrrVrsGRNHR0cmTZrEpEmTqKmpYfv27axdu5Z//etfKIrChAkTmDx5MiNHjjScqn85VFRUkJKSgoeHh9kOkOwoTpw4wdGjRxk4cCCennW/FxwdHenatStdu3alpqbGMOwxOzsbZ2dng8h2cXGxiDjC1mAt4roxdnZ2BAcHExwczNGjR3n88cdZuXIljo6OzJ49m4SEBKZMmcKoUaPa5bXVnixevJh//etfxMbGEh8fz/LlyykvLycxMfGy1itJErIsk5OTQ3BwMAcPHiQjI8PwfjN37lwqKyt55plnePHFF/n000/ZtGkT//vf/wgPD+fnn3+mb9++7fQoBQJBe3KBgczNzaWoqMgEpZgnZWVlABw6kouL84WZUlaHTgcVZYBSJzGcnEFSodh6wakjoCuCkwUQ0Q1JrUZ3ttjUFXc65NoalMIayCtDcrdFcrdHclJR3cWR8owCoC5zuKmuQTdbNX725iUOmxPYnQ21GqsQ14qi4DE8WIhrM0OI67YhMq8FAoGiKMyZM4f58+cTGxvL8ePHTV2SxWNnZ8fYsWMZO3Ys77zzDr/88gtfffUVd911F5WVlUyYMIGEhASuvvrqJrN8L0ZpaSkpKSkEBATQo0cPq5GvbUVRFI4dO8bJkycZNGgQ7u7uTd7Ozs6OLl260KVLF7RaLfn5+YZsZXt7e/z9/fHz88PNzc1i/5Y1NTWkpKTg6OhI3759rUZcN+bnn3/myy+/ZP369YwdO5aff/6Z9evXc9ttt1FeXs7JkydxdXU1dZkGbr75ZvLy8nj88cfJzc1lwIABbNq06YIhjq1F33Gt0+m4++67yc3NZeHChVx77bX897//Zdq0acyZMwe1Wk1iYiI1NTW89NJLzJ07l7lz51JWVoadnZ3ZSX6BQPAPklIvJDc3N5cbbrih0+VftYQsy5w6dYqQYC9UFvqhfUnIf3fuSoD094e8otSJD5S6Zba2IJ4rJkGRFdALEJUEKgkJUGpl5Jq/952i0FiR2NVqeadXgNkJbKjLvi48WwVKndA+sK/2gvqtFbUagoPA3l6yeHEta2UCZvYS4tqckCRUHi5CXDeipLQSj+53U1xcjJubW92ykhLc3d2Zvfwn7BydjbLdmspy/vd/1zTYrkBgKkpKSjrd83DJkiW88MILLd4mIyODH3/8kTVr1vDzzz+jVqs5fvw44eHhYmCjEdDpdPz+++8kJSXx9ddfU1xczLhx45g8eTLXXnttq7rei4qKSE1NJTQ0lPDwcIuVrZeLoihkZ2dz9uxZBg0adEnCUqfTcf78eTQaDXl5eajVakNHtoeHh8UI4JqaGpKTk3FycrJqcf3dd9+RmJjIZ599xpQpUxpcpygKBw8epHfv3iaqrmM4c+YMwcHBAHz00Ue8++677N27l1mzZvHBBx8Y5kJJksQXX3zB7Nmz+b//+z+WLl16SQfKBAJzRP87xlp/YzTovC4qKqKqqoqlS5deMJW1s6LT6cjIyCCqeyDqzhRloABKvWBO1d9ZcYoM1dV116skqBXhnaZC0SmgjwdRqcCmTmBri6rrBnBC3QGHvzl++gyPP/UUJVqdWcrrxh3YgYGQk4PVC2xrE9eKoghxbU5IEpKjnRDXbUSRFaMNkRXDaQUC03LfffcxZ86cFm8TERHBtm3b2Llz5wWD/mJjY5k5cyYrV640YpWdC7VazYgRIxgxYgSvvvoqf/31F0lJSTz66KPMmzePMWPGMHnyZMaNG4eLi8sF99doNKSnp9O9e3dCQkJM8AjMA0VRyMrKQqPREBsbi7PzpR2ErS+rZVmmoKAAjUbD/v37URQFX19f/Pz88Pb2Nlsh3FnE9ebNm7ntttv46KOPLhDXUCdrrV1cZ2ZmMmXKFL766iv69OnDzJkzeemll3Bzc6OsrIzMzEyioqKQ/27Omz59Ovb29kybNo3q6mpee+21TnuwSyCwJJoMLg4PDycqKqqjazFLdDodlZWVRPXsilrdyd7UFBpOltIPO5Hluo5rRfn7NpaRr2yNKDoFav/++6vrBHZtwd/d8E0IbHOnvsB2dpYIDFSsWmDXF9faWoXAUEeLF9dICHFtLvwtriWVJMS1QCAQ/I2vry++vr4Xvd3rr7/O008/bfj32bNnGTt2LF9++SWDBw82ZomdGpVKxdChQxk6dCgvvvgiqamprF27lmeeeYb58+czevRoJk+ezPXXX4+bmxvvvvsuq1ev5ssvvyQwMNDU5ZsMfYdtYWEhcXFxODo6tst6VSoVPj4++Pj4oCgKRUVFaDQaMjMz0Wq1DUS2MYZvXgp6ce3s7EyfPn2sVlxv27aN2bNns2LFCm666SZTl2NS3nzzTfr06UNlZSWOjo689957HDt2jI8//piHH36YJ598kr59+6LT6VCr1UyZMoUNGzbg7OwsxLVAYCGYxyeMwDyRqBMbeoGt09XZNpUKHBz+jgxRwNYGHBzrbt8cJaUdUHDnQ1JLKKjqBLZOBlTYeDkgAXK1Dl1FbV1kgIMaGw97bJxt8Z3UjcAgd3I+O2jq8pukscDu3U/d4hDHX38o6+AK286V113YJdR4OKMliOvAWdFAXaZ6yc4canLKQSXhMbwLdv5OouPaBKhHj2pyuci4vjxkWTZ06Bhj3QKBwPzp2rVrg3/rO367detGly5dTFFSp0OlUhETE0NMTAzPPvss6enpfPXVV7z66qssWLCAsLAwjh8/zhtvvEFAQICpyzUZsixz4MABSkpKiI2NNVoMgiRJeHp64unpSY8ePSgtLTUMe0xPT8fb2xs/Pz98fX2xtTXN97/OIq5/+eUXZsyYweuvv87MmTM7tYCNiooiKiqKyspKwxka9957L1deeSWyLPPpp5/y+OOP8+STT9KvXz+SkpLIy8tj/vz5pi5dIBC0Aet8Nxe0H3qBrUf3t8jWC2xJ+rsTu9J622PNHEktgc3fL2WdDLV1WdcqezVqp7rjU3KVDrnKcjKk9QIbCcMQR2s61b6xuLakqJDG4tp9eLAQ12aGENcCgUAgsDYkSaJv37489dRT7Nu3j9tvv51Tp07RtWtXFi1aREJCAh9++CEajQbFgs46vFxkWWbfvn2UlZUZVVw3RpIk3NzciIyM5IorrmDw4MG4ublx8uRJfv75Z1JSUjh9+jTV1dUdUg9AdXU1e/bswcXFxarF9c6dO7npppt46aWXSExM7NTiun5DQF5eHiEhIXz44YcsW7YMgDlz5jB37lwqKipITExk8eLF3HjjjWY1vFIgELQO0XktuDit6cDWC+yLdWALjEJTHdiKjYTKvu7Ag66iFrlaRtFHO1gAjTOwi3KqW+zAthSEuBYYEyGu2wdZVpCNdMDMWOsVCATGJSwszGK+Q1kzsixzzz33sH79enbv3k10dDRHjhxh7dq1fPbZZyxevJhhw4aRkJDApEmTCAwMtFq5p9Pp2Lt3L1qtltjYWJN1O0PdmQkuLi5ERERQWVmJRqMhJyeHzMxM3N3dDRna7RVn0pjq6mqSk5NxdXWld+/eViuud+/ezbRp03jmmWe48847rfa53Rpqa2uxsbFBq9WSl5dH165deeyxx3jrrbd4//330Wq1LFmyhJkzZ+Lu7s7mzZvZt28fa9as4YYbbjB1+QKBoI0IeS1oHUJgmz0XE9gAilam8lAhSpC76QptA9YmsC1ZXANCXJs5QlwLBAKBwNp59dVX2bx5M7///jthYWEAREZGsmTJEh588EFOnDjBunXrWLduHQ888ADx8fEkJCSQkJBASEiI1ci+2tpaUlNTAYiJiTGbvGkAR0dHQkNDCQ0Npbq6Go1Gg0aj4fDhw7i4uBhEdlPDNy8Fvbh2c3Ojd+/eVrOPG5OamsrkyZN57LHHWLRokdU+ztag0+kM4vraa6+ld+/ePPzww4SGhrJgwQLUajWffPIJOp2ORx55hAkTJjB+/HiqqqqMdgBFIBAYF/P5lBOYP0Jgmz0tCWy1Y53ErjpWQrl3vmkLbQPWIrAtXVyrbFRCXJsxQly3L7KsIOtE57VAIBCYG/Pnz2f27Nn4+fldcJ0kSYSFhbF48WLuvfdezp49y7p160hKSuLRRx9lwIABTJ48mYSEBMLDwy1W/mm1WlJSUrCxsWHAgAGo1eqL38lE2NvbExISQkhIiKFDVqPRcOzYMRwdHQ0i29XV9ZL2hz4qxN3d3arF9f79+5k0aRIPPPAAixcvttrH2VrUajWKohAfH0+XLl1ITEzEx8cHqDtLZtGiRahUKlavXk1lZSVPP/00kiQJcS0QWDBCXgvahhDYZk+zAttOjepvWVqZVYhKrULWWcbgMEsX2NYgrlVqlRDXZooQ1wKBQCDoLDg7O+Ps7HzR20mSRHBwMHfffTeLFi3i3LlzrF+/nqSkJJ588kmio6MNIrtHjx4WIwP1AwkdHR3p27evWYvrxtja2hIUFERQUBC1tbWcP38ejUbDnj17sLW1NYhsDw+PVu2PqqoqkpOTrV5cHzx4kAkTJnD33XezZMkSq32cbeW5557D1taWb7/9FoCKigp+/PFHAPr378+SJUsA+OSTT5g6dSqDBg0yWa0CgeDyEfJa0HaEwDZ7mhTYgGSjwrmXF5yuRPX3kEdLF9jmjlqNVYhrRVHwGN5FiGszQ4hr46AYMfPamobPCgQCgSUgSRIBAQHMnz+fO++8k4KCAtavX8+6det47rnn6N69OwkJCUyePJlevXqZbV5yVVUVKSkpVjGQ0MbGBn9/f/z9/ZFl2SCy9+7diyRJ+Pr64u/vj6enZ5OPUy+uPTw8iI6Otlqhe+jQISZOnMi8efN44oknrPZxXgqFhYUEBAQA8NFHH7F9+3bWr1+Pn58fw4YN48MPP2T+/PlCXAsEVoKQ14JLo60CW9DhXCCwaxUUwD7UDRdfF8pS86xCYEuAuaogtRqCg7AKcS1rZSGuzQ1JEuJaIBAIBII2IEkS3t7ezJ07l9tuu43i4mK++eYb1q1bxyuvvELXrl2ZNGkSU6ZMoV+/fmYjiCsrK0lOTsbT09PqZK1KpcLX1xdfX19kWaaoqAiNRsOBAwfQ6XT4+vri5+eHt7c3arWaqqoq9uzZY5V/i/ocOXKECRMmcMsttxhiLzorsixf8FocOnQoy5YtY8CAAZSUlDBr1izS0tLYvn07Tz/9NOfPnzdE1ggEAstHyGvBpdMWgS0wCQ0EtiyDrKAoCo6RnhTvykVtq7Z4gR0YCDk55iew9eLa3l6yCnGtKIoQ1+aEJCE52glxbSRkI3Zei8xrgUDQERw/fpylS5eybds2cnNzCQoKYtasWTzyyCPY2dmZujyzQJIkPDw8uPXWW7n11lspKSlh48aNrFu3jjFjxuDn52cQ2TExMSYT2eXl5aSkpODr60vPnj2tWmKqVCq8vLzw8vKiZ8+elJSUoNFoOHToENXV1Xh6elJSUoKPj49Vi+vjx48zYcIEJk+ezEsvvWQ2B1FMQW1trWEgaXZ2NgC+vr5MnTqVbdu2kZKSwqRJkwgKCsLJyYljx47h5+dHRUWFKcsWCATtjJDXgsujtQJbpar7r6DDMQhsqJPXxdUoQQqKrKDT6ixeYDs7SwQGKmYlsOuLa22tQmCoo8WLaySEuDYX/hbXkkoS4logEAgETZKZmYksy7z77rtERkaSnp7OvHnzKC8v5+WXXzZ1eWaJm5sbM2bMYMaMGZSXl7Np0yaSkpKYNGkS7u7uTJo0icmTJzN48OAOy5ouKysjOTmZoKAgIiMjrVbWNoUkSbi7u+Pu7k5kZCTnz59n//79AOTm5qLVavHz88PX19eqDsicOXOG8ePHM27cOF5//fVOLa5lWTaI6+nTp5OWlkZFRQW2tra8/vrrjB8/nlGjRgFw/vx59u3bx/Tp01m4cCHdunUzYeUCgaC9EfJacPm0RmCjgK3NxTOwS0o7oODOh6SWQF33xUcp1iIXVBEwsxeSJFGZXWiIEHHu7Y1zX58GX4xzPjtoqrJbpLHA7t1P3eIQx19/KGv3Gq68zuWCZY2HM1qCuA6cFQ2AopMp2ZlDTU45qCSRcW1C1KNHNblcZFx3DIqsGC2bWmReCwSCjmDcuHGMGzfO8O+IiAiysrJ45513hLxuBc7OzkybNo1p06ZRWVnJli1bSEpK4qabbsLBwYGJEycyZcoUhg0bZpBr7U1JSQkpKSmEhIQQERHRqcR1Y6qqqsjMzCQgIICoqCgqKyvRaDScOXOGjIwMPDw8DAMfHRwcTF3uJZOTk8P111/PVVddxdtvv92pxTVgePwzZswgKyuLFStWUFNTw1dffcXUqVN59913mTNnDhqNhueff55vvvmGuXPn8uSTT5q4coFA0N4IeS1oH8QQR7NHUkvwt9hVCquRAZWXA46RngCUpeZRmVUIcIHANleaG+LYnMA2No3FtSVFhTQW1+7Dg4W4NjOEuBYIBALB5VBcXIyXl5epy7A4HB0dmTRpEpMmTaKmpoZt27axdu1aZs+ejSRJhniHESNGtFsHcFFREampqYSHhxMWFtYu67RUKisr2bNnDz4+PkRFRSFJEk5OToSFhREWFkZVVRUajcYQL+Lq6moQ2c7OzqYuv9WcO3eOCRMmMHjwYN5///0O6+43d06ePEl6ejovv/yyoct6zJgxBAQEMG/ePOLi4ujduzdTpkxh6NCh3HjjjaYtWCAQGAXx61bQfugFth7d3yJbL7Al6R+BLRrPTIKkkpA8675UK4XVyAVVhgxsl4G+AFRmFVK+P78uKsIC0AtsJAwC2xSdjUJcC4yJENcdiz7z2lgXgUAg6Giys7N54403uPPOO01dikVjZ2fHuHHj+OCDD8jJyeHzzz/H3t6eO++8k4iICObPn88PP/xAdXX1JW/j/PnzpKSkEBkZKcT13+La19fXIK4b4+DgQNeuXYmNjWXEiBF06dKFoqIidu7cyc6dOzly5AilpaVm/dsmPz+fiRMn0rdvXz755JNOLa6zs7PZtWsXZ86coaqqCrVazeHDhw0HImpqagBYunQpMTExrFq1CoArr7xSiGuBwIoRv3AF7YsQ2GaPys0elU/d6XRCYLcPliyuASGuzRwhrgUCgUCgZ8mSJUiS1OIlMzOzwX3OnDnDuHHjuPHGG5k3b56JKrc+bGxsGD16NO+88w6nT5/m66+/xsPDg//7v/8jPDyc2267jW+++aZNg+Py8vLYu3cvUVFRhISEGLF686e+uG7toEo7OzuCg4MZOHAgo0aNIjw8nPLycnbv3s3vv//OoUOHKCoqMqvfOAUFBUyaNInu3bvz2WefGS2GxhJ44403mDhxIldddRVDhgzh1Vdfxc/Pj5EjR/L8889TWlqKnZ0dOp0OWZZxc3Mzq30pEAiMh/iVK2h/hMA2e1QeDq0W2JaCqQS2pYtrlY1KiGszRohr0yDrFKNeBAKB4FK57777yMjIaPESERFhuP3Zs2e56qqrGDZsGO+9954JK7du1Go1I0eO5PXXX+fEiRN8//33BAcH8/DDDxMeHs7s2bNJSkqirKz5GSznzp1j37599O7dm6CgoA6s3vyoqKhgz549+Pn5tVpcN8bGxoaAgAD69evHyJEj6dGjBzU1NaSmpvLrr7+SmZlJQUEBsmy6gfXFxcVMnjyZ4OBgvvjiC7MbPHn8+HHmzp1LeHg4jo6OdOvWjSeeeMLQ/dyeLFu2jIcffpj77ruPjRs3Ehsby/PPP8+3337LrbfeSkFBAffeey/V1dWo1WrOnTvHsWPHCA4ObvdaBAKB+dEhh/XCwsKwt7fH0dHRsOx///sfffv27YjNt5odO3Zw3XXX0bNnT2RZxtHRkVdeeQV7e/tLXufZs7lMnzmPX7Z/246VWgAiA9vsUXnUyWs5v6rFDGyVWoWsM92XurbQ0RnY1iCuVWqVENdmihDXAoFAIGiMr68vvr6+rbrtmTNnuOqqq4iJieHjjz/u9MPfOgqVSsWwYcMYNmwYL730EikpKaxdu5alS5dy5513cs011zB58mSuu+463NzckCSJd955B41Gw4IFC1q9f60Vvbj29/enR48e7TKHR61WG3KwZVmmsLAQjUbD/v37URQFX19f/Pz88PLy6rDIjtLSUqZMmYKXlxdJSUmX5RyMRWZmJrIs8+677xIZGUl6ejrz5s2jvLy8XQe/fvTRR9x///1s3LiR6667DoBRo0bRpUsXfv75Z1577TUKCwv59NNPCQkJoV+/fmRnZzNo0CAWLVrUbnUIBALzpcPOSfnyyy8ZMGCAUdZdW1vbbqfX9OzZk7S0NADefPNN5s2bx6effnrJ6wsKCuh84lqPENhmT2sEtsqm7oeOpQvs9katxirEtaIoeAzvIsS1mSHEtWmRZdlonVim7PASCASdhzNnzjBq1ChCQ0N5+eWXycvLM1wXEBBgwso6FyqVitjYWGJjY3n22WfZv38/a9eu5ZVXXmHBggVcffXVODg48MMPP/Dhhx8KcW0Ecd0YlUqFt7c33t7eREVFUVxczLlz58jMzESr1eLj44Ofnx8+Pj5Gi/AoLy/nhhtuwMnJifXr1+Pg4GCU7Vwu48aNY9y4cYZ/R0REkJWVxTvvvNNu8lqn0/H5558TFBSEWq2moqICJycnALp3705VVRUA8+fPZ/To0WzcuJHq6mqmT5/O7bff3i41CAQC88fkv3glSeLZZ58lPj6e8PBwPv74Y8N1hw8fZvz48cTFxdGvXz/efPPNBvd74okniIuL46GHHiInJ4cxY8YQHR3NmDFjmD59Ov/973+pqqoiICCAU6dOGe778MMP8+CDD160ttGjR3PixAnDvzf/uI0rR00gdvA1DB42lu07fjNc98STL9C9VzzxQ8fw6OPPEd49BoDjx0/i6RvZYB0x8aPpP2gko0YncPBgFgA7fv6dvgNGsODuBxgQM4o+/a9kT3IaAHl5+Yy9/kb6DRxJ/0Ejue32f7fxr2xCRISI2dOaCBFDh66F0FSESHt+9VWrITgIqxDXslYW4trckCQhrgUCgUBwWWzZsoXs7Gy2bt1Kly5dCAwMNFwEpkGlUtG/f3+WLl3K/v37SUlJQZZlNmzYgFar5eOPP+ajjz4iLy+vU+b4lpeXs2fPHgICAowmrhsjSRIeHh707NmT4cOHExsbi5OTE0ePHuXnn38mNTWVs2fPotVq222blZWV3HTTTUiSxDfffGMQtZZCcXExXl5e7bY+tVrNhg0b6Nu3L0uWLOG7774D6poff/vtNxYsWADUxcD06tWL//znPzzyyCNCXAsEnYwO67y++eabG8SG7Ny50/Bve3t7du3aRWZmJnFxccyePRtJkpgxYwafffYZUVFRVFRUMGTIEAYPHkxcXBxQ90a3e/duAG688UaGDh3Kk08+SW5uLgMGDCAqKgoHBwfmzp3LO++8w7PPPkt1dTUff/wxf/7550VrXrt2LTfffDMAR48d58mlL7Fp4xrc3FzJzj7KiKsncexwMj9t/YV1X28kZdc2XFycmTvvnibXp9HkMfPWu9i+5Wv69o1m1eq13Dh9Lul7fwUgM+swH7z3Km+/8SIr3vuERx9/lk0b1/DZ6rWEhXVl8/dfAVBQUAjURZKMnzSD1D3bL2WXdBxt6cAWmISWOrCLd+WitlVbfAd2YCDk5Fz+MRK9uLa3l6xCXCuKIsS1OSFJSI52QlybGFlWkI2UmW+s9QoEAkF95syZw5w5c0xdhqAFkpKS2L17N3/++SceHh4kJSXx6aefcu+993LFFVeQkJDApEmTCAgI6BCRa0rKy8tJTk4mMDCQyMhIkzxeSZJwc3PDzc2NyMhIysvL0Wg0nDx5koMHD+Lp6WmIHrnUiI+qqipmzJhBVVUVmzdvxsXFpZ0fhXHJzs7mjTfeaNfIkNraWpycnNiwYQOTJ0/m5Zdf5tdff2XlypWsWbOG/v37o9PpOizORSAQmCcd9sv3yy+/JC0tzXCpL7JnzpwJQFRUFDY2NuTm5pKVlcWBAweYPn06AwYMYNiwYZSWlnLw4EHD/W677TbD/2/dutXw74CAACZMmGC4bsGCBaxcuZLq6mq++uor4uPjCQ0NbbLOrKwsBgwYQEBAAK+99hpLliwBYPOP28k+cpyRV09iYOxV3Dh9LiqVipMnz7B1+y/cMG0irq4uSJLEbYm3NLnuv3al0LdPL/r2ja573LfcwNmcXM6cyQEgsls4g+PrOraHDo7lyNHjAAwZHMOmzdu474HH2fDNDzg71x2dDQoKMH9xrae1HdhCxpiM5jqwFVlBp63bX5bcge3sLBEYeHnpNPXFtbZWsQpxjYQQ1+bC3+JaUklCXAsEAoFAYMU88cQTvPnmm+zYsYO4uDi6d+/OkiVL+Ouvvzh8+DATJ05k7dq19OzZkzFjxvDmm29y6tQpq+zI1ndcm1JcN4WzszPh4eEMGTKEK664Ah8fH3Jzc/n111/ZtWsXx48fp6KiotXrq66uZvbs2RQUFPD999/j5uZmxOpbZsmSJUiS1OIlMzOzwX3OnDnDuHHjuPHGG5k3b94lbVf//D1//rxhmY2NDTqdDjs7O7799ltCQkJ46623mDlzJpMmTQIQef0CgaDjOq9bon7Gk1qtpra2FkVR8PLyMuRPN0VLRyrrf+gFBwczYsQIvvzyS9555x2eeuqpZu+nz7zWarUsWLCA2bNn8+abb6IoCteOHsmq/6246OO51A9cB4d/juDW/R3qhOHQIXGk7t7GT1t/4ev1G3n8v8+Tsnub5R19bE0HNgrY2lw8A7uktAMK7nw01YEdMLMXkiRRmV1EWaoGlY0K597eOPf1afBcz/nsYDNrNS31O7CdnSV691Nf0hDHxsMZA0MdzV5cB86qO1Cm6GRKduZQk1MOKgmP4cHY+TuLjmsToB49qsnlIuPavJAVI3ZeW6F4EAgEAkHbuOKKK5g5cyY9e/ZssFySJMLCwrjvvvtYvHgxZ86cYd26dSQlJfHII48wcOBAJk+eTEJCAmFhYWYjei8VvbgODg6mW7duZvt4HB0dCQ0NJTQ0lOrqavLy8tBoNGRnZ+Pi4mLoyHZ2dm7yMWi1WubMmcOZM2fYunUrnp6eJngU/3Dfffdd9MyMiIgIw/+fPXuWq666imHDhvHee+9d8nYlSWL//v2MHz+eXbt2GfL31Wq1obs6KSmJ6dOn89tvv7F69WqmTZtmcdEqAoGg/THbX8A9e/bEzc2tQQZ2dnY2BQUFTd7+6quv5pNPPgHg3LlzhqwkPffccw+PPPIIRUVFXHPNNRfdvq2tLa+99hpnzpxhx44djLn2Kn7a9gv79h0w3GbX7pS6bY+6knVff0dZWRmKovDRJ583uc4hg2PYn55BenoGAF98+TXBQYEEB7ecPXfs2AlcXJy56cYEXl/+HIcOH6WsrPyij8EsERnYZk/zGdgeuAz0A6Ayq5Dy/fkW0/3RVAa20gYx1VhcW1LHdWNx7T48SIhrM0OIa4FAIBAIOhdjx469QFw3RpIkunTpwr///W927NjBqVOnSExMZNu2bQwYMIDhw4fz0ksvcejQIYv5Tl6fsrIyixDXjbG3t6dLly4MGjSIkSNHEhoaSmlpKX/99Rd//PEHhw8fJicnxzCguba2lrlz53LkyBG2bNmCt7e3iR8B+Pr6EhUV1eLFzs4O+Gf4a0xMDB9//PFld0GXlpaiKMoF0St6gQ3wxRdf0Lt3b1588UU+/vhjw9BGgUDQeemwX8E333wzAwYMMFy2b2857sLGxobvvvuOdevW0a9fP3r37s3cuXOprGw6F/m1117j119/JTo6mpkzZzJ48GA8PDwM1w8ZMgR3d3cWLFjQ6g9GJycnli5dyvvvv0+3iDBWffoO8xf+hwExo4juewWvvV531HHC+DFMmngdA+OuJn7oGDw83PBwv/A0IF9fHz5b+Q7/um0R/QeNZMV7n7Dm8w8uWs+OX/4gdvC1DIy9iitGjOfF55/A3d2Ns2dzGRh7Vasei1khBLbZ07LArhviaA0CW9bVxaK0dNFpZSGuBUZDiGvzRJ95bayLQCAQCARtQZIkAgICuOuuu9iyZQs5OTksWrSIv/76i8GDBzNkyBCeffZZDh48aBHfzcvKykhOTrY4cd0YW1tbAgMD6d+/P6NGjSIyMpKqqir+85//EBERwdy5c0lISCA9PZ2ffvoJX19fU5fcJvTiumvXrrz88svk5eWRm5tLbm7uJa8zNjYWlUrF1q1bL7iuscAOCQnhr7/+anCmvkAg6JxISr1Pt8zMTGbNmmUYkmhJVFZWYmtri42NDefPn2fIkCF89tlnDB48GKh7442NjeXQoUO4urq2er06nY7U1FQG9OmKWt38h2ppaRmuri4oisJ9DzxOZWUV77z50mU/LqtG4Z8IEaiLEIG/xXUVKMrfQruJCBERG9JmMg8fYXbiPD6Z24+oIPdW3UcuqkLOrzvSLXnao/Jy+DtCpJCy1DwAHHt64tzXh9xVGUarvT2prtBReLaqzQdGLE1cAziFuQtxbWbUjw0R4tq0lJRW4tH9boqLiw25kyUlJbi7uzPmgSRs7Z2Nsl1tdTk/vjitwXYFAlNRUlIinocCgQWjKApFRUV8++23JCUl8eOPPxIaGsqkSZOYMmUKffv2Nbu8YH3HdUhICN26dTN1OUahsrKSb775hieffJJTp07h6enJ1KlTmTZtGldddZWhq9nc+eSTT0hMTGzyutYcJJFlucHzT5ZltFotI0eOZNq0adx///1N3q/+gEZFUSz24IZA0JHof8dY628M8/okuwwOHz5MbGws/fv3Z/jw4SxYsMAgrh9//HEGDx7M888/3yZx3Rb+lbiQQXFX07vfcE6dPMPS/y4xynasCtGBbfY034HteUEHtqWg78CW2hAZr7a1PHGtslEJcW3GCHFt3ig6xagXgUAgEDTNW2+9RVhYGA4ODgwePJhdu3aZuiSzRpIkPD09ufXWW9mwYQPnzp3jiSee4OjRo1x77bX079+fRx55hD179hhiLExJaWmp1YtrqIsW+eOPP1CpVBw6dIikpCQcHByYO3cufn5+PP3006YusVXMmTMHRVGavLQGlUpFdnY2X331FadPn6a0tBR7e3umTp1KSkpdBKu+07o+arXa8HwV4logEICZDGxsD/r169fscMennnqqxSGN7cG6tSuNun6rpTVDHPUC+2JDHAVGoakhjiovBxwj6waNlKXmUZlViEqtQtaZ/ktxa7B3UuMX7kRrz6qUJMv64qSyUaFSq4S4NlOEuBYIBAKB4EK+/PJLFi9ezIoVKxg8eDDLly9n7NixZGVl4efnZ+ryLAI3NzdmzJjBjBkzKC8v54cffiApKYmJEyfi4eHBpEmTSEhIYPDgwYbO1o6itLSU5ORkunbt2mAYoLUhyzIPPvggmzdvZseOHURERNCtWzdGjhzJ8uXL2bNnT6fIcFYUhYqKCu68805SUlLw9fWluLiYoUOHkpaWhqOjIxUVFTg5OTXotNZjbmcMCAQC02JW7whhYWH07NmTAQMG0LNnT55//vlLWk9sbCw7duww/FuWZQ4cOMCePXuoqKgwLP/vf//L//3f/zW47yeffMLkyZMB2LNnDzNmzGjVNlV2fhQVFV9SvebMfx58gi++/Nq4G6nXgX38xCk8fSPrljfTgb0nOY3pc+++rE2++cGnPPvq25dZeOehNR3YBmFqIUiShErVuoslimtFUYS4NkOEuLYMFNl4udeKZRzjEwgEgg7nlVdeYd68eSQmJhIdHc2KFStwcnLio48+MnVpFomzszM33HADn3/+Obm5ubz++usUFxdz00030bNnTxYvXswvv/xCbW2t0WvpTOL60UcfZf369WzduvWCx6pSqYiPj2fEiBEmqrDjkCQJZ2dn1qxZQ15eHmvXruW5555j+PDh9OrVC0mSSExMpLS0tEHWtUAgEDSF2f0y/vLLL0lLS2Pbtm0899xz7XKq2OnTpy8pVyo2NpbPP//8srffkciy3G6nhJ05k8MPP2zl5psmG3U7QJsiRGIHDeCLD9+4rM3dcet0Plr1FcUiO7vVWKPAtjbqi2tZKwtxbW5IkhDXAoFAIBA0QU1NDcnJyVxzzTWGZSqVimuuuYadO3easDLrwNHRkYSEBD799FNyc3P54IMP0Gq1zJ49m8jISO6++262bt2KVqtt923rxXVoaKhVi2tFUVi6dClffPEFW7dupXv37qYuySzw9PTExsaGfv36cdttt/Gf//yH9evX8+ijj3Ls2DFuvfVWSkpKGkSFCAQCQWPM9tdxcHAwUVFRnDhxAoDc3Fxuuukm4uPj6du3L48++qjhtn/88QcDBgygT58+JCYmNjh6XFxcTElJCV26dGlzDTt27CAmJsbw73ffX0nP6CHExI9m6TPLUNk1PH3t7RUfM3jYWCJ6xPLxyual98uvvMXgYWOJiR/NdRNu5sSJUwD896kXmX7LPCZNnkXvfsMZPWYqBQWFrbrfDTclMm78TfQdMIKcnHPN1vryK29xx133GdZZVFSMb2BUg+3o+eiT1UydMsHQddrUdjb/uI0rR00gdvA1DB42lu07fqv72/38O30HjOBfiQvpO2AEsYOvIS1tv+G6gbFXGbaTnp5BePeYOoEt/fOUrCwrY/ot8+g9YAQDrryesVNvBVlmx5ZtDBw1AYB5//cQL7/5vuE+x06cIjB6MFqtFq1Wy5KnXmTwtVMYOGoCN8+9m8K/u+Pt7Oy4dtRwVq/9ptn9JLiQlgS2Tlt3wEEIbNPQWFzr8+iEuDYTJAnJ0U6IawvBWF3X+otAIBAIGpKfn49Op8Pf37/Bcn9/f3Jzc01UlXViZ2fH9ddfz4cffsjZs2dZvXo1tra2zJs3j4iICO666y42bdpEdXX1ZW+rpKTEIK7Dw8PboXrzRFEUXnjhBT766CN++uknoqKiTF2S2aCP/9DnZMuyjL29PTfccAN33303+fn5XH/99RQXF4uoEIFA0Cwd8u5QWFjI0KFDcXd35/3337/4HYDMzEzOnz/PqFGjAPjXv/7FwoUL2bVrF6mpqezZs4evvvqKmpoabr75Zl5++WXS09OZMWMGe/fuBUCr1fLSSy/x2WefNftGuGrVKgYMGGC4PP744yiKgk6nQ6fTGd5k0w9k8OTSl/h52waSd21t8vQqe3s7/vpjM99/8zn33Ptwk7dZ/XkSWYeO8Mev35O8ayu3TJ/Gwn8/aLj+r90pfPzh6xzY9xt+vj68+/6nrbrfzr/2sPKjNzmw7zcKC4uarfX222ax4ZsfDBEnH6/8nEkTx+Hl5XlBrT//8geD4wc1WFZ/O9XV1Ty59CU2fvM5e/76iVWfvsPMW+cbvugcOJjJrbNvZn/aLzzwn7uZMevOiw93qJfOsOnH7RQVFXFg32+kJe/g81Xv1XUu1ltH4i03sPKLJMO/P/k8iVumJWBra8tLb76Ps5Mjf235mtQd39GnVw8effYVw22Hxg1k269/tFyP4AKaE9iKrAiBbSKaEtdICHFtLvwtriWVJMS1haDIslEvxqSgoICZM2fi5uaGh4cHc+fOpaysrMX7VFVVsXDhQry9vXFxcWHatGmcO3euwW1OnjzJ+PHjcXJyws/Pj/vvv/+C7zk7duxg0KBB2NvbExkZySeffHLBts6cOcOsWbPw9vbG0dGRvn37smfPnst+3AKBQCBoO7a2tlxzzTWsWLGCM2fOsG7dOtzc3LjnnnsIDw9n7ty5fPvtt1RWVrZ53XpxHRYWZvXi+tVXX+Wtt95iy5Yt9OnTx9QlmSX6hjiVqu43i52dHbfccgtz5szB399fdF0LBIIW6ZCBjdu2bePPP/8E4PXXX2fevHnN3vbmm29GpVKRlZXFq6++iq+vL+Xl5WzdurXBD6mysjKysrLIzMzExsbGcIrZmDFjiIiIQFEUjh07xoIFCwgKCmr2yPHMmTNZvny54d+vvvoqGzZsIDU1lezsbMMH9fYdvzFuzNUEBNR1A8ybO5ulzyxruK4Z0wCIiuqOjY0NubkaunQJanCbDd/8wO7kNGIH19WrazTgbuyYq/D29gJgyJBY9qdntOp+1427Bn//uu7qbS3U6uHhzrSpE/jok9Xce898Vrz7CV+savqAwunTZ/H39212O5t+3Eb2keOMvHqS4XqVSsXJk2cACAvryuir6/K8broxgTsX3MepU2ea3NYFqNT079ebjMzDLFh0PyNHXMH1111TFyHyz8YYFh9Dba2O3Sn7iB3Yl/+t+ZpvVr1X9zf7fgvFJaWs+24zADU1WsK6BhvuHuDny+mzopPjUmhqiCNgENhqWzUqmzoJZylDHC2V5sS1W3dPIa7NgXriWtHJSEJcC4zMzJkzycnJYcuWLWi1WhITE7njjjtYvXp1s/e599572bhxI1999RXu7u4sWrSIqVOn8vvvvwOg0+kYP348AQEB/PHHH+Tk5HDrrbdia2vLs88+C8CxY8cYP3488+fPZ9WqVWzdupXbb7+dwMBAxo4dC9Q1M1xxxRVcddVV/PDDD/j6+nL48GE8PS88gC4QCDoXPj4+qNXqCw6cnTt3joCAABNV1blQq9WMHDmSkSNH8tprr/Hnn3+ydu1aHnroIW6//XbGjh3L5MmTGTNmDC4uLi2uSy+uw8PDCQsL65gHYAIUReHNN99k2bJl/PjjjwwYMMDUJVkEkiShKApqtZrExERuueUWHB0dTV2WQCAwYzpEXl911VXEx8eTmZnJokWLWrztl19+yYABA/jpp5+YOHEiV199teFI7Z9//kl+fn6DU8cOHDhATU3NBV07hYWFBAYGEhgY2KZa3d3dcXd3Z+DAgRQXFzf7JtrUADeHemJVrVY32XmtKApLHvg3d9x+a5PrbbwO3d/ruNj9XFycm31MjWv998J5JEydTa+oHvj6ejNwYN8m7+fk5EhVVUPpX387iqJw7eiRrPrfigvue+ZsTpN1SJKEjY26gXyvaurAggQR3SI4kPoL23b8xk/bfuXBh58idfc20OeXS4CtDXMSb+HjpA2UoeDj60OfwbF19alUvP78E4y56somH19VVTWODvZNXie4OI0Ftt914ai8HJAkicrsQspS81DZqHDu441zHx/D8zDns4OmLNsqCJwVjaKTKdmZQ01OOagkPIYHi4xrE6IePeqCZY2HMwpxbTkoOgVFZ5x4D2OtFyAjI4NNmzaxe/duYmPrPgvfeOMNrr/+el5++WWCgoIuuE9xcTEffvghq1ev5uqrrwbg448/plevXvz5558MGTKEH3/8kYMHD/LTTz/h7+/PgAEDWLp0KQ8++CD//e9/sbOzY8WKFYSHh7NsWd3B8l69evHbb7/x6quvGuT1Cy+8QEhICB9//LFh+9bcjScQCFqPnZ0dMTExbN26lcmTJwN18QJbt2696O9HQfujUqkYNmwYw4YN4+WXXyY5OZm1a9fy1FNPcccdd3DttdeSkJDA9ddfj5ubW4P7Zmdnc+rUKSIiIggNDTXRIzA+iqLw3nvv8dxzz/HDDz8QFxdn6pIsCr3AVqlUQlwLBIKL0iG/lr28vPjrr78oLi7mzjvvbNV9rrnmGu666y4effRRXFxcuOqqq3j++efx9/end+/eeHp64u7uzvXXX48kSeTn59O7d2/OnTvH0aNHqayspKysjOTkZPbs2cP+/XV5ywcPHuTYsWPNblelUiFJEmq1GrVabRBuo0ZeweYt29Fo8gD48ONVl/S3SJh0He++t9KQMa3VaklN3d+u97vqIrVGRXUnIiKUOxfcx8K75ja7zX59o8k6lN3s9WOvvYqftv3Cvn0HDMt27U4x/P/x4ycNGdhrk77F38+XLl2CiAgP48TJU+Tl5QPwv1VfNbn+02fOIqnVTJowlpeffxxFlus6t1WqusvfQxxnT5vE2qRvefe9lSTOmdHgb7Z8xUdUVNR1z1dUVHIg85Dh+ozDR+jXp1ezj09wcVozxLEys5Dy9PyLR8YIWk1jce0uxLXZ0Vhci6gQQWNKSkoaXNojW3Tnzp14eHgYxDXUfZ9SqVT89ddfTd4nOTkZrVbbYEhaVFQUXbt2NQxJ27lzJ3379m2QRTt27FhKSko4cOCA4Tb116G/Tf1Ba9988w2xsbHceOON+Pn5MXDgwFbHyQkEgvZDPxfD3Fi8eDHvv/8+K1euJCMjg7vuuovy8nISExNNXVqnRqVSERcXxwsvvEBmZiZ//PEH/fr1Y9myZYSFhXHjjTfyv//9j8LCQrZt28awYcOoqqqyenH9ySef8MQTT/DNN98wdOhQU5dkkTTVECgQCARNYda/mB977DF+++03kpOTWbVqFdnZ2QwcOJD4+HhmzpxJRUUF7u7urFmzhiVLlhAfH09SUhL9+/fH19eX3r1788cff5CUlGSY9tutWzeCg4MvsuUL6dsnmkceupfhoyYQEz+aqqpq3N3dLn7HRsy85Qb+det0rr52CgNiRjEw9mq27fi1Xe/Xt+/Fa739tlnU1tZyw7SJzW5z2tSJ/Pjj9mavj4yMYNWn7zB/4X8YEDOK6L5X8Nrr7xmu7x0dxcpPv6DfwJE8/+JrrP7fu0iSRFBQAPfft4jBV4xj6PDr8PL0aHL9+9MzGD5qAgPiRzNoyLXMuuUG+vWuN/zCwQEkiSB/X+IH9eOb7zYz4+aphqsfvP9uYgf0Y8jYqfQfcT1Dx00jbX+G4frNW3/mhonXNfv4BK1DCOyO50Jx7STEtRkhxLXlo8iKUS8AISEhhrO93N3dee655y677tzcXPz8Gg6TtrGxwcvLq9mBZ7m5udjZ2eHh4dFgef0habm5uU0OUdNf19JtSkpKDBFsR48e5Z133qF79+5s3ryZu+66i3//+9+sXLny0h6wQCBoM+Xl5YazIc0N/Ryjxx9/nAEDBpCWlsamTZsueG8RmA6VSmU4+yY9PZ2UlBQGDx7MO++8Q2hoKJMnT2bkyJHExsZa7fd+RVFYtWoVS5YsYcOGDYwYMcLUJQkEAoHVIyn1PlUyMzOZNWsWn332mdVNyK2urmb//v1ER0fj5OTU6vvpdDpSU1MZ0KcrFRXluLrW5Xu99sZ7bP5xG99/+4WxSr4sSkvLWqx10T1L8Pfz5bFH7mt2HbIsM3jYWL5eu/KC7O6LsePn37n3vkdJ3dO8/G4TCiDr/vm3Wq0vEqqq6oY4qlTg4Nhg6CMlpU2u7mDWYebf9yi/fPdl+9RnAWQePsLsxHl8MrcfUUHu7b5+uagKOb8KAMnT/oIIEQDHKE9K9+a1+7Y7E4ZhmEJcmxX62BAhri2HktJKPLrfTXFxseGU55KSEtzd3Rk5/3Ns7Fv/XaEt1FZX8POKGZw6darBqdb29vbY2zcdZbVkyRJeeOGFFtebkZHBunXrWLlyJVlZWQ2u8/Pz48knn+Suu+664H6rV68mMTHxgs7v+Ph4rrrqKl544QXuuOMOTpw4webNmw3XV1RU4OzszPfff891111Hjx49SExM5KGHHjLc5vvvv2f8+PFUVFTg6OiInZ0dsbGx/PHHP8OS//3vf7N79+4GHdqCjqOkpOSCU/4F1s306dNxcXHhrbfeMrznyLJsGKJmjlJbYP788ccfjB07llGjRpGbm0taWhrDhw8nISGBSZMm4e/vbxXPLUVR+Oqrr1i0aBFJSUmGWCyBQCAwNfrfMfV/21gTHZJ5bS0seWQpf/yxC622lqAgf1a89bKpS2qW5mo9ezaX0WOm4uXlwaaNa1pch0qlYsXbL3P8xMk2y+t2R6JO+OgFtk5XJ7BVqroO7Kqqv0V25YUCuwlOnclhxbKnjV52Z6KpIY4qLwccI+sGcZWl5lGZWYhKrRJDHC8RIa7NGyGurQdFNmLm9d+d125ubq3+YnnfffcxZ86cFm8TERFBQEAAGo2mwfLa2loKCgqaHXgWEBBATU0NRUVFDbqv6w9JCwgIYNeuXQ3upx+qVv82TQ1ac3NzM2RZBgYGEh0d3eA2vXr1IikpqcXHJhAI2o+FCxcyfvx4li1bhr29vSFzNjc3VwxGFFwSv//+O9dffz3PP/88CxcuRFEUjh8/TlJSEmvWrOH+++9n8ODBJCQkkJCQQHBwsMWK7PXr17No0SK++OILIa4FAoGgA+k08tre3r5BBuSl8NbrLXc9mRPN1RoUFEBG+h9NXtcUMYP6X9L2R428ov26rvW0o8Aee7U4vcsYtEZgq2zqpJ0Q2G1DL64VRcFjeBchrs0MIa4FxsTX1xdfX9+L3m7o0KEUFRWRnJxMTEwMANu2bas7k2rw4CbvExMTg62tLVu3bmXatGkAZGVlcfLkSUOG59ChQ3nmmWfQaDSGWJItW7bg5uZmkNFDhw7l+++/b7DuLVu2NMgBveKKKy7oCj906JBV56IKBOZGcHAwISEhfP/998yYMYOysjI++ugjHnroIZYtW9bkGRqAIQLCUqWjwDjU1NQwa9Ysnn/+ecNzR5IkwsPD+c9//sN9993H6dOnWbduHevWrePhhx9m0KBBTJ48mYSEBEJDQy3mOfXdd99xxx138NlnnzFhwgRTlyMQCASdCvELWmBZ6AW2Ht3fIlsvsP8e4khVZV3UiKDDaU0GtqGDWNAq6otrWSsLcW1uSJIQ11ZGR2ReG4NevXoxbtw45s2bx65du/j9999ZtGgR06dPJyio7gyqM2fOEBUVZeikdnd3Z+7cuSxevJjt27eTnJxMYmIiQ4cOZciQIQCMGTOG6OhoZs+ezd69e9m8eTOPPvooCxcuNMQOzJ8/n6NHj/LAAw+QmZnJ22+/zZo1a7j33nsN9d177738+eefPPvss2RnZ7N69Wree+89Fi5caLS/iUAg+AdZlomIiMDDw4ODBw9SXFzMzJkzWbFiBS+//LJBPjaVVVw/J1un01ltnrGgbdjZ2ZGcnNzsQQ9JkggJCeGee+5hx44dnDx5kn/9619s3bqV/v37c+WVV/LSSy9x+PBhs35Obdq0idtuu42PP/6YKVOmmLocgUAg6HSYza/oJ598kttvv93w799++w1JktixY4dh2fz583nssceAug/CoqKiJtd1/fXXGzp7PvnkEzIzMy+7vjvuupeBsVc1uDi5dWX+wv9c9rqthTff/pDnX3y9Xdc5MPYqSkvLGi5sQmB/8ukXZB46cqHANiLLV3xM7rl/8ptXfLyal954r4V7XJzvNm/jjnsfvtzSTE5LAlunrTvgIAR262gsrhVFEeLanJAkJEc7Ia4FZsOqVauIiopi9OjRXH/99QwfPpz33vvns0mr1ZKVlUVFRYVh2auvvsqECROYNm0aI0aMICAggHXr1hmuV6vVfPfdd6jVaoYOHcqsWbO49dZbeeqppwy3CQ8PZ+PGjWzZsoX+/fuzbNkyPvjggwanVcfFxfH111/z+eef06dPH5YuXcry5cuZOXOmkf8qAoEA6iIBoS46JCkpiT59+nD+/Hk+//xzFixYANQJ7vqSGmDHjh08+eSThoNearXaYrplBcbHy8urVbeTJInAwEAWLFjAli1byMnJYeHChfz555/Ex8czdOhQnn32WQ4ePGhWInvbtm38f3v3HRbF1cUB+Ld0lW7BDlaQukgTlaYIiIpYUVHAgg0SW2JJsMaun90EW8CIWBJrjCUqYEUFBWyADUQi2Kgidfd+fxAmrCxNKauc93n20Z25c+fMDAu7Z++c6+HhgR07dmDEiBH1HQ4hhDRIElM2xM7ODhMmTOCeh4aGwsLCAmFhYbC1teWW+fv7V9pX6dtWAwMDoaqq+tkTUO78ZSOkpf97k/bnqXOY6vMdFv5Q/oSH4hQVFUFGRmJOOwQCAaSlpStvWInc3Fxs3PwL7t65VANR/afc0iMflRDZu/cAVFWUoaPTRbSEiJRU8b/lEP67TuoTkkqbdwTAtpcFWmoUjyaeOn5Mtfv42EDHPliyZhMeP01Al04dPru/+lReCREmZBAUCiAtK00lRCohLnENHihxLSn+TVzzpHiUuP7aCITFj9rquxapq6sjODi43PVaWlplkgIKCgrYvn07tm/fXu52mpqaZcqCfMzW1hZRUVEVthk4cCDdbk1IPSiZlDElJQUPHjxAXFwc3N3dsWXLFqipqXHtSr8nLvn/gQMHsG/fPqxcuRJNmjSBu7s7vv/+e7Rv377Oj4N8HXg8Hpo1a4aJEydiwoQJyMjIwMmTJ3HkyBH873//g5aWFlxcXDBkyBDo6+t/0me1mnD58mWMHj0aW7duxZgxY+hLG0IIqScS82m6R48eePnyJZKTkwEUf8O/aNEibuR1SkqKSP1FAPj5559hbm6ODh06ICAggFuupaWF6Oho7N69G5GRkZg1axb4fD73oWv9+vUwNzdH9+7d4eTkhOfPn1cr1kePnmLi5Jk4uH8X2rRpBQBITX0Ft9GTYNHTEYbGNvBbtIpr36GLCeYtWAaLno7wmuCL9+/fY4L3DBjwrWHAt8bSn9aVu699QYfRo5cTTMz7wqaPC2Ji7gMAAn87iH5OwzBm7BQYGtvArEc/PHuWWKXt+vQbguEjx8PQ2Aa3Iu7gxMkz0DXoBb6JLeYtWIbmrXSQmJiEP478CUfn/75dFggE0OrcHQ8fitarBIA/jvyJXpbmaNKkSZXiW/e/bdA3soKhsQ3GekxFZmaW2OOXkmuBjIxM7jwuWrIaPa36o2NXUyxftQGQksbugP2IvBOD2d8thLGpHU6fCwEUFLB+2y5Y2A+GSR8X9B/phecv/gEALFmzGcO9psNphBcMevdHyqvX+G7RSpjbu8LYdiBsBo5C/ONnXAzhEXdgNWAk+DYDYGTtjBOnz2PZuq14mfoaoyZ9C2PbgYi+9xBL1mzGzB9/4s7V94tXwaC3Ewx6O+Gb+UtQUFAAABjv+z2mzP4R9kPGQtu8L4Z5TuPWAcAI1wHYHVTxZJpfCnEjsAFwCWyARmCXp7zEtXIXNUpcS4JSiWsmEFLimhBCiMQSCASQkpJCYmIiXFxccOfOHQDFd0OoqamhsLBQ7HY8Hg/Z2dmIi4vD7NmzkZWVheDgYNy+fRt+fn7Iy8ury8MgXykejwc1NTV4enri5MmTePXqFRYuXIgnT56gb9++4PP58PPzw+3bt7mBR3Xh+vXrGDlyJNavXw8vLy9KXBNCSD2qk0/U6enpsLS0hIqKCnbt2iW2jZycHHr27InQ0FDk5+cjISEBzs7OSE5ORl5eHkJDQ2FpaQkFBQVuG3l5edy6dQtnzpzBt99+i6KiIpE+J02aBFNTU2zcuBHR0dFwdnZGcHAw4uPjER4ejjt37sDd3Z27TS4yMhLOzs4VHsv79+8xdIQXFv44B1a9e3DLvSZ+g+nTJuDm9XO4E3ERt+9E4/c/TnLr36Wl48a1swj6zR8/rdiAgvx8xNwJw41rZ3Di5BkcOny8zL6uXb+Jg4eP4VLICdy+dRHLl/0Ad4//6olFREZjxU8/4G7UJfTtY40167dWabubt+5gxU8/4m7UJXTqqIWJk2fi6O+BiL4dBh2dLnj3Lg0AMMTVGY8eP0N8/BMAwMk/z6Jzpw7Q1dUuE2vY5eswNzcRWVZefGfOXkRA4AFcvXQKd6MuoXGTJpj/b9K3MhmZWbh+5QxuXT+H9Ru245+XKZg00QOm3Y2wYe1SRN28AOf+9gg+dAzxz57j+vljuH3pFMa4DYXPgmWAshIgL4fw29HY+9sveHD/Otpod8G8b6fg1oXjiAo7hWkT3DHzx+JbodPSMzDEYypW+n2P6Et/ISrsFKwszbDo+2/QumULHNy9BVFhp8A30BWJc+feg4iMuofIiycQFXYKzxKTsNH/vy9YYu7H4uT+XXgY/jdevXmLI3+e5dZZmhoj5HLVJ9WUdB8nsFv074CW7t3Qckw3KPL/q4GtZNQcLd27odVYXbQaq1tRl1+tVmN10XK0DhprqRQn9KV4ULVpV3y+3LuhRR9NyKs3osR1HZLua1vmIdXLAlKqityIa56ZGSWuvzJfas1rQggRR1paGpcvX4a1tTVUVVUREBCACRMm4MKFCxAIBJCVLft+oiRJeOnSJWRnZ6NTp06Ql5eHk5MTfHx8EBQUhNu3b4tsU1RUJFHlHurDqlWrYGZmBiUlJbRo0QKurq5lJqolFVNWVsaYMWNw5MgRvHr1CqtWrcLLly8xYMAA6OvrY968eQgPD+fK2tSGiIgIDB8+HCtWrMDkyZMpcU0IIfWsTupXhISE4MaNGwCALVu2wNvbW2w7Ozs7hIWFQVNTE+bm5gCKR2SHh4cjLCwMdnZ2Iu1LaiTq6OhARkYGqampaNu2bYWxHD9+HBERETAxKU60lv6jZ2pqWuktsV4TvoFJd0N84/Nffe6cnBxcDLmCV6XqH7/PyUH8oyf/befhxv3RuxhyGevXLoWUlBSaNGmCcWNH4vzFS3Ab6SqyrxMnzyLm7gP06OXELUtLT0dubnEtZ8sepujQQZP7/7afd1dpu56WptDW7gwAuHHzNgwNdIvLbQDwHOeGaT7fAyh+ozttihe2+/+KLRtX4mf/X+Ez7b/SLqX9889LODn0EVlWXnwXQi5h5IjBUFVVAQBMm+yFkWMmiu33Y2NGDQUANGvWFB07aCIh8Xnx6PfSbygEApw4eQYRt6NhaucCCIUQCITFpUb+fT/d38keGhotuE3Oh13Dtt2/Ifv9ewiFDGn/1lMPj4iCdqeOsLI0A1B8+6S6mmqlcV68fA2eo4dyE1lNGueGn/cEYd63UwAArgMc0LhxIwCAmbERniYmcdu2bNEcySmpVTofX4rySog06lJ8m+r76DfIjUsHADTRb9Zg3yAygRBZ4SkoSMkBpHhQ6d2GJmeUMCwvlyZnJIQQ8sUoKiqCj48Pzpw5A2dnZ2zduhWysrIYNmwYRo8ejZycHCgrK5e7/d9//422bdvCwcGBW9a4cWM0b96cu2O2pAyhJJVGrC+XLl2Cj48PzMzMUFRUhB9++AEODg54+PAhd4cqqTpFRUWMGDECI0aMQG5uLs6dO4ejR49i+PDhaNy4MVxcXDB48GD07Nmzxn7+oqKi4OrqioULF8LX17fBfi4hhBBJUifvMOzs7GBubo64uDj4+vpW2G7Pnj1o3749V+faxsYGoaGhCA0NRWBgoEj70qOwpaWly4y8FocxhgULFmDy5MnVPo5VazYj8fkLXL10qkyfABB+9YxITKUpVvBmpbw/iAwMHmPdsHL5j2LXK/ybGAVKjl9Qpe0qiuVj3hPHQc+oNzzGjsSTp4lwGeQktl3jRo3K3DpYXnwfq877gQr75P2XKGJCIebP/RaTJ3n8O3ljHsAYN4mjouJ/5yApKRnfzF+CW+ePoVMHTdx9EAebQaOqHlQVfHyNRY9DSuQ48vLz0aicn6MvWXUT2A0RJa4lGyWuGw4mYGCC2hk9WFv9EkKIODweDwYGBnBwcMCQIUMgJVVckkxbWxstW7bE6dOnMWpU2fe9UlJSyM3NRVRUFF6/fo07d+6gTZs2SE9Px//+9z+0aNECVlZWePz4MQIDA3HlyhWYmprC19cXHTt2BGNM5P3vx8+/VmfPnhV5HhgYiBYtWuD27duwtraup6i+Do0aNYKrqytcXV2Rl5eHixcv4ujRoxg7diykpaUxcOBADBkyBFZWVmLvJqiKe/fuwcXFBXPnzsXs2bMl+mc2Pz8fFhYWiImJQVRUFPh8fn2HRAghtaZOPl2rq6vj5s2byMzMxJQpU8ptZ2ZmhtevX2P//v0iyeuDBw8iJSWFG41dHcrKysjMzOSeu7q6wt/fH2lpxaUxCgsLK51cCAD+Ph+KzVt34MjhgDIJakVFRdjZ9sLqtVu4ZS9fpiI5+aXYvvr2scavAfvBGENOTg6C9v8OB3vbMu1cBjph/4E/kJRUPKpBKBQi8nZ0pbFWZ7seFia4e+8hVxokaP/vIvWX1dRU4TLICUNHeGHyJI9yJ3c0MNBF/KOnlcYGAPZ9bPD7HyeRlZUNANix+zf0E3P81aGspITMrKzixBGAwYOcsGNnINLS0gEpKRRKSyPq7oPiRHZRETcCGwAyM7MgKyuDVhotwBjDtt2/cet6mnfH42eJuBIeAaD4XKalZ/y7T0Vk/nsMH+tr3Qv7Dh1DQUEBioqKsGffYfSz7V2lY4l99ARGep83waikElcDmzGGRl3UuBIiuXHpyLn/tj7DrBdSMlKUuJZglLgmhBDyJZKWloavry+GDRsmMuldx44doa6ujkuXiidbL13uo3TJkPT0dLRq1QrffvstFBQUYGhoiMTERMyaNQtpaWno2bMnLly4AEdHRzx8+BCDBw/G48ePyyT9Sp4XFRVx/RcWFuL69evc57KvUcnnUHV19XqO5OuioKCAAQMGYM+ePUhJScH+/fshKyuLSZMmoWPHjpg2bRrOnTuH/Pz8Kvf58OFDDBw4EN9++y3mz58v0YlrAJg7dy5at25d32EQQkidkKhP2LKysujduzeys7Oho1OcvOvatSuys7PRu3fvT/oGdfLkyVi5ciU3YaO7uzu8vLxgZ2cHIyMj8Pl8hISEAKi45vXs7/wgFDK4DvOAsakd95g0ZRYAIGjvL3j6NAEGfGsYGttg2MjxXO3ojy38cTZkZGVhaGyDHr36Y9BAR4wcMbhMO6vePbBm5SIMHeEFvokt9I2scPDwsUqPuTrbtWjRHLv8N2DIcE8Ym9rh3oNYKCo24Up6AMWjr9+8eQfviWPL3efwoYPw9/nQSmMDgP5OfeHlOQo9rZxhaGyD7KxsrFruV6Vty+M9aRxWrdkMYzM7nD4XCvfRw+A51g19+g0B38QWxub2CAmPKB7mzRgg+C+BbWCgC7chA6Hf2wnm9q5o3/a/NwFqqio4+tsvWPDTWhhZO8Okjwuu3Syu7/eNtycmz/qBm7CxtMmeo2BsqAeTPi4wth0IzfZtMXPq+Cody7mQyxg2qP9nnQ9JVtUEdkOaxJGbtJIS1xKJEtcND9W8JoR8zUqScsuWLeMGpohL1J0/fx6tW7eGv78/EhISEBkZiTVr1iA0NBQjRozAunXroKmpiZs3b+LHH39EcHAwGjdujA0bNnB9ZGRk4I8//uAmiZSRkeGS6Hl5edi1axfmzZsnst+vpW62UCjEzJkz0atXL+jr69d3OF8tWVlZ2Nvbw9/fH8nJyThy5AiUlJTwzTffoEOHDpg0aRJOnTrFldAUJz4+HgMHDoS3tzcWLVok8YnrM2fO4O+//8b69evrOxRCCKkTPFbq3UFcXBzGjh2LoKAgLnnc0AkEguLbcPTbQ1pasv+Ifars7PdQUlIEABw/cRo/+K3Aw3vXuPXrN2xHbNxj7Nm5qcJ+Bg4eg8ULv4eZqXFthls1DICwVEmRkhHjpUuISEkBCsWT36GcEdR17e27NPQdMhYRF45DTk6uRvuOe/wU48Z7I3CiIXRaq1S+QS0TZuRB+La41AxPTR5S6grg8XjIfZyO99HF9eOFRUIIBXU3q3h9KElcM8agatOOEtcSRqqXBSWuv1JZ2blQ7fINMjMzuXqvWVlZUFFRQc8xgZCRa1wr+y0q+IDrwV4i+yWkvmRlZdHPIRErLy8P/fr1Q/fu3bFu3boy70uvXbuGqVOnYs6cOfDy8kJ+fj7k5eWxcOFC/Pnnn4iOjsbdu3cxbdo05Obm4sWLF1BQUIC3tzfmzJkjUv+5ZNsXL16gefPmUFBQ4MqMfMnlRqZNm4YzZ87g6tWrlc7LRGqeQCDAjRs38Mcff+D48eN49+4dHB0d4erqCgcHB+5n8MmTJ+jfvz9Gjx6NtWvXityhIIlevXoFExMTHD9+HM2aNUOHDh2obAghhPsc87V+xpDs38ykTmzdvht8E1sY8K2x7n/bEPTbL9w6fSMr7P3tEJYumltpP5s3rBCZtLJe8cCVEAFQnGgC/k1YKxSPwBYKi2tgS9DgjqeJSfhl/U81nriWRFUZgc2NSP5KlU5cCwuFlLiWNDweJa4bKqGwdh+EECLhHj16hNzcXHTq1AlycnJgjHEPoPhD8vPnzzFw4ECR7e7cuYOuXbsCAIKCgpCTk4MjR47gzZs3WLp0KV69eoWMjAwUFRXhzJkziIyM5CY4Dw4OBp/Px6tXr8Dj8VBUVAQej4fdu3cjJSWlbk/AZ/L19cWpU6cQGhpKiet6Ii0tjV69emHjxo14+vQpLly4gA4dOmDJkiXQ0tLCmDFjsH37djg7O2Po0KFfROKaMQYvLy9MnToVpqam9R0OIYTUGZoSmuCH+TPxw/yZYtfdj7lS5X46deqATp061FBUNaAkgV0yAlsgKB6BXZLAzsv7L4EtISxM+PUdQp2qaBLHzIhUSMtKQ0qm+E3k1zYC++PEdckHQkpcSwgeD7xGcpS4JoQQ0iAZGhri5s2byMnJ4ZaVjIQGist/CAQCFBUVAQDk5eWRl5eHW7duYeHChQAAHR0dBAcH4+bNm9DS0oKXlxdsbGzQrFkzvH37FnPnzkW3bt1w+PBhbNy4EadPn4aOjg40NDS4fQDFSXAej4cJEyZI/Chsxhi++eYbHDt2DGFhYejQQYI+GzVgUlJSMDc3h7m5OVavXo2YmBgcOXIEK1euRNeuXbF58+Z6TVzPnz8fa9asqbBNbGws/v77b2RnZ2PBggV1FBkhhEgGifrEraWlBW1tbfD5fHTr1g1jxozh3jAFBgbC1dW1VvfP4/Fgb28vskxDQwMvX4qfeLEmbNqyA6mpr7jn/jsDse5/22ptf5Luu3mLcfBQ5XW9j584jRs3I7nniYlJ8N8ZWLZhVUdgl/NmJTEpGf4BwSLLBoyagPjHzyqNsTyvXr+FRb8h3Jv9hq68EdhMyCAoLL5eX9sIbHGJa/BAiWtJ8W/imifFo8R1A8WEDExQSw+qeU0I+UJIS0tztx6XJI1L/tXT04OxsTHWrVsHoLhm8MyZM6GgoMDNIeTu7g5PT0/s2LEDq1evhpSUFDp16gR5eXnEx8fj7du3mDRpEoDixNyVK1e4yR9L5iQCgLCwMEycOFHiE9cA4OPjg6CgIAQHB0NJSQmpqalITU2tsN4yqVtSUlIwNjbG8uXLkZKSgitXrtT7iOs5c+YgNja2wkfHjh0REhKC8PBwyMvLQ0ZGBp07dwYAmJqawtPTs16PgRBCapPEfeo+dOgQoqOj8eDBA2RmZiIwMLBO9//06VOcO3euzva3eetOpKa+5p5PneyF7+f41tn+P5dQKORmDP9c//yTgjNnLsJtpGulbU+cPIMb/06cCACJz19gx8694hvzgKLSyQJxCWwexCahEpOSsWOvaPL6r4O/QrtLx0pjLI9Gi2awNO+O36qQpG8oxCWwAXyVCezyEtfKXdQocS0JSiWumUBIiWtCCCFEjNatW8PHxwcHDhxA27ZtMWTIEISHh2Pz5s3o3LkzMjIyuBrYEyZMwJ49e+Dh4YGioiIUFhbi5s2bYIzBwcEBAGBkZAQdHR3s378fHTp0wPnz5wEAGzduRERERJn9CwQCCASCMsvr2y+//ILMzEzY2tqiVatW3OPQoUP1HRoRQ0FBQSLKNTZv3hw6OjoVPuTk5LBlyxbExMQgOjoa0dHROH36NIDiHMqKFSvq+SgIIaT2SOwn74KCAnz48AFqampl1oWFhYlMSHD//n1oaWlxz8+dO4fevXvDxMQE5ubmCA0NrfJ+ly1bhvnz54ud5To19RXcRk+CRU9HGBrbwG/RKm7d9fBbMDa1g6GxDSZ4zwDfxBZhl4onPdyw6ReYWzrA2NQO5pYOCL9R/AZs2fL1ePkyFaPcJ8PY1A7R0fewZNlazJzjBwDQ1u2ByNvR3D4CfzuIocM9K43lY+s3bIdFT0eYmPdF/4FueP78BQBgybK1GDXGGy6uY6Fn2Bt9HYYiLS29StsNHzkeTgNGwoBvjZSUV9ixay+0dXvAxLwvflrxP0jJteD6mDxtDtdnRkYmmrfSEdlPiV8DgzF0yEBuVMXFkMvoadUf3c36QN/ICnsC9gMATp+5gJOnzmH9hu0wNrXD7l+DMM3ne8Q/egpjUzsMHjIOANChiwnmLVgGi56O8Jroi9TXb9HHcRhMezpA36g3fGfMhxDgEthrNvvD0NoZfLtBsHQeiQ8y0pg2dzHinyTAuI8LBntOL+7X2BrR9x7i2s1IGFr1FzkGO5cxOHG6+M32uZDLsBowEqZ9XGDRbwhCr4Rz7UYPHYSdew+Ue80aoo8T2C36d0BL925oOaYbFI3/q4GtZNgcLd27odVYXbQaq1ufIVdZq7G6aDlaB421VIoT8FI8qNq0Kz4+925o0UcT8uqNKHFdh6T72pZ5SPWygJSqIjfimmdmRonrBooJWa0+CCHkazB69Gi8fPkSAQEBWLBgAa5cuYKhQ4cCAH744QeEhIRAQUEB48aNw7fffov4+HgkJycjIyMD58+fh52dHQAgOTkZ169fR8eOHTF48GD4+/tj1arizzZz5szBlStXygyWkZaWhrS0NCRN6drgpR9eXl71HRr5CrRv3x76+vrco6S+fKdOnai2OiHkq1Ynn77T09NhaWkJFRUV7Nq1q8K2bm5u4PP5aNmyJaSkpDBy5Mhq7evZs2dYsmQJTp8+jdu3byM4OBhjxoxBfn4+AIDP51dYBmTQoEFQVFREcHBwmXVeE7/B9GkTcPP6OdyJuIjbd6Lx+x8nUVBQgFHuk7Fh/U+4G3UJ49xH4O69h9x249xH4Fb434iKDMWWTSsxYdIMAMAiv+/QunVLHNy/E1GRoeDzDUT25+kxCoG/HeSeB+49gPFeYyqM5WPBB44g/tFTXL9yGrdvXcSYUcPg8+08bv3NiDsI2LMFD+5eRYvmzbBj129V2i78ZiT2/roND+5eRXp6Bpb+tA6XQk7g9q2LIuUwJk0YixMnzyAjIxMAELD3AFwGOUFdveyXEpcuX4eFeXfueXdjQ1wJO4U7ESG4HHoSP634H5KTX8K5vz1cBjriu9k+iIoMxaQJY/HL9nXQ7toJUZGhOHFsH9fHu7R03Lh2FkG/+UNVTQUnjwUh8vrfiIkIwfPEJBz+/QQgJYW9v5/A0T/P4srpw4i+eganTx6AvLx8uf0CQC8LU+TnFyAy6i4A4FliEuKfPMMABzs8S0zC0rVb8NfBPYgMOYn9OzbCfcos7ufQxEgfdx/GISs7u8x5aMjKncSxsxqXwM6NT0fOvbdiv2CSVEwgRFZ4CgpScgApHlR6t6HJGSUMy8ulyRkJIYSQT9CvXz+MGzeOKzGSlZWFjIwMeHt7Y8yYMfj1118REBCAJk2aQFVVFYmJiYiKioK7uzuA4pIj8fHx3CjskhIbf/31F5SVldG3b19ISUkhLy8Pu3fvhpOTE+zt7bF//36xo69r6q5QQgghhEiGOpmwMSQkBDdu3AAAbNmyBd7e3uW2PXToEPh8PoqKijBlyhTMmzcP//vf/6q8r7Nnz+LJkyewtrbmlklJSSEpKQldunRBdHR0pX2sWbMGY8eOxYgRI7hlOTk5uBhyBa9eveGWvc/JQfyjJ4iLewwZGRnY2fYGANjZ9kanTlpcu6joe1i5ehPevUuHjIw04h89QW5uLho1alRhHB5jR6K7eV/8b+1S/PNPCh49for+Tn0rjOVjJ06eQcTtaJhaFNfyFnw06Z2jgx2aNlUHAPToYYp792OrtF1/J3toaBSPrg4Juwonhz5o2bJ4chXviePw04ria6aqqoJhQwfi18BgzJoxFf47AnFwv/gvMJKTX0JDozn3/N27NEyaPBOPHj+DjIw03r1Lw/0HcWjbtnWF5600Lw83biS3UCjEvB9/wrVrxbcpvn7zFnq6OhjlNgR/nbmAKZM9oaKqAgiFUGskL1oru7z+xwxHwIEjMDU2xN6DRzFmuAtkZGRwNuQyniQ8h82g0VxbKSkpJCW/RJdOHSAjIwM1FRW8TH0NZSWlKh9PQ1DuJI6di7/weB/1BrnxxSP3mxg0q68wq4US15KNEtfkY0zAwKRq5wsyJvhyvngjhJBPoaysjODgYFy7dg07d+7Er7/+CkdHR0yYMAGqqqq4fPky5OXlMXDgQADAgwcPkJubyz0vqT+8Z88emJqaQkdHB5mZmZgzZw4OHTqEqVOnQl5eHkuWLMHjx4+xZMkSkf2XbC8UFpdnk8QR2oTUBC0trS9qQA8hhHyqOkle29nZwdzcHHFxcfD1rVo9ZxkZGQwbNgzff/99meR1yezWJfLy8rj/M8bQr18/sSOnq6pnz54wNDTEL7/8Uqrf4n/Dr56BgoKCSPu7dx+U6aMkYVpQUIBhI8cj5PwxmJkaIysrG6rNOiE/v6DS5HXbtq1hamKEEyfP4sHDOLiPGQ4ZGRnueMXF8jHGGObP/RaTJ3mIXV96e2lpaQj+HTVd2XaKik3K3efHk6l86+ONwUPHoZtOVzRv3hTGxgZit2vcuBHy8vK559N8v0d/J3v8cTgAPB4PJuZ9Ra51VSg2+S/ODZv88eb1W9y4dhYK8gqY/Z1fcX8f18DOyyuexDEvF6jkvYCn21DwbQdi/dIF2Hf4GP4MLk7MM8bQz6YX9u/cVO62efn5aFTJ9WuoqpPAlnRSMlKUuJZglLgmhBBCakevXr3Qq1cvAEBRURFkZGSQmpqKY8eOQUdHB0DxKO24uDioqKigY8eOEAgEkJeXB1BcCnLVqlWQl5fH/v37ERISgt9//x1OTk4AAFVVVezcuRPDhg2DgYEB7t27h0OHDmHo0KEwMDCArCy9tyKEEEK+BnXySVxdXR03b95EZmYmpkyZUuXtQkJCoK2tXWZ5x44d8fz5c7x5UzzyeN++/8o5ODo64sKFC7h79y637NatW9WOeeXKlVi1ahVX5kFRsQnsbHth9dotXJuXL1ORnPwS2tqdUVhYiEuXrwMoLn/x5EkCACAvLx8FBYVo364NAGDr9t0i+1FWUkRmVvmlI7w8RiNgbzD27f8dEzzH/BuLYrmxfGywS3/s2LmXqzFdWFiIqKh7lR5/dbazs+mFc+dD8fp18fUoqU1dQkenCzp21MSU6XPgM21iufs0NNAVGT2enp4JzfZtwePxcPlKOGJKfUmgpKyEzMws7rmyslKF5xEA0jMyoNGyBRQUFJD66hX+OHaKWzdoQD/s2LkXmdnvAQUFZGRmQVBYCGV5WWRmlt9v61YaMDM2wCy/5WjRrCn0dIrrjjnaWeHC5Wu4+yCOa3vrTgz3/1ev34LH46Fdm1YVxtyQVbWEiCRP4shNMkmJa4lEiWtSHqp5TQghNUtGpnjMVMuWLbFnzx5s374dQPEobTk5OW7SvJJR0n///TcEAgHs7OyQn5+P8PBwGBgYoF+/flyfHh4eSE1NxevXrwEAt2/fRkBAAH766SdMmDABhoaGOHTokERO7EgIIYSQqpO4T+MlNa/19fURGxuLzZs3l2nTunVrzJ07F+bm5ujRowfU1dW5dZ07d0ZwcDCmTJkCIyMjdOvWDZs2beLWV1bzuoSuri4GDBiA9+/fc8uC9v6Cp08TYMC3hqGxDYaNHI9379IgLy+PA0E7MGPWDzA0tkHg3gPQ7toZqirKUFZWwk9L58OilxNMLewhJyeapPrG1xuTp87mJmz82GAXJ0RERkOjRXN069a10lg+5j5mODw9RqFPvyHgm9jC2LQPQsKuVHr81dnOwEAXPy6Yhd62A/8dHZ0PFRVlkTaTJoxFUVERhg8bVO4+hw0dhL///m9yzVUr/LDAbzmMTe0QEBgsUg97nPsI/P7HSXQ364PdvwbB0EAXerraMOBbcxM2fmyG72TcunUH+kZW8BjvA/s+1gCv+CUwbswIDB3sjF7WA8A364MBoyYiv6AQhrra0NPpXGG/XqOHY+feA/AaPZxb1rmjFvbv2ISpc/zAtxkAXUsHbPYP4NafDbkEV2cH7rZGIl5VEthcgljClMTFGKPEtQSixDUhhBBSP7S1tbmR1wAwbNgw5OTkQEpKirvjNiAgAL1794ampiays7Px5MkTdOzYEdLS0igsLAQAvH37Fu/fv4eWlhYAICIiAtnZ2ejatSt8fHwwbNgw/PDDD4iJiSkTAyGEEEK+HDxWqkhSXFwcxo4di6CgIJE3FA2ZQCBAVFQU+PrtIS3NK7dddvZ7KCkpAgAiIqMweOg4PIm7hcaNG9dVqPWq9PFv3roT5/4Owek//5ts0nfGfGi0aI6FP84ptw+hUAiLno449sfeatW1/mwMgLDUiIySunhCYXEJEcb+LSnSCKihCRatB7phx4YV6Na1c430VxVxj59i3HhvBE40hE5rlTrbb00QZuRB+La4ZAxPTR5S6grg8XjIfZKO91HFI/6FRUIIBZIxQU/pxLWwUIiW7t0ocS1JeDxIqSpS4rqBy8rOhWqXb5CZmSkyyZiKigrMB+6AjGzFpb0+VVFhLm6dmiKyX0LqS1ZWFv0cEokRFxeH7OxsmJmZQUpKCkuXLsW8efMgJycHIyMj9OvXD+vXrwdjDDweD3PmzMHZs2dx+/ZtJCcnw9vbG5qamggMDAQApKWlQU9PD35+fvDx8anfgyOEEEJqUcnnmK/1M0ad1LxuCI4cO4VNm/3BGIOMjAx+C9jeYBLXADD/x59w/fotFBYWoXVrDfhvXw+guJxJX4ehUFdXxdm/DlfYh5SUFPx/Xo/E50l1m7zmoThRVZLAFgiKE9jiamDXgFev32Kql3udJq6/dBXVwM68lQppWWlIyfw7OU89J7A/TlwzxihxLUl4PPAayVHimhBCCJEwpQdPJSUlQVZWlisnMnbsWBw4cAAxMTHo1q0bAgMDsWfPHvz0009QUFBAeHg4Pnz4ABcXF66P169fQ1dXF5mZmXV+LF+b1atXY8GCBZgxY4bIXc2EEEJIXaDkdQ3x8hgFL49R9R1Gvdm+ZY3Y5a1bt0Ts/etV7seku1FNhVQ9VU1gS0kV//sZNFo0w5jhLpU3JCLKS2AzIYOgUCARCWxxiWvwQIlrSfFv4ponxaPENalQbdampprXhBBSubZt24o89/LyQnh4OCwsLNC1a1fk5OTAw8MD33zzDQDg5s2bUFJSQu/evbltIiMjkZGRAQMD8ZPFk6qJiIjAjh07YGhoWN+hEEIIaaAoeU1IiaoksMFqJIFNPo24BDYAiUhgl5e4Vu6iRolrSVAqcc0EQvAocU0IIYR8MZo3b46jR48iJSUFV65cQadOnWBiYgIAiI2NxaNHj2BgYIAWLVoAKC5HGBUVBQUFBVhbW9dn6F+09+/fw93dHbt27cLy5cvrOxxCCCENFCWvCSmtqglsWZniGtjllUHPqpna2KSsjxPYLfp3KFMDW0pGCk30m6KJfjPweMUXKSXoYY3H0mqsLphAiKzwFBSk5ABSPKj2bgM5jSZUKqSeSPe1LbPs48kZKXFNKsMEDEyqlkZeC2jkNSGEfKpWrVph5MiRIstevnyJ9PR08Pl8btmTJ0/w6NEjGBoaQkXly5rrRZL4+PhgwIABsLe3p+Q1IYSQekPJa0I+Vp0a2BUlsEmtqagGNgC8j3qD3Lh0ABBJYNe0jxPXKr1bU+JawnycuKZSIYQQQsjXpW/fvrh8+bLI+72rV6/i4cOH8PT0rMfIvmwHDx7EnTt3EBERUd+hEEIIaeAoeU2IOJTAlnjVTWDXBkpcSzZKXJNPRTWvCSHky9KoUSOR56amphg2bBj69OlTTxF92V68eIEZM2bg/PnzUFBQqO9wCCGENHCUvCakPJTAlnjVSWDX+L5lpChxLcEocU0IIYQ0XIaGhli7dm19h/HFun37Nl6/fo3u3btzywQCAS5fvoxt27YhPz8f0tLS9RghIYSQhoSS14RUhBLYEq+qCWwpaakam8SxZHJGSlxLJkpck88mZLVXm5pGXhNCCJFwffv2xb1790SWjR8/Hjo6Opg3bx4lrgkhhNQpSl4TUhlKYEu8qiSwpWSKk5Sfm8AuSVwzxmhyRglEiWtCCCGEkM+jpKQEfX19kWVNmjRB06ZNyywnhBBCahslrwmpiuomsEmdq4sEdunEtbBQSIlrScPjUeKa1AyhsPhRW30TQgghhBBCCKkSSl4TUlXVSWCTelFRAjvzViqkZaU/OYH9ceKaMUaJa0nC44HXSI4S14QQQgghtSAsLKy+QyCEENJAUfKakOqoagJbSopG19WT8hLYTMggKBR8UgJbXOIaPFDiWlL8m7jmSfEocU1qBBMwMF7t1KautVrahBBCCCGEEPIVouQ1IdVVlQQ2GCWw65G4BDaAMglsnjQPqCyPxAN4PF6ZxLVyFzVKXEuCUolrJhCCR4lrQgghhBBCCCHkq0HJa0I+RVUT2LIyFU/imJVdRwE3PB8nsFv07wApdQXweDzkPknH+6g34PF4VZtgU5oH1V40OWN9ke5rK3b5x5MzUuKa1BQmZGDCWhp5XUv9EkIIIYQQQsjXiJLXhHyq6k7iWJUkKalRFdXAlmvZBILcoir1I6MkBykFGUpcS5CPE9dUKoQQQgghhBBCCPn61Mknei0tLURHRwMA8vLyMHjwYIwYMQIFBQWf3XdiYiKkpaXB5/O5h7+//yf3FxgYiLi4uM+OizQQJQnsEoJ/E9klCWwe778ENg22qxdSqgqQalacxGbp+RCm5YExBmlFOcg1b1ylByWuJQslrkltYwJWqw9CCCGEEEIIIVVTpyOvs7Oz4eLigi5dusDf3x9SNZRUUFJS4pLjnyswMBCqqqrQ0dGp9rZFRUWQkaHB7A0OjcCWeOWNwObxqnYxKHEtOShxTQghhBBCCCGENBx19sn+3bt36NOnDywsLLBz504ucb1v3z5YWFige/fusLa2RkxMDADAwMAA169f57bfuXMn3Nzcqry/wsJCzJ8/H+bm5uDz+Rg5ciTS09MBAMHBwbCwsICxsTGMjIzw559/AgB2796NyMhIzJo1C3w+H6dPn8bevXvx3Xffcf2e+utv2Nm7AgDCLl2DvpEVJk6eCWNTOxw7fhqPHz/DwMFjYG7pAKPuNtj28x4AQG5uLkaN8YaeYW/wTWzh6Dzi008mkTw0AlvilTcCuzKUuJYclLgmdUYorN0HIYQQQgghhJAqqbNP925ubrC3t8fq1au5ZdeuXcOBAwdw+fJl3LlzBytWrMCYMWMAAN9++y22bdvGtd2+fTt8fX3F9p2dnS1SNuTFixdYt24dmjRpglu3biE6OhoGBgbw8/MDADg6OuLGjRuIiorCiRMn4O3tjfz8fEyaNAmmpqbYuHEjoqOj4ezsXOlxxcY9gsfYkYiKDMXQIQMwZtwUrF+zFLfC/0b41TPYtfs3RERG4ey5EGRkZuLB3auIvh2GA0E7uT6MTe3w8mXqJ51XIkEogS3xPk5gC5KyUZSUVeFD8DyLEtcSgBLXhJCGYvv27dDS0oKCggIsLCxw69atCtv//vvv0NHRgYKCAgwMDHD69Ok6ipQQQgghhJDaV2c1LgYMGIA//vgD06dPR7t27QAAJ06cQExMDCwsLLh2aWlpyM3NxdixY7Fo0SK8evUKjx8/Bo/Hg5WVldi+xZUNOX78ODIzM3HkyBEAQEFBAbS0tAAACQkJcHd3R3JyMmRkZJCWloaEhIRPKhXSsaMmbKx7AgDi45/gwcN4jB47mVuf/T4HDx/Gw6p3D8TGPcb0b+bCxqonnPvbc22iIkOrvV8ioapbQoTUudIlRFBYxRGQlLiuV5S4JnWNCRgYr3a+ZaSa16Qihw4dwuzZs+Hv7w8LCwts2rQJjo6OiI+PR4sWLcq0v379OkaPHo1Vq1Zh4MCBCA4OhqurK+7cuQN9ff16OAJCCCGEEEJqVp0lr2fNmgUjIyPY2toiNDQU7du3B2MMnp6eWLlypdhtvLy8sGPHDsTGxsLHx6da+2OMYevWrXBwcCizbtSoUVi9ejWGDx8OAFBXV0deXp7YfmRkZCAoGUELIC8vX2S9YpMmIvtUV1ctNxn9IOYKQkKv4kLIZcz7YRmiIkKgpqZareMiX4DqJLBJvZBSVQCvsSxYUdWS1zw5afBkKClaL3g8SlwTQhqMDRs2wNvbG+PHjwcA+Pv746+//sKvv/6K+fPnl2m/efNmODk54fvvvwcA/PTTTzh//jy2bdv2WROYE0IIIYQQIinq9JP+7Nmz8c0338DW1hbPnz+Hi4sLgoKCkJSUBAAQCoWIjIzk2vv4+GDnzp0ICQmBu7t7tfbl6uqKjRs34sOHDwCADx8+4MGDBwCA9PR0dOjQAQAQFBTE1cIGAGVlZWRmZnLPO3XqhCdPniA3NxdFRUU4cPBIufvU1u4MZSUlBOw9wC178uQZ0tLSkZz8EjweDy6DnLB+zRIwxvDixT/VOibyBalqCRFKttUbnpw0pBrLVulBiet6wuOB10iOEtekzjHGwIS19KhCrX3SMBUUFOD27duwt//v7jwpKSnY29sjPDxc7Dbh4eEi7YHi8njltSeEEEIIIeRLU2cjr0vMnDkTUlJSsLGxQWhoKNauXYshQ4agqKgIBQUFGDBgAExNTQEAbdu2hbGxMbp27YrGjRtXaz/z5s1Dfn4+LCwswOPxuGV6enrYvHkzhg8fDlVVVfTp0wft27fntps8eTLmzJmDjRs3YuXKlXBwcECvXr1gZGKDVi010NPSHO8i7kAgYBAKGRgAwb+3APN40jh+NAhzvvfDxs3+EAqEaNpUHfsCf8G9+w/x46IVYIxBUCSA++jh0NPThUDAYGLRB38eC0br1i1r5iQTycF4xSOweTwAQhRntXmArHzxCGwmBIR1k8gQCBmEjOF9biGyPhTUyT4J+Sw8HngM4DVuDLTtAF5eEZBXVPyayskDwAOaKAA5+ZV2RcjHsrKL734Rl0wWCMTfjVUTarNv8mV7+/YtBAIBNDQ0RJZraGggLi5O7Dapqali26emip9LJT8/H/n5//3OzMzMhIqKCl68eAFlZeXPPAJCCCGEEFIfsrKyAIj/bPM14LFSRxYXF4exY8ciKCjok+o/17ScnBxoa2vjypUr3EjpulZQUIC7d+/Wy74JqUmJiYmYNm0a3r59W9+hEEKIxHjx4gXatm0LAMjLy0OHDh3KTfzVlJYtWyIhIQEKCgq1uh/yZXn58iXatGmD69evw9LSkls+d+5cXLp0CTdv3iyzjZycHPbu3YvRo0dzy37++WcsXboUr169KtN+yZIlWLp0ae0cACGEEEIIqVdPnz5Fx44d6zuMGlfnI6+ryt/fHytWrMD06dPrLXENALKysjA0NISUlBQ3gvtLJBAIcPfuXRgaGkJaWrryDUitq+tr0qhRI7Rr1w5nzpxB165da31/X6KsrCy0a9eORqBJELomkudruSaMMWRnZ6N169bcMgUFBSQkJKCgoHbvTpGTk6PENSmjWbNmkJaWLpN0fvXqFVq2FH93XsuWLavVfsGCBZg9ezb3PCMjA5qamkhKSoKKispnHgH5Unwtv8dJ9dB1b5joujc8dM0bpszMTLRv3x7q6ur1HUqtkNjk9dSpUzF16tT6DgM8Hg9ycnL1HUaNkZaWpuS1hKmrayItLQ0pKSkoKirSH7FKKCsr0zmSMHRNJM/XcE3EJesUFBQosUzqhZycHExMTHDx4kW4uroCKJ4P5uLFi/D19RW7jaWlJS5evIiZM2dyy86fPy8ycrs0eXl5yMvLl1muoqLyxb+eSfV9Db/HSfXRdW+Y6Lo3PHTNGyapr3QuKIk6qqNHj8LExAR8Ph86Ojro06cPhEIhAGDTpk21fhuvJAgLCwOfz6+wzcmTJzFr1qy6CagW3bhxAwYGBjA2Nsa5c+fg7OyM+Pj4Guv/u+++w5IlS6q1TUZGBlavXl1jMRBCCCGEVNXs2bOxa9cu7N27F7GxsZg2bRpycnIwfvx4AICHhwcWLFjAtZ8xYwbOnj2L//3vf4iLi8OSJUsQGRlZbrKbEEIIIYSQL43EjLxOSUnB5MmTcfv2bWhqagIA7ty5w5Xq2LRpE2xtbcXeBlmS4K7LbxiKioogI1M/p8/FxQUuLi71su9PJe587d27F2PGjOE+hDk6OtZHaCJKktfz58+v71AIIYQQ0sC4ubnhzZs3WLRoEVJTU8Hn83H27FluUsakpCSR97s9e/ZEcHAw/Pz88MMPP6BLly44fvw49PX16+sQCCGEEEIIqVESM/L61atXkJaWFqnP0r17d/B4PCxbtgwvX76Em5sb+Hw+oqOjsWTJEgwbNgyOjo7Q19dHSkoK9u3bB0NDQxgaGmLAgAH4559/AACBgYGwt7fH6NGjYWBgAFNTUzx79ozbz+LFi9G5c2eYmZnBz88PWlpaYmP08vLChAkTYG1tzX0o2LdvHywsLNC9e3dYW1sjJiaG22efPn3g4uICXV1dWFtbIzExkVtXcjsoAJw6dQq2trZl9vfmzRs4ODjAwMAAhoaG3Kibj7dft24d9PT0YGBgAHd3d2RmZgIonpTHzc0NgwYNgoGBAWbMmIH09HSxx6alpYVFixbB0tISHTp0wPLly7l1qampGDlyJMzNzWFgYAA/Pz9u3XfffQczMzPw+XxYW1uLjJzm8XhYvHgxzMzMREYJAcDq1atx6NAhbNu2DXw+HxkZGdDS0kJ0dDRyc3NhZGSEP/74AwAQHh4OLS0tvHnzBoWFhZg/fz7Mzc3B5/MxcuRI7phSUlLg6OgIXV1d2NvbIzk5WeyxAoC7uztMTU25n5WSUf1Tp05FdnY2+Hw+TE1NAQBPnjyBvb09DA0Nwefzcfz4cZFjXLFiBSwsLKClpYXjx49j1apVMDU1RZcuXRAWFlZuDDweD61bt/6ia6l/beTl5bF48WKxt1ST+kHXRPLQNSGkdvn6+uL58+fIz8/HzZs3YWFhwa0LCwtDYGCgSPsRI0YgPj4e+fn5uH//Ppydnau8L3o9N0x03Rsmuu4NE133hoeuecP01V93VkpsbCwzMTFhsbGxrCalpaWxHj16MGVlZbZz506xbQQCARs6dChTU1Njrq6ubO3atSw5OZlbr6mpyaKiorjnixcvZq1atWKpqamMMcbu3bvHNDQ0uG2WL1/OnJycGGOMBQQEMGVlZfbs2TPGGGPz5s1jkydPZowxdurUKaanp8eysrKYUChkXl5eTFNTU2yMnp6ezNDQkGVlZTHGGLt69Srr378/y8vLY4wxdvnyZaarq8vtU05Ojj18+JAxxtiaNWtYv379uHWDBw/m+v3zzz+ZjY0NY4yx0NBQZmRkxBhjbMOGDVycjDH27t27MtufPn2a6ejosPT0dMYYY97e3mzq1KncOdLU1GRv375ljDHm5ubGVq5cKfbYNDU12TfffMMYY+zNmzdMWVmZO5cODg4sLCyMMcZYYWEhc3R0ZIcPH2aMMfb69WuujwMHDjBHR0fuOQC2dOlSsfsrOZ8bN24UiaHkGsfHx7O2bduyW7dusQ4dOrDLly8zxhhbsWIFW7ZsGbfNsmXL2PTp0xljjA0fPpz5+fkxxhhLTk5mzZo1Y4sXLxa779Jxr1q1ik2ZMoUxxlhCQgJTUVERaWtubs78/f0ZY4w9evSIqaurs8TERO4YN23axBhj7MKFC6xJkyYsICCAMcbY4cOHmampabnHX9dq6/VNCCGEEEIIIYQQQkhtqJO6FyEhIbhx4wYAYMuWLfD29i7TRkpKCkeOHEFcXBwuXbqEM2fOYMWKFYiMjETnzp3F9uvs7MzdRhkaGgonJye0adMGADB9+nQsW7YMAoEAALgRxSX/37p1KwDg4sWLGDFiBJSUlAAAEydORGhoaLnHUrrtiRMnEBMTIzIiJi0tDbm5uQCKb+Xs1q0bAGDy5Mnw8/Pj4qmKHj16YOPGjZgzZw6sra3h5ORUps2FCxfg5uYGVVVVAMC0adMwYsQIbr2TkxOaNm3KHfe9e/fK3d+YMWMAFM9237FjRyQkJEBVVRUXL14Umcn+/fv33Ajr8+fPY+vWrcjOzoZQKERaWppInxMmTKjy8ZbWtWtXrFmzBpaWlli2bBmsrKwAAMePH0dmZiaOHDkCACgoKOBGyl+8eBHr168HALRp06bC0irBwcHYt28f8vLykJeXh2bNmoltl52djTt37uDatWsAgC5duqB37964cuUKV97Gzc0NAGBqaoqcnByMGjUKAGBubo7Hjx9/0vETQgghhBBCCCGEENLQ1Uny2s7ODubm5oiLi6t0AhkdHR3o6OhgypQpcHJywsmTJzF79myxbRUVFcvt5+NSDAoKCtz/paWlUVRUVKXtKtonYwyenp5YuXJlhdt8TEZGRiSJnZeXJ7adpaUloqOjceHCBRw9ehQLFy5EVFRUhX1/6nGX15YxBqB4csXS64Hiuou+vr6IiIhAp06dcPfuXVhbW4u0qegaVebOnTto3rw5Xrx4wS1jjGHr1q1wcHCodPvyruXVq1exZcsWhIeHo0WLFjh58iQWLVpU5bjKO8fS0tJlnld0vgkhhBBCCCGEEEIIIeWrk5rX6urquHnzJjIzMzFlyhSxbf755x9udCsApKenIyEhAZ06dQIAKCsrc7WcxbGzs8PZs2fx8uVLAIC/vz/69u3LJRTL06dPHxw5cgTv378HYwy//vprlY/LxcUFQUFBSEpKAlA8cWRkZCS3Pjw8HHFxcQCA3bt3w87ODtLS0ujcuTPu3r2L3NxcFBUVITg4WGz/CQkJUFRUxMiRI7F161Y8evQI79+/F2ljb2+Pw4cPIysrCwCwY8eOKiV2q0pRURF2dnZYvXo1t+zly5dITk5GZmYmZGVl0apVKzDGsG3bthrb76lTp3Du3Dk8ePAAN2/exKFDhwAArq6u2LhxIz58+AAA+PDhAx48eACg+FyUXL+UlBScPHlSbN/p6elQUlJC06ZNUVBQgB07dnDrlJWVkZubi4KCAgCAkpISunfvjoCAAADF9a+vXr1aJklPCCGEEEIIIYQQQgipWRIzYWNRURGWLVuGrl27gs/nw8rKCp6enhg8eDAA4Ntvv4W3tzc3YePH9PX1sW7dOjg5OcHQ0BBXrlzBrl27Kt3vwIEDMXjwYPD5fJiZmUFVVZUrwVEZKysrrF27FkOGDIGRkRH09PRw8OBBbn3Pnj0xb9486Onp4eTJk1yStEePHnB2doa+vj5sbW3RpUsXsf2HhYXBxMQEfD4fPXv2xLp166CioiLSpn///hg/fjwsLS1hYGCArKwsrFq1qkrxC4VCPHjwAJGRkdwIa3H279+PJ0+eQF9fHwYGBhg6dCjevXsHAwMDjBo1Cnp6ejAzM0P79u2rtN/KJCUlYdq0aTh06BDU1dXx+++/47vvvsPjx48xb948mJmZwcLCAoaGhujRowf387B582bcuHEDurq68PDwQJ8+fcT27+TkBG1tbWhra8PKygp8Pp9bp66uDg8PDxgaGnITNu7fvx+HDh2CkZERhg8fjt27d9fYsQJAfn4+EhMTcffuXdy+fRv37t3DP//8A6FQWGP7IJXbvn07tLS0oKCgAAsLC9y6dau+Q2qwVq1aBTMzMygpKaFFixZwdXUVmQyW1L/Vq1eDx+Nh5syZ9R0KIaQS1f379vvvv0NHRwcKCgowMDDA6dOn6yhSUpOqc9137doFKysrqKmpQU1NDfb29vQ+6Av1qe9nDx48CB6PB1dX19oNkNSK6l73jIwM+Pj4oFWrVpCXl0fXrl3pd/0XprrXfNOmTdDW1kajRo3Qrl07zJo1q9wKAEQyXb58GYMGDULr1q3B4/Fw/PjxSrcJCwtD9+7dIS8vj86dO5eZ9PuLUroAdkOd0K1kAkahUMhmzZrFTXj4OT6elFESPX/+nD169IhFRESwnJyc+g6nwcrIyGDPnj1jGRkZLC8vj6Wnp7OoqCiWlJRUo/tpqK/vqjh48CCTk5Njv/76K3vw4AHz9vZmqqqq7NWrV/UdWoPk6OjIAgIC2P3791l0dDRzdnZm7du3Z+/fv6/v0Ahj7NatW0xLS4sZGhqyGTNm1Hc4hJAKVPfv27Vr15i0tDRbu3Yte/jwIfPz82OysrLs3r17dRw5+RzVve5jxoxh27dvZ1FRUSw2NpZ5eXkxFRUVbvJ28mX41PezCQkJrE2bNszKykriP7+Ssqp73fPz85mpqSlzdnZmV69eZQkJCSwsLIxFR0fXceTkU1X3mu/fv5/Jy8uz/fv3s4SEBHbu3DnWqlUrNmvWrDqOnHyO06dPsx9//JEdPXqUAWDHjh2rsP2zZ89Y48aN2ezZs9nDhw/Z1q1bmbS0NDt79mzdBFzDKHnNGHN1dWV8Pp/p6OiwYcOGsTdv3nx2n5KevM7IyGD37t1jHz58oOS1BEpJSWF3796t0T4b6uu7KszNzZmPjw/3XCAQsNatW7NVq1bVY1SkxOvXrxkAdunSpfoOpcHLzs5mXbp0YefPn2c2NjaUvCZEwlX379vIkSPZgAEDRJZZWFiwKVOm1GqcpGZ97vuaoqIipqSkxPbu3VtbIZJa8CnXvaioiPXs2ZPt3r2beXp6SvTnVyJeda/7L7/8wjp27MgKCgrqKkRSw6p7zX18fFifPn1Els2ePZv16tWrVuMktacqyeu5c+cyPT09kWVubm7M0dGxFiOrPRJTNqQ+HTt2DFFRUYiNjcUff/yBZs2afXafXl5eVRrGXx8KCwuRmJiIDh06QEqKfgQkkUAgqLReO6kZBQUFuH37Nuzt7bllUlJSsLe3R3h4eD1GRkqUzHegrq5ez5EQHx8fDBgwQOT1QgiRTJ/y9y08PLzM69vR0ZH+Hn5BauJ9zYcPH1BYWEh/d78gn3rdly1bhhYtWmDixIl1ESapYZ9y3U+ePAlLS0v4+PhAQ0MD+vr6WLlyJQQCQV2FTT7Dp1zznj174vbt21xpkWfPnuH06dNwdnauk5hJ/fja3tPJ1HcApG4xxpCQkIDmzZujSZMmyM/Pr++QyEfy8vLw+vVrtG3btr5DaRDevn0LgUAADQ0NkeUaGhrchKuk/giFQsycORO9evWCvr5+fYfToB08eBB37txBREREfYdCCKmCT/n7lpqaKrZ9ampqrcVJalZNvK+ZN28eWrduTV9UfkE+5bpfvXoVe/bsETufFPkyfMp1f/bsGUJCQuDu7o7Tp0/jyZMnmD59OgoLC7F48eK6CJt8hk+55mPGjMHbt2/Ru3dvMMZQVFSEqVOn4ocffqiLkEk9Ke89XVZWFnJzc9GoUaN6iuzTSNyw2+zsbCgqKpb59vf48eO4ceMG9zwxMRH+/v41vn9x/To7O0vUZGG2trbcqG4vLy9s2rQJycnJiIyMrPCRm5uL169fIyMjA3v37q3TmF++fAkrKyvuOY/HQ0ZGBgDR81v62KrbZ13Ytm0bvLy8ABR/az1r1qxy2yYnJ2PHjh3YsmVLhdektIKCAjx+/Bhqampo3rx5bR4KIV8EHx8f3L9/X2QyXFL3Xrx4gRkzZmD//v1QUFCo73AIIYTUktWrV+PgwYM4duwY/b7/imVnZ2PcuHHYtWtXjdx1TL4cQqEQLVq0wM6dO2FiYgI3Nzf8+OOPtZJbIZIhLCwMK1euxM8//4w7d+7g6NGj+Ouvv/DTTz/Vd2iEVJnEjbw+dOgQTExMcPToUWzevBmKiooAipPXfD4fPXr0APBfknnq1Kli+ykqKoKMTPUPT1y/X8LMuxoaGmjatGmFbeTl5ZGdnY3U1FSsXLkS/fr149Y9fPgQTZs2RYcOHWolvtatW+PKlSti133K+S0qKqqwz7rg4uICFxeXctdraGggKSkJmZmZ8Pb2FttGXl6e+39BQQHi4+OhqKgITU3NGo+XiNesWTNIS0vj1atXIstfvXqFli1b1lNUBAB8fX1x6tQpXL58me5EqGe3b9/G69ev0b17d26ZQCDA5cuXsW3bNuTn51OpI0IkzKf8fWvZsiX9PfzCfc77mvXr12P16tW4cOECDA0NazNMUsOqe92fPn2KxMREDBo0iFsmFAoBADIyMoiPj0enTp1qN2jy2T7l9d6qVSvIysqKvG/r1q0bUlNTUVBQADk5uVqNmXyeT7nmCxcuxLhx4zBp0iQAgIGBAXJycjB58mT8+OOPVEr2K1XeezplZeUvbtQ1IIEjr/fs2YN58+bB2toahw4dAlCc3Dx58iTWrVsHPp+P3bt3Y+rUqYiPjwefz+cSiFpaWpg3bx7Mzc3h6emJ1NRU2NnZwcTEBHp6evD19eX+KAPAmjVrYGBgACMjI/To0QMfPnwot9/o6Ghcu3YNBgYGIvHa2trixIkTAIBz586hd+/eMDExgbm5OUJDQ8sc36NHj9C1a1cAxSU8NDQ0uNs1Ll++jD59+gAo/jbc29sb5ubmMDQ0xOTJk1FQUFDueZOVlUWjRo1EHpMmTYKVlRUsLCwwfPhwvH79Gu3atcPWrVvx4cMHTJgwgUuqdurUCW3atOH627dvHywsLNC9e3dYW1sjJiYGQHG97OnTp6NLly4wNzfHnDlzYGtrC6D4Gz0+n8/1cf/+fWhpaQEo/lJAVVVVbOwl57fExYsXYWZmhs6dO2POnDlgjHHn+ttvv4WlpSUcHBzK9Fl6NDdQ/Is9MTGR24efnx969uyJdu3awd/fHwEBAbC0tISWlla5ozqzs7Ph5uYGbW1t9O7dG/fu3ePWBQYGwtXVFQDw+PFj9OrVC0ZGRjAwMICfnx8ePHiAPXv24NChQ7C0tMS6desgKysLV1dXWFlZwdTUFGPHjkVOTg4KCgoQFBSEYcOGYe3ateDz+dDT00NkZCS3v7/++gtmZmYwMjICn8/HzZs3AQARERHo06cPTE1NYWxsjN9//13ssRDx5OTkYGJigosXL3LLhEIhLl68CEtLy3qMrOFijMHX1xfHjh1DSEhIrX2pRqqub9++uHfvHqKjo7mHqakp3N3dER0dTYlrQiTQp/x9s7S0FGkPAOfPn6e/h1+QT31fs3btWvz00084e/YsTE1N6yJUUoOqe911dHTK/F13cXGBnZ0doqOj0a5du7oMn3yiT3m99+rVC0+ePBHJizx69AitWrWixPUX4FOu+YcPH8okqEveu5fkWsjX56t7T1d69sbY2FhmYmLCYmNja3RWyLS0NNajRw+mrKzMdu7cWW67Bw8esDZt2rCioiJ24sQJZmlpya3z9PRkGzdu5J6HhoYyIyMjke01NTXZxIkTmVAoZIwxlpuby7KzsxljxTMpDxgwgB04cIAxxlhgYCAzMzNjGRkZXIxFRUXl9hsVFcUYY6xLly4sIiKCMcbY06dPWcuWLVlhYSF7+vQp69GjB8vMzGSMMfb48WPWsmVLlpeXV+Y427dvz54/f86io6NZjx49mLm5OWOMMT8/P7ZixQrGGGPe3t7cDN9CoZBNnDiRrV27ljHGmI2NDTez6MfnpbTXr19z/1+1ahU3U3xCQgJTUVFhjDGWl5fHIiIiWE5ODtf26tWrrH///lzsly9fZrq6uowxxrZt28b69OnD8vPzWX5+PrO1tWU2NjZir8m9e/eYpqZmmX0yVjw7anp6epnza2Njw/r06cMKCgpYTk4OMzExYfv37+fWOTo6cjMjV9QnY4w1bdqUJSQkcPuYOXMmY6z42igoKLCffvqJMcbYrVu3WLNmzcSew++++46NGzeOCYVClpGRwXR0dJinpydjjLGAgABuRu5vv/2WrVy5ktvu3bt3jDHGFi9ezGbMmMEtFwqF7O3bt9z/p06dypYvX87u3r3L9u7dy6SlpdnVq1dZQUEB27ZtG3NwcGCMMRYfH8+aN2/OvTYLCgpYRkYGS09PZ3w+n718+ZIxxtibN29Yu3btWHJycpljqa3X99fg4MGDTF5engUGBrKHDx+yyZMnM1VVVZaamlrfoTVI06ZNYyoqKiwsLIylpKRwjw8fPtR3aKQUGxsbkd9vhBDJU9nft3HjxrH58+dz7a9du8ZkZGTY+vXrWWxsLFu8eDGTlZVl9+7dq69DIJ+gutd99erVTE5Ojv3xxx8if3dLPkeRL0N1r/vHPD09uc825MtR3euelJTElJSUmK+vL4uPj2enTp1iLVq0YMuXL6+vQyDVVN1rvnjxYqakpMQOHDjAnj17xv7++2/WqVMnNnLkyPo6BPIJsrOzWVRUFIuKimIA2IYNG1hUVBR7/vw5Y4yx+fPns3HjxnHtnz17xho3bsy+//57Fhsby7Zv386kpaXZ2bNn6+sQPkudlA0JCQnh6lVv2bKl3BIKe/bsgYeHB6SlpeHs7IwpU6YgNjYW3bp1q/K+vLy8wOPxABR/AzVv3jxcvXoVjDG8fv0a+vr6GDVqFE6dOoWpU6dCRUUFAKCmplal/sePH4+AgACYmppi7969cHd3h4yMDM6ePYsnT57A2tqaayslJYWkpCR06dJFpI++ffviwoULSE9Px7hx47Bz505kZGTgwoUL2LRpE4DiMinh4eHYsGEDACA3N7faI9uCg4Oxb98+5OXlIS8vr8r1zE6cOIGYmBhYWFhwy9LS0pCbm4uLFy/Cw8OD+1Z2woQJ2LNnT7XiqoyHhwdkZWUhKyuLsWPH4sKFCxgzZgwAYOzYsZCVlf2kft3c3AAAnTt3hoKCAoYPHw4AMDU1RVpaGjIyMsqMDr948SI2btwIHo8HFRUVjBkzBk+fPi3Tt7W1Nb7//nu8f/8eNjY25U5wwxjDxo0b8ddff6GoqAiZmZkwMTGBo6MjcnNz0bZtW8jLyyMmJgZqamrcvs6fPw8nJyfo6OgAKB5pr6KigtOnT+PZs2fo37+/yH7i4+NFRtKTirm5ueHNmzdYtGgRUlNTwefzcfbs2TITHJC68csvvwAAd1dHiYCAAK7mPCGEkMpV9vctKSlJZDRWz549ERwcDD8/P/zwww/o0qULjh8/ThPmfmGqe91/+eUXFBQUcO+NSyxevBhLliypy9DJZ6judSdfh+pe93bt2uHcuXOYNWsWDA0N0aZNG8yYMQPz5s2rr0Mg1VTda+7n5wcejwc/Pz/8888/aN68OQYNGoQVK1bU1yGQTxAZGQk7Ozvu+ezZswEAnp6eCAwMREpKCpKSkrj1HTp0wF9//YVZs2Zh8+bNaNu2LXbv3g1HR8c6j70m1Eny2s7ODubm5oiLi4Ovr6/YNoWFhdi3bx9kZWURHBwMoPj2hj179mD9+vVV3ldJjWwA2LBhA16/fo2bN29CQUEBs2fPRl5e3mcdi6enJ4yMjLB+/Xr89ttvOHXqFIDipGS/fv242Ctib2+PU6dOIT09HZs3b8bjx49x7NgxPH78mLtNjzGGI0eOcCVGquvq1avYsmULwsPD0aJFC5w8eRKLFi0q005eXr7MrYGMMXh6emLlypWV7qfkiwKguD6aQCDgnn/uuRa3j9LX92PS0tIV7r/0pDPS0tLccx6PBx6Ph6KiomrFUtqwYcPQs2dPnD9/Htu2bcOmTZvE1vIODg5GSEgILl26BGVlZWzZsgUhISEwNTXF+/fvoaqqyl0PBQWFSmNijEFPTw/Xr1+vNHZSMV9f33J/P5G6o3BO7gAAGYRJREFUxej2tS9CWFhYfYdACKmCiv6+iXsdjxgxAiNGjKjlqEhtq851LymzR7581X29lxYYGFjzAZE6Ud3rbmlpyQ0uJF+m6lxzGRkZLF68GIsXL66DyEhtsbW1rfBzsrjf4ba2toiKiqrFqOpOnXz1qq6ujps3byIzMxNTpkwR2+bkyZPo2LEj/vnnHyQmJiIxMRE3btzAvn37UFhYCGVlZWRmZnLtP34uTnp6Olq2bAkFBQWkpqaK1AJ2cXGBv78/10dGRgYEAkGl/bZu3RpmZmaYNWsWWrRoAT09PQCAo6MjLly4gLt373Jtb926JbaPvn374uLFi0hMTETXrl1hb2+PpUuXonfv3tzoaldXV6xZs4ZLXqanp+PJkycVHu/Hx66kpISmTZuioKAAO3bs4NYpKysjNze33BraLi4uCAoK4r61EQqFXO1le3t7BAUFobCwEAUFBQgICOC269ixI54/f443b94AKK6b/SlK+s/NzUVwcHC5o5g/1rlzZ64O9NGjR5GTk/NJ+y/N3t4eAQEBYIwhKysLBw4cENvu8ePH0NDQgIeHB9auXcu9Gfj45yk9PR3NmjWDsrIysrOzq/wm0dHREefOnUNcXByA4i97MjMz0bNnTyQkJODChQtc2+jo6ArroxNCCCGEEEIIIYQQ8iWQmPuG9uzZA3d3d5Fl3bp1Q5s2bfDnn39i3LhxOHz4MIyNjbF7924YGhpCT08P+vr63MSKH5sxYwZu3rwJPT09jBs3TiQJOm7cOG60rJGREZydnZGfn1+lfsePH48dO3Zg/Pjx3LLOnTsjODgYU6ZMgZGREbp168aVAPmYhoYGNDQ0uELpNjY2ePnyJfr27cu12bhxIxo1agQ+nw9DQ0P07du3WqMinJycoK2tDW1tbVhZWYlMpKiurg4PDw8YGhqKnZDFysoKa9euxZAhQ2BkZAQ9PT1uQkNvb2906dIFurq66N27t0i/rVu3xty5c2Fubo4ePXpAXV29yvGW1q1bN/Tq1QsGBgawsrLCqFGjqrTdxo0bMWPGDHTv3h1RUVFo2rTpJ+2/tIULFyI3Nxc6OjpwdnZG7969xbb7448/YGBgAGNjY7i5ucHf3x8AMGTIEERHR4PP52PZsmXw8PDAhw8foK2tjf79+8PKyqpKcXTu3BkBAQEYO3YsjIyMYGFhgfj4eKipqeGvv/7CypUrYWRkBF1dXcyfP19kAg5CCCGEEEIIIYQQQr5EPFZq3HlcXBzGjh2LoKAgrrYuIRU5deoU1q9fT7ePfwHo9U0IIYQQQgghhBBCviQSM/KaEEIIIYQQQgghhBBCCClByWvyWQYOHEijrgkhhBBCCCGEEEIIITVOYpLXJ0+eBJ/PF3m0adMGCgoKtbpfZ2dnxMfHV9ru+PHjdT4jb2BgIDdBH1B8jmbNmlVn+1+yZAny8vLErktMTISqqmqdxVKZ+/fvQ0tLCwDw8uXLSmtJJyYmcnWpCSGEEEIIIYQQQgghkkdiktcuLi6Ijo7mHmFhYWjcuDG2b99erX6EQmG1Jqs7ffo0tLW1K233OclrgUDwSdt9nLx2cXHBxo0bP6mvT7F06dJyk9efqqioqEb7E6d169a4cuVKhW0oeU0IIYQQQgghhBBCiGSTmOR1aUKhEO7u7ujbty8mTpzILV+/fj3Mzc3RvXt3ODk54fnz5wCKRwgPGzYMjo6O0NfXR0pKCvbt2wdDQ0MYGhpiwIAB+Oeff8TuS0tLC9HR0QAAW1tbfPfdd7CyskKnTp0wdepUAMUJ7pMnT2LdunXg8/nYvXs3AGDfvn2wsLBA9+7dYW1tjZiYGADFSWc7OzsMGzYMBgYGuHXrFjZs2AAzMzPw+XyYmZkhPDyciyE2NhaOjo5cvP7+/ti9ezciIyMxa9Ys8Pl8nD59GoGBgXB1deW2W7duHfT09GBgYAB3d3dkZmZy58PNzQ2DBg2Crq4u+vTpg7S0NLHH/91333FxWVtbc6PQS47dysoKfD4fr1+/rvCaubu7w9TUlDvfqampAP4boT1v3jx0794d27ZtQ1xcHCwtLaGnp4ehQ4fCwcEBgYGBAIDs7Gx4e3vD3NwchoaGmDx5MgoKCsTuc8mSJejSpQtMTExw8OBBbnnpUeG5ublwc3ODrq4ujIyM4ODgwB1ffHw8+Hw+XFxcKjwXAMDj8bBy5UqYm5ujQ4cOCAgIqPD6AUBqaipGjhwJc3NzGBgYwM/PD0Dxz7evry+6desGIyMjmJiY1PiXBIQQQgghhBBCCCGEfPFYKbGxsczExITFxsaympSWlsZ69OjBlJWV2c6dOytt7+fnx3r06MHy8/O5Zfv372eTJk1iRUVFjDHGfvvtN+bs7MwYY2zx4sWsVatWLDU1lTHG2L1795iGhgZLTk5mjDG2fPly5uTkJHZfmpqaLCoqijHGmI2NDXN1dWWFhYXsw4cPTEtLi12/fp0xxpinpyfbuHEjt93Vq1dZ//79WV5eHmOMscuXLzNdXV3GGGMBAQGsUaNGLC4ujmv/+vVr7v/h4eFMW1ubMcZYYWEh69KlCwsODubWv3nzhovn2LFj3PKAgAA2ePBgxhhjp0+fZjo6Oiw9PZ0xxpi3tzebOnUqdz40NTXZ27dvGWOMubm5sZUrV4o9/tJxHThwgDk6OnLPAXD9fywhIYGpqKiI7WfVqlVsypQpXDsAbO/evdx6U1NT9uuvvzLGGHv48CGTl5dnAQEB3HGUtBUKhWzixIls7dq1ZfZ/6tQppquryzIzM5lQKGTu7u5MU1OzTGxHjx5lDg4O3Hbv3r1jjDEWGhrKjIyMqnUu1q9fzxgrfp0oKiqywsLCCq+fg4MDCwsLY4wVX2dHR0d2+PBhdufOHaajo8MEAgFjjLGMjAzu/7Wptl7fnyMgIEDk56g8AEReC7XJysqK7d+//7P7qcqxLV68uMzPYW2wsbFhM2bM+OTtHzx4wNq0acPev39fc0ERQgghhBBCCCGEVEKmLhLkISEhXMmNLVu2wNvbu9y2J06cwJ49exAZGQk5OTlu+fHjxxEREQETExMAZUtxODs7Q0NDAwAQGhoKJycntGnTBgAwffp0LFu2DAKBANLS0hXG6ubmBhkZGcjIyIDP5+Pp06ewtLQUG2dMTAwsLCy4ZWlpacjNzQUA9OzZU6QcSVRUFFasWIF3795BRkYG8fHxyM3NxbNnz5CXl4fRo0dzbZs1a1ZhjABw4cIFuLm5cSOMp02bhhEjRnDrnZyc0LRpUwCApaUl7t27J7af8+fPY+vWrcjOzoZQKCx3hHZlgoODsW/fPuTl5SEvL0/kGGRlZTF27FgAQFZWFqKjo+Hh4QEA6NatG3r37s21PX78OMLDw7FhwwYAxSOnxV2zixcvYuTIkVBWVgYATJkyBVevXi3TzsjICLGxsZg+fTpsbGzg7Oxc7jFUdi7c3d0BADo6OpCRkUFqaioyMzPFXr+cnBxcvHgRr1694pa/f/8e8fHxcHBwQFFRESZMmAA7OzsMGDAAUlK1exMEYwxPnz7FmzdvRJZnZmZCX18fHh4eWLFihdhtbW1tcenSJQCAvLw8OnbsCF9fX0yfPv2z43JzcxO5JkuWLMHx48e5uyFKpKSkQE1N7bP3V5mTJ0/i1atXGDVq1Gf39fGx1aejR49CVlaWe66lpYWZM2di5syZVdpeV1cXPXr0wIYNG7Bw4cJaipIQQgghhBBCCCFEVJ0kr+3s7GBubo64uDj4+vqW2y4+Ph4TJ07E8ePH0bp1a5F1jDEsWLAAkydPFrutoqJiuf3yeLwqx1p6gkhpaelyazQzxuDp6YmVK1dWGk9BQQGGDh2K0NBQmJmZISsrCyoqKsjPz69yXJX5+BirchxJSUnw9fVFREQEOnXqhLt378La2rra+7569Sq2bNmC8PBwtGjRAidPnsSiRYu49Y0bN64wOVs6dsYYjhw5gq5du1YrhvKucceOHfHw4UOEhITgwoULmDt3bpnEKFC1c1HVn42S4wCAGzduiJ109P79+7h06RJCQ0OxYMECXL58GZ07d67KoX4SHo+Htm3bIjc3F3/++Sd0dHQAAN988w3U1dWxePHiCrf39vbGsmXL8OHDB/z222/w8fGBmpqaSNL+UzRq1AiNGjWqtF3Lli0/az9VtWXLFowfP/6zv0woLCys8rHVBXV19c/uY/z48fD29saCBQsgI1MnfzoIIYQQQgghhBDSwNVJzWt1dXXcvHkTmZmZmDJlitg22dnZGDJkCJYuXSoyEreEq6sr/P39udGwhYWFiIqKEtuXnZ0dzp49i5cvXwIA/P390bdv30pHXVdEWVmZqykNFE+eGBQUhKSkJADFdYwjIyPFbpuXl4eCggK0b98eALB161Zunba2Nho3bowDBw5wy96+fSt2n6XZ29vj8OHDyMrKAgDs2LGDq+dcVZmZmZCVlUWrVq3AGMO2bdtE1ispKZW7/9LS09OhpKSEpk2boqCgADt27Ci3rbKyMoyMjBAUFASg+AuL0iOmXV1dsWbNGi4xnJ6ejidPnpTpx97eHr///juys7PBGMPOnTvF7i85ORk8Hg8uLi5Yv349GGN48eJFmXNb2bkoT3nXT1FREXZ2dli9ejW3/OXLl0hOTsabN2+Qk5MDBwcHrFy5ElpaWnj48GGV9vc55OXloaamhuXLlyMlJQUnTpzAwYMH8dtvv4nc5SBO48aN0bJlS3Ts2JGrNX7y5EkAxYn/wYMHQ1FREcrKyhg5cqTIiPOYmBjY2dlBSUkJysrKMDEx4V4rgYGB3N0DgYGBWLp0KWJiYsDj8cDj8bha6DweD8ePH+f6vHfvHvr06YNGjRqhadOmmDx5Mt6/f8+t9/LygqurK9avX49WrVqhadOm8PHxQWFhYbnH+ObNG4SEhGDQoEEiy+Pi4tC7d28oKChAV1cXFy5cEIknMTERPB4Phw4dgo2NDRQUFLB//36RYyuxevVqaGhoQElJCRMnTqy01rm4Po4fPy7yZc2SJUvA5/Oxb98+aGlpQUVFBaNGjUJ2djbXxtbWlhtlbWtri+fPn2PWrFnceQaA58+fY9CgQVBTU0OTJk2gp6eH06dPc33069cPaWlp3Ch8QgghhBBCCCGEkNomMRM2bt++HfHx8di1axf4fL7I4+XLl3B3d4eXlxfs7OxgZGQEPp+PkJAQsX3p6+tj3bp1cHJygqGhIa5cuYJdu3Z9Vnzjxo3D4cOHYWxsjN27d8PKygpr167FkCFDYGRkBD09PZFJA0tTVlbG8uXLYW5uDhMTE5FEoYyMDE6cOIGAgAAYGBjAyMgIR44cAQBMnjwZK1eu5CZsLK1///4YP348LC0tYWBggKysLKxatapax2RgYIBRo0ZBT08PZmZmXHK9xJw5c9CvX79KJ2x0cnKCtrY2tLW1uQkeK/Lbb7/hl19+gb6+PubNmwczMzMuQbdx40Y0atQIfD4fhoaG6Nu3LxITE8v04ezsjOHDh6N79+4wNTUtE3uJe/fuoVevXjAyMoKxsTHGjRvHTayop6cHfX19uLi4VHouylPR9du/fz+ePHkCfX19GBgYYOjQoXj37h1evHiBfv36wdDQEPr6+tDX10f//v2rtL/PpaSkBG1tbYwbNw6TJ0/GokWLYGRkVO1+GjVqhIKCAgiFQgwePJhLap4/fx7Pnj2Dm5sb19bd3R1t27ZFREQEbt++jfnz54uUsCjh5uaGOXPmQE9PDykpKUhJSRHpp0ROTg4cHR2hpqaGiIgI/P7777hw4UKZuzpCQ0Px9OlThIaGYu/evQgMDOSS4eJcvXoVjRs3Rrdu3bhlAoEArq6uaNy4MW7evImdO3fixx9/FLv9/PnzMWPGDG4Cz48dPnwYS5YswcqVKxEZGYlWrVrh559/Ljee6nj69CmOHz+OU6dO4dSpU7h06ZLIFyelHT16FG3btsWyZcu48wwAPj4+yM/Px+XLl3Hv3j2sWbNG5A4SOTk58Pl8XLlypUZiJoQQQgghhBBCCKlU6QLYkjihG/n6ZGdnM6FQyBhj7NmzZ0xDQ4MlJSXVc1Rfv5LX919//cUAMAMDA1ZYWFjpdqUn+ysqKmL79u1jANi2bdvY33//zaSlpUWu34MHDxgAduvWLcYYY0pKSiwwMFBs3x9PaljeBIYoNWHjzp07mZqamsjkgX/99ReTkpLiJm319PRkmpqa3ASvjDE2YsQI5ubmVu5xbty4kXXs2FFk2ZkzZ5iMjAxLSUnhlp0/f14knpJJSTdt2lThsVlaWrLp06eLtLGwsKhwwkZxkz4eO3aMlf7VvXjxYta4cWOWlZXFLfv++++ZhYUF9/zjCRs1NTVFJqBljDEDAwO2ZMmScmNhjLEhQ4YwLy+vCtsQQgghhBBCCCGE1BSJGXlNGo7r16+Dz+fDyMgIgwYNwsaNG9GuXbv6DqvBOHLkCBo3boyEhAQkJydXaZuff/4ZioqKaNSoEby9vTFr1ixMmzYNsbGxaNeuncj109XVhaqqKmJjYwEAs2fPxqRJk2Bvb4/Vq1fj6dOnnxV/bGwsjIyM0KRJE25Zr169IBQKER8fzy3T09MTKRXUqlWrCu8gyM3NLVOfPD4+Hu3atROpuW1ubi52e1NT00rjLj3BKwCxk8F+Ci0tLSgpKXHPKztWcb799lssX74cvXr1wuLFi3H37t0ybRo1aoQPHz58dryEEEIIIYQQQgghVUHJa1LnHBwcEBMTg5iYGNy/f/+zJ/0jVZefn4+9e/fi1KlTMDc3x8SJE7nJJSvi7u6O6OhoJCQkICcnBxs2bKjypIZLlizBgwcPMGDAAISEhEBXVxfHjh373EOp1MelSXg8HoRCYbntmzVrhvT09E/eX+lkek2RkpIqc33E1e2u7rGKM2nSJDx79gzjxo3DvXv3YGpqKlKfHwDS0tLQvHnzavVLCCGEEEIIIYQQ8qkoeU1IAyEQCPDu3TuMGjUKdnZ22LNnD27dugV/f/9Kt1VRUUHnzp3Rpk0bkaR1t27d8OLFC7x48YJb9vDhQ2RkZEBXV5db1rVrV8yaNQt///03hg4dioCAALH7kZOTg0AgqDCWbt26ISYmBjk5Odyya9euQUpKCtra2pUeS3mMjY2RmpoqksDW1tbGixcvRCagjIiI+KT+u3Xrhps3b4osu3HjRoXbNG/eHNnZ2SLHGh0d/Un7L62889yuXTtMnToVR48exZw5c8rMFXD//n0YGxt/9v4JIYQQQgghhBBCqoKS14Q0EK9evQJjDHPmzAFQXGpi/fr1mDt3rthJMavC3t4eBgYGcHd3x507d3Dr1i14eHjAxsYGpqamyM3Nha+vL8LCwvD8+XNcu3YNERERIpMilqalpYWEhARER0fj7du3yM/PL9PG3d0dCgoK8PT0xP379xEaGopvvvkG48aNg4aGxicdB1CcvG7WrBmuXbvGLevXrx86deoET09P3L17F9euXYOfnx+A4tHN1TFjxgz8+uuvCAgIwKNHj7B48WI8ePCgwm0sLCzQuHFj/PDDD3j69CmCg4MrnHSyqrS0tHD58mX8888/ePv2LQBg5syZOHfuHBISEnDnzh2EhoaKXKfExET8888/sLe3/+z9E0IIIYQQQgghhFQFJa8JaQCys7ORlpaGZs2aoVGjRtzyKVOmoGfPnlUuH/IxHo+HEydOQE1NDdbW1rC3t0fHjh1x6NAhAIC0tDTevXsHDw8PdO3aFSNHjkT//v2xdOlSsf0NGzYMTk5OsLOzQ/PmzXHgwIEybRo3boxz584hLS0NZmZmGD58OPr27Ytt27ZVO/7SpKWlMX78eOzfv19k2fHjx/H+/XuYmZlh0qRJ+PHHHwGgTH3syri5uWHhwoWYO3cuTExM8Pz5c0ybNq3CbdTV1REUFITTp0/DwMAABw4cwJIlS6p9bB9btmwZEhMT0alTJ64MiEAggI+PD7p16wYnJyd07doVP//8M7fNgQMH4ODgAE1Nzc/ePyGEEEIIIYQQQkhV8FipjFVcXBzGjh2LoKAg6Ojo1GdchJAaRq/vyqWmpkJPTw937twpN0l77do19O7dG0+ePEGnTp3qOML6UVBQgC5duiA4OBi9evWq73AIIYQQQgghhBDSQMjUdwCEECIpWrZsiT179iApKYlLXh87dgyKioro0qULnjx5ghkzZqBXr14NJnENAElJSfjhhx8ocU0IIYQQQgghhJA6RclrQggpxdXVVeR5dnY25s2bh6SkJDRr1gz29vb43//+Vz/B1ZPOnTujc+fO9R0GIYQQQgghhBBCGhhKXhNCSAU8PDzg4eFR32EQQgghhBBCCCGENDg0YSMhhBBCCCGEEEIIIYQQiUPJa0IIIYQQQgghhBBCCCESh5LXhBBCCCGEEEIIIYQQQiQOJa8JIYQQQgghhBBCCCGESBxKXhNCCCGEEEIIIYQQQgiROJS8JoQQQgghhBBCCCGEECJxKHlNCCGEEEIIIYQQQgghROJQ8poQQgghhBBCCCGEEEKIxKHkNSGEEEIIIYQQQgghhBCJIyNuYUJCQl3HQQipZfS6JoQQQgghhBBCCCFfEpHktaqqKhQUFLBw4cL6iocQUosUFBSgqqpa32EQQgghhBBCCCGEEFIpHmOMlV6QmpqKjIyMegqHEFKbVFVV0bJly/oOgxBCCCGEEEIIIYSQSpVJXhNCCCGEEEIIIYQQQggh9Y0mbCSEEEIIIYQQQgghhBAicf4PEG+8+LDblu8AAAAASUVORK5CYII=", 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "import numpy as np\n", + "import matplotlib.pyplot as plt\n", + "from matplotlib import cm\n", + "from mpl_toolkits.axes_grid1 import make_axes_locatable\n", + "\n", + "def plot_2d_energy_surface(grid_size=50, save_path=None):\n", + " \"\"\"\n", + " Plot 2D energy surface of the RASP potential.\n", + " Shows energy landscape when one atom is fixed at center and another moves in x-y plane.\n", + " \n", + " Args:\n", + " grid_size (int): Number of points along each axis\n", + " save_path (str, optional): If provided, saves the plot to this path\n", + " \"\"\"\n", + " # Define the potential\n", + " distance_potential = {\n", + " 1: 3.0, # very close - highly repulsive\n", + " 2: 2.0, # repulsive\n", + " 3: -4.0, # attractive (equilibrium)\n", + " 4: -3.0, # weakly attractive\n", + " 5: -2.0, # negligible interaction\n", + " 6: -2.0, # no interaction\n", + " 7: -1.0,\n", + " 8: -1.0,\n", + " 9: -1.0,\n", + " 10: 0.0,\n", + " 11: 0.0,\n", + "\n", + " }\n", + "\n", + " \n", + " def get_energy(dx, dy):\n", + " \"\"\"Calculate energy for given displacements\"\"\"\n", + " # Manhattan distance (converted to grid units)\n", + " dist = abs(dx) + abs(dy)\n", + " binned_dist = min(int(dist), 8)\n", + " return distance_potential.get(binned_dist, 0)\n", + " \n", + " # Create coordinate grid\n", + " x = np.linspace(-5, 5, grid_size)\n", + " y = np.linspace(-5, 5, grid_size)\n", + " X, Y = np.meshgrid(x, y)\n", + " \n", + " # Calculate energy at each point\n", + " Z = np.zeros_like(X)\n", + " for i in range(grid_size):\n", + " for j in range(grid_size):\n", + " Z[i,j] = get_energy(X[i,j], Y[i,j])\n", + "\n", + " total_energy = np.sum(Z)\n", + " Z = Z/total_energy # normalize to total energy\n", + " \n", + " # Create figure\n", + " fig, (ax1, ax2) = plt.subplots(1, 2, figsize=(15, 6))\n", + " \n", + " # Surface plot\n", + " surf = ax1.contour(X, Y, Z, levels=15, cmap='RdYlBu_r')\n", + " im = ax1.imshow(Z, extent=[-5, 5, -5, 5], origin='lower', \n", + " cmap='RdYlBu_r', aspect='equal')\n", + " \n", + " # Add center atom marker\n", + " ax1.plot([0], [0], 'ko', markersize=10, label='Fixed Atom')\n", + " \n", + " # Add colorbar\n", + " divider = make_axes_locatable(ax1)\n", + " cax = divider.append_axes(\"right\", size=\"5%\", pad=0.05)\n", + " plt.colorbar(im, cax=cax, label='Potential Energy')\n", + " \n", + " ax1.set_title('Energy Surface (Top View)')\n", + " ax1.set_xlabel('X Position (grid units)')\n", + " ax1.set_ylabel('Y Position (grid units)')\n", + " ax1.legend()\n", + " \n", + " # 3D surface plot\n", + " ax2 = plt.subplot(122, projection='3d')\n", + " surf = ax2.plot_surface(X, Y, Z, cmap='RdYlBu_r', \n", + " linewidth=0, antialiased=True)\n", + " \n", + " ax2.set_title('Energy Surface (3D View)')\n", + " ax2.set_xlabel('X Position')\n", + " ax2.set_ylabel('Y Position')\n", + " ax2.set_zlabel('Energy')\n", + " \n", + " # Add colorbar\n", + " plt.colorbar(surf, ax=ax2, shrink=0.5, aspect=5, label='Potential Energy')\n", + " \n", + " # Add text description\n", + " text = \"\"\"\n", + " Energy Regions:\n", + " • Red: High energy (repulsive)\n", + " • White: Zero energy (no interaction)\n", + " • Blue: Negative energy (attractive)\n", + " \n", + " Key Features:\n", + " • Strong repulsion near fixed atom\n", + " • Attractive well at equilibrium distance\n", + " • Zero interaction at large distances\n", + " \"\"\"\n", + " plt.figtext(0.02, 0.02, text, fontsize=8, \n", + " bbox=dict(facecolor='white', alpha=0.8))\n", + " \n", + " plt.tight_layout()\n", + " \n", + " if save_path:\n", + " plt.savefig(save_path, dpi=300, bbox_inches='tight')\n", + " \n", + " return fig\n", + "\n", + "def plot_multiple_atoms_energy(n_atoms=5, grid_size=50, save_path=None):\n", + " \"\"\"\n", + " Plot 2D energy surface for multiple fixed atoms.\n", + " \n", + " Args:\n", + " n_atoms (int): Number of fixed atoms to place\n", + " grid_size (int): Number of points along each axis\n", + " save_path (str, optional): If provided, saves the plot to this path\n", + " \"\"\"\n", + " # Define the potential\n", + " distance_potential = {\n", + " 1: 3.0, # very close - highly repulsive\n", + " 2: 2.0, # repulsive\n", + " 3: -4.0, # attractive (equilibrium)\n", + " 4: -3.0, # weakly attractive\n", + " 5: -2.0, # negligible interaction\n", + " 6: -2.0, # no interaction\n", + " 7: -1.0,\n", + " 8: -1.0,\n", + " 9: -1.0,\n", + " 10: 0.0,\n", + " 11: 0.0,\n", + "\n", + " }\n", + "\n", + " \n", + " def get_energy(dx, dy):\n", + " dist = abs(dx) + abs(dy)\n", + " binned_dist = min(int(dist), 8)\n", + " return distance_potential.get(binned_dist, 0)\n", + " \n", + " # Create coordinate grid\n", + " x = np.linspace(-8, 8, grid_size)\n", + " y = np.linspace(-8, 8, grid_size)\n", + " X, Y = np.meshgrid(x, y)\n", + " \n", + " # Generate random positions for fixed atoms\n", + " np.random.seed(42) # for reproducibility\n", + " fixed_positions = []\n", + " for _ in range(n_atoms):\n", + " pos = (np.random.uniform(-6, 6), np.random.uniform(-6, 6))\n", + " fixed_positions.append(pos)\n", + " \n", + " # Calculate total energy at each point\n", + " Z = np.zeros_like(X)\n", + " for i in range(grid_size):\n", + " for j in range(grid_size):\n", + " # Sum up interactions with all fixed atoms\n", + " for fx, fy in fixed_positions:\n", + " dx = X[i,j] - fx\n", + " dy = Y[i,j] - fy\n", + " Z[i,j] += get_energy(dx, dy)\n", + " total_energy = np.sum(Z)\n", + " Z = Z/total_energy # normalize to total energy\n", + " \n", + " # Create figure\n", + " fig, ax = plt.subplots(figsize=(10, 8))\n", + " \n", + " # Plot energy surface\n", + " im = ax.imshow(Z, extent=[-8, 8, -8, 8], origin='lower', \n", + " cmap='RdYlBu_r', aspect='equal')\n", + " \n", + " # Add contour lines\n", + " contours = ax.contour(X, Y, Z, levels=10, colors='k', alpha=0.3)\n", + " ax.clabel(contours, inline=True, fontsize=8)\n", + " \n", + " # Plot fixed atoms\n", + " for fx, fy in fixed_positions:\n", + " ax.plot(fx, fy, 'ko', markersize=8)\n", + " \n", + " # Add colorbar\n", + " plt.colorbar(im, label='Total Potential Energy')\n", + " \n", + " ax.set_title(f'Energy Surface for {n_atoms} Fixed Atoms')\n", + " ax.set_xlabel('X Position (grid units)')\n", + " ax.set_ylabel('Y Position (grid units)')\n", + " \n", + " # Add description\n", + " text = \"\"\"\n", + " Energy Landscape Features:\n", + " • Black dots: Fixed atoms\n", + " • Red regions: High energy (repulsive)\n", + " • Blue regions: Low energy (attractive)\n", + " • White regions: Zero energy\n", + " • Contour lines show equal-energy surfaces\n", + " \"\"\"\n", + " plt.figtext(0.02, 0.02, text, fontsize=8, \n", + " bbox=dict(facecolor='white', alpha=0.8))\n", + " \n", + " plt.tight_layout()\n", + " \n", + " if save_path:\n", + " plt.savefig(save_path, dpi=300, bbox_inches='tight')\n", + " \n", + " return fig\n", + "\n", + "# Example usage:\n", + "fig1 = plot_2d_energy_surface(grid_size=50)\n", + "fig2 = plot_multiple_atoms_energy(n_atoms=5, grid_size=50)\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "Processing subset: gvrh-test-filtered\n", + "Loaded dataset with 1528 entries\n", + "Processing entry 1 of subset gvrh-test-filtered\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[0. 0.]\n", + "[0. 0.]\n", + "Processing entry 2 of subset gvrh-test-filtered\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "0.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "-4.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-2.0\n", + "0.0\n", 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subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[0. 1. 1. 1. 1.]\n", + "[0.8 0.8 0.8 0.8 0.8]\n", + "Processing entry 3386 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-2.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "-2.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "-1.0\n", + "-2.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "-1.0\n", + "-3.0\n", + "0.0\n", + "-1.0\n", + "-1.0\n", + "0.0\n", + "[1. 1. 1. 1. 1.]\n", + "[1. 1. 1. 1. 1.]\n", + "Processing entry 3387 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + 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subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-2.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-2.0\n", + "0.0\n", + "-2.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[1. 1. 1. 1. 1.]\n", + "[1. 1. 1. 1. 1.]\n", + "Processing entry 3391 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[1. 0. 1. 1. 1.]\n", + "[0.8 0.8 0.8 0.8 0.8]\n", + "Processing entry 3392 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-1.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-2.0\n", + "-3.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + 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subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[0. 1. 1. 1. 1.]\n", + "[0.8 0.8 0.8 0.8 0.8]\n", + "Processing entry 3396 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[0. 1. 1. 1. 1.]\n", + "[0.8 0.8 0.8 0.8 0.8]\n", + "Processing entry 3397 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + 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subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[0. 1. 1. 1. 1.]\n", + "[0.8 0.8 0.8 0.8 0.8]\n", + "Processing entry 3401 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-3.0\n", + "-4.0\n", + "0.0\n", + "0.0\n", + "-1.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-1.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-1.0\n", + "-4.0\n", + "0.0\n", + "0.0\n", + "-1.0\n", + "0.0\n", + "[1. 1. 1. 1. 1.]\n", + "[1. 1. 1. 1. 1.]\n", + "Processing entry 3402 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + 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subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-2.0\n", + "-3.0\n", + "-3.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[1. 1. 1. 1. 1.]\n", + "[1. 1. 1. 1. 1.]\n", + "Processing entry 3781 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[0. 1. 1. 1. 1.]\n", + "[0.8 0.8 0.8 0.8 0.8]\n", + "Processing entry 3782 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[1. 0. 1. 1. 1.]\n", + "[0.8 0.8 0.8 0.8 0.8]\n", + "Processing entry 3783 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "-1.0\n", + "-2.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "-1.0\n", + "-2.0\n", + "0.0\n", + "-1.0\n", + "-1.0\n", + "0.0\n", + "0.0\n", + "-1.0\n", + "-2.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "0.0\n", + "-1.0\n", + "0.0\n", + "0.0\n", + "[1. 1. 1. 1. 1.]\n", + "[1. 1. 1. 1. 1.]\n", + "Processing entry 3784 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-2.0\n", + "-3.0\n", + "-2.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "-1.0\n", + "-2.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "-1.0\n", + "0.0\n", + "-3.0\n", + "-1.0\n", + "-1.0\n", + "0.0\n", + "[1. 1. 1. 1. 1.]\n", + "[1. 1. 1. 1. 1.]\n", + "Processing entry 3785 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[0. 1. 1. 1. 1.]\n", + "[0.8 0.8 0.8 0.8 0.8]\n", + "Processing entry 3786 of subset perovskites-test-filtered\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "-3.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[1. 0. 1. 1. 1.]\n", + "[0.8 0.8 0.8 0.8 0.8]\n", + "Finished processing perovskites-test-filtered!\n", + "Results saved to processed_data/perovskites-test-filtered_processed.json\n", + "Total processed entries: 3786\n", + "\n", + "Processing subset: dielectric-test-filtered\n", + "Error loading dataset dielectric-test-filtered: BuilderConfig 'dielectric-test-filtered' not found. Available: ['bandgap-test-filtered', 'bandgap-test-matbench', 'bandgap-train-filtered', 'bandgap-train-matbench', 'form_energy-test-filtered', 'form_energy-test-matbench', 'form_energy-train-filtered', 'form_energy-train-matbench', 'gvrh-test-filtered', 'gvrh-test-matbench', 'gvrh-train-filtered', 'gvrh-train-matbench', 'is-metal-test-classification', 'is-metal-test-filtered', 'is-metal-train-classification', 'is-metal-train-filtered', 'jdft2d-test-matbench', 'jdft2d-train-matbench', 'kvrh-test-filtered', 'kvrh-test-matbench', 'kvrh-train-filtered', 'kvrh-train-matbench', 'perovskites-test-filtered', 'perovskites-test-matbench', 'perovskites-train-filtered', 'perovskites-train-matbench', 'phonons-test-matbench', 'phonons-train-matbench', 'pretrain100k', 'pretrain2m', 'pretrain300k', 'pretrain30k']\n" + ] + } + ], + "source": [ + "import signal\n", + "import json\n", + "from typing import List, Dict\n", + "from datasets import load_dataset # Assumes datasets library from Hugging Face\n", + "from pymatgen.core import Structure # Assumes pymatgen is installed\n", + "\n", + "\n", + "class TimeoutException(Exception):\n", + " \"\"\"Custom exception class for timeouts.\"\"\"\n", + " pass\n", + "\n", + "\n", + "def timeout_handler(signum, frame):\n", + " \"\"\"Custom signal handler for timeouts.\"\"\"\n", + " raise TimeoutException\n", + "\n", + "\n", + "# Set up the signal handler for timeouts\n", + "signal.signal(signal.SIGALRM, timeout_handler)\n", + "\n", + "\n", + "def process_entry_test(entry: dict, timeout: int, alphas=None) -> dict:\n", + " \"\"\"Process an entry for test dataset with a timeout.\"\"\"\n", + " try:\n", + " signal.alarm(timeout) # Start the timer\n", + " \n", + " # Get the structure from CIF representation\n", + " structure = Structure.from_str(str(entry[\"cif_p1\"]), \"cif\")\n", + " \n", + " # Create output dictionary with existing representations\n", + " output = {\n", + " \"mbid\": entry[\"mbid\"],\n", + " \"zmatrix\": entry[\"zmatrix\"],\n", + " \"atoms_params\": entry[\"atoms_params\"],\n", + " \"local_env\": entry[\"local_env\"],\n", + " \"cif_p1\": entry[\"cif_p1\"],\n", + " \"composition\": entry[\"composition\"],\n", + " \"crystal_llm_rep\": entry[\"crystal_llm_rep\"]\n", + " }\n", + " \n", + " # Calculate energies (dummy values used here for illustration)\n", + " # Replace `linearpotential.get_potential` with actual energy calculation if needed\n", + " composition_energy, geometry_energy = linearpotential.get_potential(structure)\n", + " output[\"composition_energy\"] = composition_energy\n", + " output[\"geometry_energy\"] = geometry_energy\n", + " \n", + " signal.alarm(0) # Reset the timer\n", + " return output\n", + " except TimeoutException:\n", + " print(\"Timeout error processing a row\")\n", + " return None\n", + " except Exception as e:\n", + " print(f\"Error processing a row: {e}\")\n", + " print(entry[\"cif_p1\"])\n", + " return None\n", + "\n", + "\n", + "def process_dataset(\n", + " data_repository: str = 'n0w0f/MatText',\n", + " subsets: List[str] = None,\n", + " output_dir: str = \"processed_data\",\n", + " timeout: int = 600,\n", + " test_sample_size: int = None,\n", + " alphas: List[float] = None,\n", + "):\n", + " \"\"\"Process datasets from Hugging Face for different subsets.\"\"\"\n", + " if subsets is None:\n", + " subsets = [\n", + " \"gvrh-test-filtered\",\n", + " \"perovskites-test-filtered\",\n", + " \"dielectric-test-filtered\"\n", + " ]\n", + " \n", + " for subset in subsets:\n", + " print(f\"\\nProcessing subset: {subset}\")\n", + " \n", + " # Load dataset from Hugging Face\n", + " try:\n", + " dataset = load_dataset(data_repository, subset)['fold_0']\n", + " print(f\"Loaded dataset with {len(dataset)} entries\")\n", + " if test_sample_size:\n", + " dataset = dataset.select(range(min(test_sample_size, len(dataset))))\n", + " except Exception as e:\n", + " print(f\"Error loading dataset {subset}: {e}\")\n", + " continue\n", + "\n", + " # Convert dataset to list of dictionaries with all representations\n", + " data = [{\n", + " \"mbid\": item[\"mbid\"],\n", + " \"cif_p1\": item[\"cif_p1\"],\n", + " \"zmatrix\": item[\"zmatrix\"],\n", + " \"atoms_params\": item.get(\"atoms_params\", {}),\n", + " \"local_env\": item[\"local_env\"],\n", + " \"composition\": item[\"composition\"],\n", + " \"crystal_llm_rep\": item[\"crystal_text_llm\"]\n", + " } for item in dataset]\n", + "\n", + " processed_entries = []\n", + "\n", + " for i, entry in enumerate(data, start=1):\n", + " print(f\"Processing entry {i} of subset {subset}\")\n", + " result = process_entry_test(entry, timeout, alphas)\n", + " if result is not None:\n", + " processed_entries.append(result)\n", + "\n", + " # Save final results for this subset\n", + " output_file = f\"{output_dir}/{subset}_processed.json\"\n", + " with open(output_file, \"w\") as f:\n", + " json.dump(processed_entries, f)\n", + "\n", + " print(f\"Finished processing {subset}!\")\n", + " print(f\"Results saved to {output_file}\")\n", + " print(f\"Total processed entries: {len(processed_entries)}\")\n", + "\n", + "\n", + "# Run the dataset processing\n", + "process_dataset()\n" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np \n", + "def rasp_geometric_potential(\n", + " x_coords: np.ndarray, y_coords: np.ndarray, z_coords: np.ndarray\n", + ") -> float:\n", + " \"\"\"\n", + " RASP-compatible geometric potential using only attention-like operations.\n", + " Robust version that handles array indexing safely.\n", + " \"\"\"\n", + "\n", + " def kqv(\n", + " k: np.ndarray, q: np.ndarray, v: np.ndarray, pred\n", + " ) -> np.ndarray:\n", + " \"\"\"\n", + " Simulates attention-like mechanism with safe indexing.\n", + " Now passes indices instead of values to pred function.\n", + " \"\"\"\n", + " s = len(k)\n", + " A = np.zeros((s, s), dtype=bool)\n", + "\n", + " # Pass indices to pred instead of values\n", + " for i in range(s):\n", + " for j in range(s):\n", + " A[i, j] = pred(j, i) # passing indices instead of values\n", + "\n", + " #return np.dot(A, v)\n", + " out = np.dot(A, v)\n", + " norm = np.dot(A, np.ones(len(A)))\n", + " return np.divide(out, norm, out=np.zeros_like(v), where=(norm != 0))\n", + "\n", + " def get_pair_energy(idx1: int, idx2: int) -> float:\n", + " \"\"\"\n", + " Compute pairwise energy using array indices instead of direct values.\n", + " \"\"\"\n", + " distance_potential = {\n", + " 1: 3.0, # very close - highly repulsive\n", + " 2: 2.0, # repulsive\n", + " 3: -4.0, # attractive (equilibrium)\n", + " 4: -3.0, # weakly attractive\n", + " 5: -2.0, # negligible interaction\n", + " 6: -2.0, # no interaction\n", + " 7: -1.0,\n", + " 8: 0.0,\n", + " 9: 0.0,\n", + " 10: 0.0,\n", + " 11: 0.0,\n", + "\n", + " }\n", + "\n", + " # Safely compute distances using indices\n", + " dx = abs(x_coords[idx1] - x_coords[idx2])\n", + " dy = abs(y_coords[idx1] - y_coords[idx2])\n", + " dz = abs(z_coords[idx1] - z_coords[idx2])\n", + "\n", + " dist = dx + dy + dz\n", + " #print(dist)\n", + " pe = distance_potential.get(min(dist, 8), 0.0)\n", + " print(pe)\n", + " return pe\n", + "\n", + " # Ensure inputs are numpy arrays and properly shaped\n", + " x_coords = np.asarray(x_coords, dtype=np.int32)\n", + " y_coords = np.asarray(y_coords, dtype=np.int32)\n", + " z_coords = np.asarray(z_coords, dtype=np.int32)\n", + "\n", + " if len(x_coords) == 0:\n", + " print(\"I am here\")\n", + " return 0.0\n", + "\n", + " # First attention operation - compute pairwise energies\n", + " # Now passing indices to get_pair_energy through the pred function\n", + " energies = kqv(\n", + " k=np.arange(len(x_coords)), # use indices instead of coordinates\n", + " q=np.arange(len(x_coords)),\n", + " v=np.ones(len(x_coords), dtype=float),\n", + " pred=lambda idx_k, idx_q: get_pair_energy(idx_k, idx_q) # clip between -10 and 10,\n", + " )\n", + "\n", + "\n", + "\n", + " print(energies)\n", + " if len(energies) == 0:\n", + " return 0.0\n", + " total_energy = kqv(\n", + " k=np.arange(len(x_coords)),\n", + " q=np.ones(len(x_coords)), # Query all positions\n", + " v=energies,\n", + " pred=lambda k, q: True, # Include all interactions\n", + " )\n", + " print(total_energy)\n", + "\n", + " return float(total_energy[0])\n", + "\n", + "\n", + "\n", + "def to_int_coords(coords: np.ndarray) -> np.ndarray:\n", + " \"\"\"Safely convert coordinates to integer representation.\"\"\"\n", + " return np.clip((coords * 9).astype(np.int32), -127, 127)\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [], + "source": [ + "index = 2\n", + "s =dataset['fold_0']['cif_p1'][index]\n", + "structure = Structure.from_str(str(s), \"cif\")" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-2.0\n", + "-3.0\n", + "-2.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "-3.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "0.0\n", + "[0. 1. 1. 1. 0. 1. 1. 1.]\n", + "[0.75 0.75 0.75 0.75 0.75 0.75 0.75 0.75]\n" + ] + } + ], + "source": [ + "fractional_coords = structure.frac_coords\n", + "x_coords = to_int_coords(fractional_coords[:, 0])\n", + "y_coords = to_int_coords(fractional_coords[:, 1])\n", + "z_coords = to_int_coords(fractional_coords[:, 2])\n", + "\n", + "e = rasp_geometric_potential(x_coords, y_coords, z_coords)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "0.75" + ] + }, + "execution_count": 10, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "e" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "mattext", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "undefined.undefined.undefined" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/notebooks/linear_potential_dev.ipynb b/notebooks/linear_potential_dev.ipynb index 5e72c02..44f6858 100644 --- a/notebooks/linear_potential_dev.ipynb +++ b/notebooks/linear_potential_dev.ipynb @@ -9,19 +9,15 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": 2, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "2024-05-20 23:58:42.800223: E external/local_xla/xla/stream_executor/cuda/cuda_dnn.cc:9261] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", - "2024-05-20 23:58:42.800488: E external/local_xla/xla/stream_executor/cuda/cuda_fft.cc:607] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", - "2024-05-20 23:58:42.859254: E external/local_xla/xla/stream_executor/cuda/cuda_blas.cc:1515] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", - "2024-05-20 23:58:42.982906: I tensorflow/core/platform/cpu_feature_guard.cc:182] This TensorFlow binary is optimized to use available CPU instructions in performance-critical operations.\n", - "To enable the following instructions: AVX2 FMA, in other operations, rebuild TensorFlow with the appropriate compiler flags.\n", - "2024-05-20 23:58:44.352901: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" + "/Users/n0w0f/miniconda3/envs/mattext/lib/python3.9/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n", + " from .autonotebook import tqdm as notebook_tqdm\n" ] } ], @@ -1419,7 +1415,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 22, "metadata": {}, "outputs": [], "source": [ @@ -1428,15 +1424,1043 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 23, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Generating train split: 1528 examples [00:00, 80817.35 examples/s]\n" + ] + } + ], "source": [ "#path= \"/work/so87pot/material_db/qmof_text/qmof_filtered_text.json\"\n", - "path=\"/work/so87pot/material_db/lp/test_matbench_dielectric_0.json\"\n", + "path=\"/Users/n0w0f/git/MatText/notebooks/processed_data/gvrh-test-filtered_processed.json\"\n", "ds = load_dataset(\"json\", data_files=path,split=\"train\")" ] }, + { + "cell_type": "code", + "execution_count": 24, + "metadata": {}, + "outputs": [ + { + 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+ " 132,\n", + " 12,\n", + " 12,\n", + " 90,\n", + " 380,\n", + " 30,\n", + " 132,\n", + " 132,\n", + " 2,\n", + " 72,\n", + " 380,\n", + " 56,\n", + " 90,\n", + " 42,\n", + " 56,\n", + " 90,\n", + " 56,\n", + " 20,\n", + " ...]" + ] + }, + "execution_count": 24, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "ds['geometry_energy']" + ] + }, { "cell_type": "code", "execution_count": null, @@ -4582,22 +5606,53 @@ }, { "cell_type": "code", - "execution_count": 37, + "execution_count": 27, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Generating train split: 1528 examples [00:00, 46080.98 examples/s]\n" + ] + } + ], "source": [ - "path=\"/work/so87pot/material_db/lp_dataset/train_matbench_log_gvrh_0.json\"\n", + "path=\"/Users/n0w0f/git/MatText/notebooks/processed_data/gvrh-test-filtered_processed.json\"\n", "dataset = load_dataset(\"json\", data_files=path,split=\"train\")" ] }, { "cell_type": "code", - "execution_count": 40, + "execution_count": 28, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Dataset({\n", + " features: ['mbid', 'zmatrix', 'atoms_params', 'local_env', 'cif_p1', 'composition', 'crystal_llm_rep', 'composition_energy', 'geometry_energy'],\n", + " num_rows: 1528\n", + "})" + ] + }, + "execution_count": 28, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "ds" + ] + }, + { + "cell_type": "code", + "execution_count": 29, "metadata": {}, "outputs": [ { "data": { - "image/png": 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", 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" ] @@ -4616,14 +5671,14 @@ } ], "source": [ - "new_dataset_dict['geometry_energy_normalized'],dataset['geometry_energy']\n", + "#new_dataset_dict['geometry_energy_normalized'],dataset['geometry_energy']\n", "import matplotlib.pyplot as plt\n", "\n", "# Plotting the first distribution\n", - "plt.hist(dataset['composition_energy'], bins=50, alpha=0.5, label='Composition Energy')\n", + "plt.hist(ds['composition_energy'], bins=50, alpha=0.5, label='Composition Energy')\n", "\n", "# Plotting the second distribution\n", - "plt.hist(dataset['geometry_energy'], bins=50, alpha=0.5, label='Geometry Energy')\n", + "plt.hist(ds['geometry_energy'], bins=50, alpha=0.5, label='Geometry Energy')\n", "\n", "# Adding labels and title\n", "plt.xlabel('Energy')\n", @@ -4638,6 +5693,1026 @@ "plt.savefig(\"composition_geometry_energy.png\")" ] }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "[0,\n", + " 0,\n", + " 0,\n", + " 0,\n", 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+ " 0,\n", + " ...]" + ] + }, + "execution_count": 21, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "ds['geometry_energy']" + ] + }, { "cell_type": "code", "execution_count": null, @@ -4648,7 +6723,7 @@ ], "metadata": { "kernelspec": { - "display_name": "Python 3 (ipykernel)", + "display_name": "mattext", "language": "python", "name": "python3" }, @@ -4662,7 +6737,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.9.18" + "version": "3.9.19" } }, "nbformat": 4, diff --git a/notebooks/processed_data/gvrh-test-filtered_processed.json b/notebooks/processed_data/gvrh-test-filtered_processed.json new file mode 100644 index 0000000..7eabc20 --- /dev/null +++ b/notebooks/processed_data/gvrh-test-filtered_processed.json @@ -0,0 +1 @@ +[{"mbid": "mb-log-gvrh-00006", "zmatrix": "Ti\nAl 1 2.8", "atoms_params": {}, "local_env": "P4/mmm\nAl (1a) 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"composition_energy": 0.522, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00010", "zmatrix": "Mg\nMg 1 3.3\nS 2 3.3 1 120\nS 2 3.3 1 60 3 -50\nO 3 1.5 2 32 4 -116\nO 4 1.5 3 70 5 -180\nO 4 1.5 1 32 2 -21\nO 3 1.5 5 108 6 -59\nO 3 1.5 5 109 8 -118\nO 4 1.5 7 109 6 118\nO 4 1.5 7 109 6 -118\nO 3 1.5 5 109 8 118", "atoms_params": {}, "local_env": "Cmcm\nMg (2a) [O][Mg][O].[O].[O].[O].[O]\nS (2c) [O]S(=O)(=O)[O]\nO (4f) [Mg]O[S]\nO (4g) O=S", "cif_p1": "data_MgSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 6.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSO4\n_chemical_formula_sum 'Mg2 S2 O8'\n_cell_volume 138.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg8 1 0.0 0.0 0.0 1.0\n Mg Mg9 1 0.0 0.0 0.5 1.0\n S S10 1 0.35 0.65 0.75 1.0\n S S11 1 0.65 0.35 0.25 1.0\n O O0 1 0.22 0.31 0.75 1.0\n O O1 1 0.78 0.69 0.25 1.0\n O O2 1 0.31 0.22 0.25 1.0\n O O3 1 0.69 0.78 0.75 1.0\n O O4 1 0.25 0.75 0.93 1.0\n O O5 1 0.75 0.25 0.43 1.0\n O O6 1 0.75 0.25 0.07 1.0\n O O7 1 0.25 0.75 0.57 1.0\n", "composition": "Mg2O8S2", "crystal_llm_rep": "4.8 4.8 6.6\n90 90 113\nMg\n0.00 0.00 0.00\nMg\n0.00 0.00 0.50\nS\n0.35 0.65 0.75\nS\n0.65 0.35 0.25\nO\n0.22 0.31 0.75\nO\n0.78 0.69 0.25\nO\n0.31 0.22 0.25\nO\n0.69 0.78 0.75\nO\n0.25 0.75 0.93\nO\n0.75 0.25 0.43\nO\n0.75 0.25 0.07\nO\n0.25 0.75 0.57", "composition_energy": 1.2500000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00040", "zmatrix": "Cu\nCu 1 3.6\nB 2 3.6 1 63\nB 3 3.6 1 59 2 76\nSe 3 2.1 2 89 4 -95\nSe 3 2.1 4 31 2 -34\nSe 4 2.1 6 110 1 -56\nSe 2 2.4 7 56 6 147", "atoms_params": {}, "local_env": "I-42d\nCu (2a) [Se][Cu]([Se])([Se])[Se]\nB (2b) [Se][B]([Se])([Se])[Se]\nSe (4d) [B][Se][B].[Cu].[Cu]", "cif_p1": "data_CuBSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 6.15\n_cell_angle_alpha 115.69\n_cell_angle_beta 115.69\n_cell_angle_gamma 89.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBSe2\n_chemical_formula_sum 'Cu2 B2 Se4'\n_cell_volume 137.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n B B2 1 0.5 0.5 0.0 1.0\n B B3 1 0.75 0.25 0.5 1.0\n Se Se4 1 0.83 0.87 0.25 1.0\n Se Se5 1 0.42 0.38 0.25 1.0\n Se Se6 1 0.63 0.17 0.75 1.0\n Se Se7 1 0.12 0.58 0.75 1.0\n", "composition": "B2Cu2Se4", "crystal_llm_rep": "5.3 5.3 6.2\n115 115 89\nCu\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nB\n0.50 0.50 0.00\nB\n0.75 0.25 0.50\nSe\n0.83 0.87 0.25\nSe\n0.42 0.38 0.25\nSe\n0.63 0.17 0.75\nSe\n0.12 0.58 0.75", "composition_energy": 1.5339999999999998, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-00047", "zmatrix": "Er\nEr 1 4.4\nEr 1 3.7 2 88\nEr 2 3.7 3 51 1 180\nF 4 2.3 3 19 2 114\nF 1 2.3 3 37 5 -45\nF 4 2.3 2 37 5 -147\nF 1 2.3 6 126 3 -42\nF 2 2.2 6 31 7 -40\nF 8 2.9 2 53 1 -161\nF 6 2.8 5 62 9 -82\nF 3 2.2 6 75 5 -82\nF 4 2.3 5 67 11 23\nF 1 2.3 3 37 6 -134\nF 4 2.3 2 37 7 -134\nF 1 2.3 2 19 8 -17", "atoms_params": {}, "local_env": "Pnma\nEr (4c) F[Er](F)(F)(F)(F)F.[F].[F]\nF (4c) F[Er](F)(F)(F)F.F[Er](F)(F)F.[F].[F]\nF (8d) F[Er](F)(F)F.F[Er](F)F.F[Er]F.[F]", "cif_p1": "data_ErF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 6.13\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErF3\n_chemical_formula_sum 'Er4 F12'\n_cell_volume 199.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er12 1 0.96 0.64 0.75 1.0\n Er Er13 1 0.46 0.86 0.25 1.0\n Er Er14 1 0.54 0.14 0.75 1.0\n Er Er15 1 0.04 0.36 0.25 1.0\n F F0 1 0.35 0.16 0.44 1.0\n F F1 1 0.85 0.34 0.56 1.0\n F F2 1 0.15 0.66 0.06 1.0\n F F3 1 0.65 0.84 0.94 1.0\n F F4 1 0.63 0.54 0.25 1.0\n F F5 1 0.13 0.96 0.75 1.0\n F F6 1 0.87 0.04 0.25 1.0\n F F7 1 0.37 0.46 0.75 1.0\n F F8 1 0.35 0.16 0.06 1.0\n F F9 1 0.85 0.34 0.94 1.0\n F F10 1 0.15 0.66 0.44 1.0\n F F11 1 0.65 0.84 0.56 1.0\n", "composition": "Er4F12", "crystal_llm_rep": "4.7 6.1 6.9\n90 90 90\nEr\n0.96 0.64 0.75\nEr\n0.46 0.86 0.25\nEr\n0.54 0.14 0.75\nEr\n0.04 0.36 0.25\nF\n0.35 0.16 0.44\nF\n0.85 0.34 0.56\nF\n0.15 0.66 0.06\nF\n0.65 0.84 0.94\nF\n0.63 0.54 0.25\nF\n0.13 0.96 0.75\nF\n0.87 0.04 0.25\nF\n0.37 0.46 0.75\nF\n0.35 0.16 0.06\nF\n0.85 0.34 0.94\nF\n0.15 0.66 0.44\nF\n0.65 0.84 0.56", "composition_energy": 0.628, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00049", "zmatrix": "Li\nLi 1 3.0\nLi 1 3.0 2 180\nLi 2 3.0 1 121 3 0\nPd 2 3.0 1 60 4 0\nPd 3 3.0 1 60 5 0\nO 1 2.1 2 90 3 -169\nO 5 2.0 2 45 1 -58\nO 6 2.0 3 45 1 58\nO 3 2.1 1 47 7 85\nO 2 2.1 1 47 7 -85\nO 6 2.0 5 43 1 54", "atoms_params": {}, "local_env": "C2/m\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nPd (2g) [O][Pd]([O])([O])([O])([O])[O]\nLi (2h) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Pd]O[Pd].[Li][Li].[Li].[Li]\nO (4j) [Li][Pd]O[Pd].[Li][Li].[Li]", "cif_p1": "data_Li2PdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 5.2\n_cell_length_c 5.14\n_cell_angle_alpha 80.5\n_cell_angle_beta 99.5\n_cell_angle_gamma 59.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2PdO3\n_chemical_formula_sum 'Li4 Pd2 O6'\n_cell_volume 113.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Li Li1 1 0.17 0.17 0.5 1.0\n Li Li2 1 0.83 0.83 0.5 1.0\n Li Li3 1 0.0 0.0 0.0 1.0\n Pd Pd4 1 0.33 0.33 0.0 1.0\n Pd Pd5 1 0.67 0.67 0.0 1.0\n O O6 1 0.27 0.73 0.76 1.0\n O O7 1 0.08 0.58 0.23 1.0\n O O8 1 0.42 0.92 0.23 1.0\n O O9 1 0.92 0.42 0.77 1.0\n O O10 1 0.58 0.08 0.77 1.0\n O O11 1 0.73 0.27 0.24 1.0\n", "composition": "Li4O6Pd2", "crystal_llm_rep": "5.2 5.2 5.1\n80 99 59\nLi\n0.50 0.50 0.50\nLi\n0.17 0.17 0.50\nLi\n0.83 0.83 0.50\nLi\n0.00 0.00 0.00\nPd\n0.33 0.33 0.00\nPd\n0.67 0.67 0.00\nO\n0.27 0.73 0.76\nO\n0.08 0.58 0.23\nO\n0.42 0.92 0.23\nO\n0.92 0.42 0.77\nO\n0.58 0.08 0.77\nO\n0.73 0.27 0.24", "composition_energy": 0.556, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00052", "zmatrix": "Rb\nLu 1 9.8\nO 2 5.4 1 180\nO 1 4.4 2 0 3 90", "atoms_params": {}, "local_env": "R-3m\nRb (1a) [Rb]O[Rb].[Rb]O[Rb].[O][Rb].[O][Rb].[O][Rb].[O]\nLu (1b) [O][Lu]([O])([O])([O])([O])[O]\nO (2c) [Lu]O[Lu].[Rb][Rb].[Rb].[Lu]", "cif_p1": "data_RbLuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.82\n_cell_length_b 6.82\n_cell_length_c 6.82\n_cell_angle_alpha 29.03\n_cell_angle_beta 29.03\n_cell_angle_gamma 29.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbLuO2\n_chemical_formula_sum 'Rb1 Lu1 O2'\n_cell_volume 66.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb2 1 0.0 0.0 0.0 1.0\n Lu Lu3 1 0.5 0.5 0.5 1.0\n O O0 1 0.78 0.78 0.78 1.0\n O O1 1 0.22 0.22 0.22 1.0\n", "composition": "LuO2Rb", "crystal_llm_rep": "6.8 6.8 6.8\n29 29 29\nRb\n0.00 0.00 0.00\nLu\n0.50 0.50 0.50\nO\n0.78 0.78 0.78\nO\n0.22 0.22 0.22", "composition_energy": 0.201, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-00057", "zmatrix": "Nb\nNb 1 5.9\nAs 1 2.7 2 44\nAs 2 2.7 3 69 1 0\nAs 2 2.8 3 52 4 96\nAs 1 2.8 4 52 3 -96", "atoms_params": {}, "local_env": "C2/m\nAs (2i) [As]1[As][Nb]2345[As][Nb]675[As][Nb@@]51[As][As][Nb]184[As]2[Nb]71([As]5)([As]36)[As]8\nAs (2i) [As][As]1[Nb]2[Nb]1[As][Nb][As]2\nNb (2i) [As][Nb]12[As][Nb]([As]1)([As]2)([As])([As])[As].[As]", "cif_p1": "data_NbAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 5.03\n_cell_length_c 7.13\n_cell_angle_alpha 78.79\n_cell_angle_beta 76.14\n_cell_angle_gamma 70.12\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAs2\n_chemical_formula_sum 'Nb2 As4'\n_cell_volume 110.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.16 0.88 0.8 1.0\n Nb Nb5 1 0.84 0.12 0.2 1.0\n As As0 1 0.86 0.75 0.53 1.0\n As As1 1 0.14 0.25 0.47 1.0\n As As2 1 0.59 0.7 0.11 1.0\n As As3 1 0.41 0.3 0.89 1.0\n", "composition": "As4Nb2", "crystal_llm_rep": "3.4 5.0 7.1\n78 76 70\nNb\n0.16 0.88 0.80\nNb\n0.84 0.12 0.20\nAs\n0.86 0.75 0.53\nAs\n0.14 0.25 0.47\nAs\n0.59 0.70 0.11\nAs\n0.41 0.30 0.89", "composition_energy": 1.3539999999999999, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-00071", "zmatrix": "Ag\nAg 1 9.0\nAg 1 4.3 2 14\nAg 3 3.0 1 83 2 -171\nS 3 2.4 2 22 4 -108\nS 4 2.4 3 53 1 -24", "atoms_params": {}, "local_env": "P2_1\nAg (2a) [Ag]1[S]2[Ag]341([Ag]2)[Ag][S]4[Ag]3\nAg (2a) [Ag][S@@]1[Ag][Ag]231([S])[Ag][S@@]3[Ag]2\nS (2a) [Ag][S]123[Ag]4[Ag]2[Ag]1[Ag]34", "cif_p1": "data_Ag2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 5.9\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2S\n_chemical_formula_sum 'Ag4 S2'\n_cell_volume 146.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag2 1 0.91 0.45 0.01 1.0\n Ag Ag3 1 0.09 0.95 0.99 1.0\n Ag Ag4 1 0.47 0.52 0.49 1.0\n Ag Ag5 1 0.53 0.02 0.51 1.0\n S S0 1 0.51 0.77 0.8 1.0\n S S1 1 0.49 0.27 0.2 1.0\n", "composition": "Ag4S2", "crystal_llm_rep": "4.3 5.9 6.4\n90 116 90\nAg\n0.91 0.45 0.01\nAg\n0.09 0.95 0.99\nAg\n0.47 0.52 0.49\nAg\n0.53 0.02 0.51\nS\n0.51 0.77 0.80\nS\n0.49 0.27 0.20", "composition_energy": 0.6920000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00077", "zmatrix": "Sr\nSr 1 4.5\nZn 1 3.4 2 48\nZn 1 3.4 3 100 2 139\nSi 3 2.5 1 68 2 -69\nSi 4 2.5 1 68 3 70", "atoms_params": {}, "local_env": "P6_3/mmc\nSr (2a) [Zn]1=[Si][Zn]=[Si][Zn]=[Si]1.[Sr][Si]1=[Zn][Si]=[Zn][Si]=[Zn]1\nZn (2c) [Sr][Si]1([Sr])([Sr])[Sr][Si@]23[Zn]1[Si]([Sr]2)[Sr]3\nSi (2d) [Sr][Zn]1([Sr])[Sr][Zn@]23[Si@]1([Sr])[Zn]([Sr]2)[Sr]3", "cif_p1": "data_SrZnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 9.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZnSi\n_chemical_formula_sum 'Sr2 Zn2 Si2'\n_cell_volume 145.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.5 1.0\n Sr Sr5 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.33 0.67 0.25 1.0\n Zn Zn3 1 0.67 0.33 0.75 1.0\n Si Si0 1 0.67 0.33 0.25 1.0\n Si Si1 1 0.33 0.67 0.75 1.0\n", "composition": "Si2Sr2Zn2", "crystal_llm_rep": "4.3 4.3 9.0\n90 90 120\nSr\n0.00 0.00 0.50\nSr\n0.00 0.00 0.00\nZn\n0.33 0.67 0.25\nZn\n0.67 0.33 0.75\nSi\n0.67 0.33 0.25\nSi\n0.33 0.67 0.75", "composition_energy": 0.988757281553398, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00090", "zmatrix": "Ba\nBa 1 4.5\nBa 2 4.5 1 88\nNa 1 4.0 2 101 3 -138\nNa 3 4.0 2 101 1 138\nNa 2 4.0 1 57 3 51\nBi 6 3.3 1 58 3 40\nBi 5 3.4 6 30 2 -41\nBi 4 3.4 6 30 2 41", "atoms_params": {}, "local_env": "P-62m\nBi (1a) [Na][Bi]([Na])[Na].[Na][Na].[Na][Ba].[Ba].[Ba]\nBi (2d) [Na][Bi]([Na])[Na].[Ba][Ba][Ba].[Ba][Ba].[Ba]\nBa (3f) [Na][Bi]([Na])[Na].[Na][Bi].[Na][Bi].[Ba][Bi].[Na].[Bi]\nNa (3g) [Ba][Bi]([Ba])[Ba].[Na][Bi][Ba][Bi]([Ba][Bi]([Na])[Na])[Ba]", "cif_p1": "data_BaNaBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.74\n_cell_length_b 8.74\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNaBi\n_chemical_formula_sum 'Ba3 Na3 Bi3'\n_cell_volume 342.0\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.42 0.0 0.0 1.0\n Ba Ba4 1 0.58 0.58 0.0 1.0\n Ba Ba5 1 0.0 0.42 0.0 1.0\n Na Na0 1 0.76 0.0 0.5 1.0\n Na Na1 1 0.0 0.76 0.5 1.0\n Na Na2 1 0.24 0.24 0.5 1.0\n Bi Bi6 1 0.0 0.0 0.0 1.0\n Bi Bi7 1 0.33 0.67 0.5 1.0\n Bi Bi8 1 0.67 0.33 0.5 1.0\n", "composition": "Ba3Bi3Na3", "crystal_llm_rep": "8.7 8.7 5.2\n90 90 119\nBa\n0.42 0.00 0.00\nBa\n0.58 0.58 0.00\nBa\n0.00 0.42 0.00\nNa\n0.76 0.00 0.50\nNa\n0.00 0.76 0.50\nNa\n0.24 0.24 0.50\nBi\n0.00 0.00 0.00\nBi\n0.33 0.67 0.50\nBi\n0.67 0.33 0.50", "composition_energy": 2.7359999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00097", "zmatrix": "K\nK 1 8.0\nK 2 4.0 1 60\nK 1 4.0 2 60 3 180\nAg 1 4.0 3 30 4 -104\nAg 5 3.2 2 38 3 -119\nSb 6 2.7 5 54 3 70\nSb 6 2.7 2 61 4 -19", "atoms_params": {}, "local_env": "Cmcm\nAg (2b) [Sb]1[Ag][Ag]21[Sb][Ag]2.[K][K].[K][K]\nSb (2c) [K][Sb]1[Ag][Ag]1.[K][K].[K][K].[K][K].[K]\nK (4g) [K][Sb]1[Ag][Ag]1.[K][Sb]([Ag]=[Ag][Sb]([K])[K])[K].[K][Sb][K].[K]", "cif_p1": "data_K2AgSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36\n_cell_length_b 6.76\n_cell_length_c 6.76\n_cell_angle_alpha 103.42\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2AgSb\n_chemical_formula_sum 'K4 Ag2 Sb2'\n_cell_volume 282.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.68 0.02 1.0\n K K1 1 0.75 0.32 0.98 1.0\n K K2 1 0.25 0.02 0.68 1.0\n K K3 1 0.75 0.98 0.32 1.0\n Ag Ag4 1 0.0 0.5 0.5 1.0\n Ag Ag5 1 0.5 0.5 0.5 1.0\n Sb Sb6 1 0.25 0.23 0.23 1.0\n Sb Sb7 1 0.75 0.77 0.77 1.0\n", "composition": "Ag2K4Sb2", "crystal_llm_rep": "6.4 6.8 6.8\n103 90 90\nK\n0.25 0.68 0.02\nK\n0.75 0.32 0.98\nK\n0.25 0.02 0.68\nK\n0.75 0.98 0.32\nAg\n0.00 0.50 0.50\nAg\n0.50 0.50 0.50\nSb\n0.25 0.23 0.23\nSb\n0.75 0.77 0.77", "composition_energy": 1.11, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00098", "zmatrix": "Na\nNa 1 4.8\nNa 2 3.3 1 94\nNa 1 3.3 3 54 2 180\nAl 1 3.2 4 61 2 100\nAl 3 3.2 4 41 5 11\nAl 6 3.2 3 61 4 -57\nAl 5 3.2 1 61 6 -113\nO 4 2.4 1 79 6 92\nO 6 1.8 2 65 5 70\nO 6 1.8 7 25 10 13\nO 1 2.4 9 53 2 -50\nO 6 1.8 5 24 1 24\nO 8 1.8 1 44 13 -130\nO 7 1.8 3 44 11 177\nO 6 1.8 3 46 2 -53", "atoms_params": {}, "local_env": "Pna2_1\nO (4a) [Al]O[Al].[Na][Na]\nO (4a) [Na][Al]O[Al][Na]\nAl (4a) [O][Al]([O])([O])[O]\nNa (4a) [O][Na].[O].[O].[O].[O]", "cif_p1": "data_NaAlO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.46\n_cell_length_c 7.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlO2\n_chemical_formula_sum 'Na4 Al4 O8'\n_cell_volume 204.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na8 1 0.49 0.43 0.12 1.0\n Na Na9 1 0.99 0.07 0.62 1.0\n Na Na10 1 0.99 0.57 0.88 1.0\n Na Na11 1 0.49 0.93 0.38 1.0\n Al Al12 1 0.0 0.56 0.37 1.0\n Al Al13 1 0.5 0.44 0.63 1.0\n Al Al14 1 0.5 0.94 0.87 1.0\n Al Al15 1 0.0 0.06 0.13 1.0\n O O0 1 0.93 0.87 0.33 1.0\n O O1 1 0.43 0.13 0.67 1.0\n O O2 1 0.43 0.63 0.83 1.0\n O O3 1 0.93 0.37 0.17 1.0\n O O4 1 0.33 0.53 0.42 1.0\n O O5 1 0.33 0.03 0.08 1.0\n O O6 1 0.83 0.97 0.92 1.0\n O O7 1 0.83 0.47 0.58 1.0\n", "composition": "Al4Na4O8", "crystal_llm_rep": "5.3 5.5 7.1\n90 90 90\nNa\n0.49 0.43 0.12\nNa\n0.99 0.07 0.62\nNa\n0.99 0.57 0.88\nNa\n0.49 0.93 0.38\nAl\n0.00 0.56 0.37\nAl\n0.50 0.44 0.63\nAl\n0.50 0.94 0.87\nAl\n0.00 0.06 0.13\nO\n0.93 0.87 0.33\nO\n0.43 0.13 0.67\nO\n0.43 0.63 0.83\nO\n0.93 0.37 0.17\nO\n0.33 0.53 0.42\nO\n0.33 0.03 0.08\nO\n0.83 0.97 0.92\nO\n0.83 0.47 0.58", "composition_energy": 2.62, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00102", "zmatrix": "Ba\nBa 1 7.1\nBa 1 4.4 2 38\nAl 2 3.6 3 91 1 -127\nAl 3 3.6 1 54 2 79\nSn 4 2.8 2 67 3 -33\nSn 5 2.8 3 67 2 33", "atoms_params": {}, "local_env": "Immm\nBa (1b) [Ba]1[Al]2[Al][Sn@]34[Ba][Sn@@]5([Al]1[Al][Sn@]1([Ba][Sn@]2([Al]=[Al]4)[Ba]1)[Al]=[Al]5)[Ba]3\nBa (2i) [Al]1[Sn][Ba][Sn]2([Ba][Sn]1)[Ba][Sn]1[Al][Sn]([Ba]2)[Ba]1\nSn (2i) [Ba][Ba][Al]123[Ba][Sn@@]43[Al]([Ba]1)([Ba]2)([Ba]4)[Ba]\nAl (2j) [Al][Al]([Sn])[Sn]", "cif_p1": "data_Ba3(AlSn)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 5.28\n_cell_length_c 11.0\n_cell_angle_alpha 103.88\n_cell_angle_beta 102.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3(AlSn)2\n_chemical_formula_sum 'Ba3 Al2 Sn2'\n_cell_volume 254.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.5 0.0 0.0 1.0\n Ba Ba5 1 0.82 0.82 0.64 1.0\n Ba Ba6 1 0.18 0.18 0.36 1.0\n Al Al0 1 0.94 0.44 0.88 1.0\n Al Al1 1 0.06 0.56 0.12 1.0\n Sn Sn2 1 0.36 0.36 0.73 1.0\n Sn Sn3 1 0.64 0.64 0.27 1.0\n", "composition": "Al2Ba3Sn2", "crystal_llm_rep": "4.6 5.3 11.0\n103 102 89\nBa\n0.50 0.00 0.00\nBa\n0.82 0.82 0.64\nBa\n0.18 0.18 0.36\nAl\n0.94 0.44 0.88\nAl\n0.06 0.56 0.12\nSn\n0.36 0.36 0.73\nSn\n0.64 0.64 0.27", "composition_energy": 3.2359999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00117", "zmatrix": "K\nK 1 7.6\nK 1 4.0 2 28\nK 3 3.8 2 56 1 0\nNa 2 3.4 3 49 4 -133\nNa 5 3.2 3 63 2 126\nAl 6 3.3 3 62 5 -106\nAl 7 3.2 5 47 3 91\nP 8 2.5 5 58 3 81\nP 5 2.9 6 57 2 24\nP 1 3.4 4 56 9 -113\nP 4 3.4 3 56 1 69", "atoms_params": {}, "local_env": "Ibam\nAl (2a) [P][Al]([P])([P])[P]\nNa (2b) [Na]P([Al]P([K])[Na])[K].[K][P][Al]P([K])[Na]\nK (4j) [K]P([K])[K].[Na][P][Al][P]([Al][P][Na])([K])[K].[P]\nP (4j) [K][Al](P([K])([Al])([Na])[Na])[K].[K]", "cif_p1": "data_K2NaAlP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.32\n_cell_length_b 6.67\n_cell_length_c 8.67\n_cell_angle_alpha 112.62\n_cell_angle_beta 111.38\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2NaAlP2\n_chemical_formula_sum 'K4 Na2 Al2 P4'\n_cell_volume 309.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K8 1 0.82 0.08 0.65 1.0\n K K9 1 0.18 0.92 0.35 1.0\n K K10 1 0.68 0.43 0.35 1.0\n K K11 1 0.32 0.57 0.65 1.0\n Na Na0 1 0.25 0.5 0.0 1.0\n Na Na1 1 0.75 0.5 0.0 1.0\n Al Al2 1 0.75 0.0 0.0 1.0\n Al Al3 1 0.25 0.0 0.0 1.0\n P P4 1 0.09 0.29 0.18 1.0\n P P5 1 0.59 0.89 0.18 1.0\n P P6 1 0.41 0.11 0.82 1.0\n P P7 1 0.91 0.71 0.82 1.0\n", "composition": "Al2K4Na2P4", "crystal_llm_rep": "6.3 6.7 8.7\n112 111 90\nK\n0.82 0.08 0.65\nK\n0.18 0.92 0.35\nK\n0.68 0.43 0.35\nK\n0.32 0.57 0.65\nNa\n0.25 0.50 0.00\nNa\n0.75 0.50 0.00\nAl\n0.75 0.00 0.00\nAl\n0.25 0.00 0.00\nP\n0.09 0.29 0.18\nP\n0.59 0.89 0.18\nP\n0.41 0.11 0.82\nP\n0.91 0.71 0.82", "composition_energy": 2.43, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-00120", "zmatrix": "K\nY 1 9.4\nO 1 4.3 2 0\nO 2 5.1 3 180 1 90", "atoms_params": {}, "local_env": "R-3m\nK (1a) [K]O[K].[K]O[K].[O][K].[O][K].[O][K].[O]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (2c) [Y]O[Y].[K][K].[K].[Y]", "cif_p1": "data_KYO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.58\n_cell_length_b 6.58\n_cell_length_c 6.58\n_cell_angle_alpha 30.76\n_cell_angle_beta 30.76\n_cell_angle_gamma 30.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KYO2\n_chemical_formula_sum 'K1 Y1 O2'\n_cell_volume 66.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.0 0.0 0.0 1.0\n Y Y3 1 0.5 0.5 0.5 1.0\n O O0 1 0.23 0.23 0.23 1.0\n O O1 1 0.77 0.77 0.77 1.0\n", "composition": "KO2Y", "crystal_llm_rep": "6.6 6.6 6.6\n30 30 30\nK\n0.00 0.00 0.00\nY\n0.50 0.50 0.50\nO\n0.23 0.23 0.23\nO\n0.77 0.77 0.77", "composition_energy": 0.22699999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00124", "zmatrix": "B\nAs 1 2.9\nO 1 1.5 2 87\nO 1 1.5 2 29 3 136\nO 2 3.1 4 79 3 -78\nO 4 3.8 1 92 2 163", "atoms_params": {}, "local_env": "I-4\nAs (1a) [O][As]([O])[O].[O]\nB (1d) [O][B]([O])([O])[O]\nO (4g) [B]O[As]", "cif_p1": "data_BAsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.73\n_cell_angle_alpha 119.02\n_cell_angle_beta 119.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAsO4\n_chemical_formula_sum 'B1 As1 O4'\n_cell_volume 72.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.25 0.75 0.5 1.0\n As As5 1 0.0 0.0 0.0 1.0\n O O1 1 0.14 0.71 0.73 1.0\n O O2 1 0.29 0.41 0.27 1.0\n O O3 1 0.59 0.02 0.73 1.0\n O O4 1 0.98 0.86 0.27 1.0\n", "composition": "AsBO4", "crystal_llm_rep": "4.6 4.6 4.7\n119 119 90\nB\n0.25 0.75 0.50\nAs\n0.00 0.00 0.00\nO\n0.14 0.71 0.73\nO\n0.29 0.41 0.27\nO\n0.59 0.02 0.73\nO\n0.98 0.86 0.27", "composition_energy": 0.7290000000000001, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-00126", "zmatrix": "Rb\nRb 1 4.1\nAu 1 3.9 2 105\nAu 3 3.5 1 63 2 -30\nS 1 3.6 2 60 3 62\nS 2 3.6 1 60 4 90", "atoms_params": {}, "local_env": "Cmcm\nAu (2a) [S][Au][S]\nS (2c) [Au]S[Au]\nRb (2c) [Rb][S]([Au])[Au].[Rb]S[Au].[Rb]S[Au].[Au]S[Au].[S]", "cif_p1": "data_RbAuS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.29\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 100.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAuS\n_chemical_formula_sum 'Rb2 Au2 S2'\n_cell_volume 195.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb2 1 0.62 0.38 0.25 1.0\n Rb Rb3 1 0.38 0.62 0.75 1.0\n Au Au4 1 0.0 0.0 0.0 1.0\n Au Au5 1 0.0 0.0 0.5 1.0\n S S0 1 0.19 0.81 0.25 1.0\n S S1 1 0.81 0.19 0.75 1.0\n", "composition": "Au2Rb2S2", "crystal_llm_rep": "5.3 5.3 7.1\n90 90 100\nRb\n0.62 0.38 0.25\nRb\n0.38 0.62 0.75\nAu\n0.00 0.00 0.00\nAu\n0.00 0.00 0.50\nS\n0.19 0.81 0.25\nS\n0.81 0.19 0.75", "composition_energy": 0.7060000000000001, "geometry_energy": 0.3333333333333333}, {"mbid": "mb-log-gvrh-00139", "zmatrix": "Ca\nCa 1 4.7\nCa 1 4.3 2 62\nCa 1 4.0 2 88 3 -132\nCa 2 4.0 1 54 3 68\nCa 3 4.0 5 68 2 -105\nAs 3 3.0 1 44 5 -64\nAs 7 2.5 5 65 1 133\nAs 2 3.0 3 39 5 -69\nAs 5 3.1 6 43 9 104\nAs 5 3.1 4 43 10 4\nAs 2 3.0 1 39 5 69", "atoms_params": {}, "local_env": "P-62m\nAs (2e) [Ca][As]1[Ca][As]([Ca]1)[As]([Ca])[Ca].[Ca]\nCa (3f) [As]1[As][Ca]1.[As][As].[As].[As]\nCa (3g) [As]1[As][Ca]1.[As].[As].[As].[As]\nAs (4h) [Ca][As]1[Ca][Ca][As]2[As]([Ca][Ca]1)[Ca]2", "cif_p1": "data_CaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.92\n_cell_length_b 7.92\n_cell_length_c 5.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAs\n_chemical_formula_sum 'Ca6 As6'\n_cell_volume 321.32\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.32 0.0 0.0 1.0\n Ca Ca1 1 0.68 0.68 0.0 1.0\n Ca Ca2 1 0.0 0.32 0.0 1.0\n Ca Ca3 1 0.65 0.0 0.5 1.0\n Ca Ca4 1 0.35 0.35 0.5 1.0\n Ca Ca5 1 0.0 0.65 0.5 1.0\n As As6 1 0.0 0.0 0.29 1.0\n As As7 1 0.0 0.0 0.71 1.0\n As As8 1 0.33 0.67 0.22 1.0\n As As9 1 0.33 0.67 0.78 1.0\n As As10 1 0.67 0.33 0.78 1.0\n As As11 1 0.67 0.33 0.22 1.0\n", "composition": "As6Ca6", "crystal_llm_rep": "7.9 7.9 5.9\n90 90 119\nCa\n0.32 0.00 0.00\nCa\n0.68 0.68 0.00\nCa\n0.00 0.32 0.00\nCa\n0.65 0.00 0.50\nCa\n0.35 0.35 0.50\nCa\n0.00 0.65 0.50\nAs\n0.00 0.00 0.29\nAs\n0.00 0.00 0.71\nAs\n0.33 0.67 0.22\nAs\n0.33 0.67 0.78\nAs\n0.67 0.33 0.78\nAs\n0.67 0.33 0.22", "composition_energy": 3.2820000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00141", "zmatrix": "Ba\nBa 1 4.1\nBa 1 4.8 2 117\nBa 2 4.8 1 117 3 -112\nBa 2 4.8 4 60 1 -73\nBa 5 4.1 3 35 1 89\nNa 5 4.3 2 55 6 59\nNa 1 4.3 6 55 2 -59\nN 6 2.8 5 42 7 129\nN 6 2.8 9 79 8 -93", "atoms_params": {}, "local_env": "P6_3/mmc\nN (2a) [Ba]1[Ba][N]21[Ba][Ba]2.[Ba].[Ba]\nNa (2c) [Ba]1[Ba][Ba]1.[Ba][Ba][Ba][Ba].[Ba][Ba][Ba][Ba].[Na].[Ba]\nBa (6h) [N][Ba][N]", "cif_p1": "data_Ba3NaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.52\n_cell_length_b 8.52\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3NaN\n_chemical_formula_sum 'Ba6 Na2 N2'\n_cell_volume 440.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.86 0.71 0.25 1.0\n Ba Ba5 1 0.71 0.86 0.75 1.0\n Ba Ba6 1 0.86 0.14 0.25 1.0\n Ba Ba7 1 0.14 0.86 0.75 1.0\n Ba Ba8 1 0.14 0.29 0.75 1.0\n Ba Ba9 1 0.29 0.14 0.25 1.0\n Na Na2 1 0.67 0.33 0.75 1.0\n Na Na3 1 0.33 0.67 0.25 1.0\n N N0 1 0.0 0.0 0.5 1.0\n N N1 1 0.0 0.0 0.0 1.0\n", "composition": "Ba6N2Na2", "crystal_llm_rep": "8.5 8.5 7.0\n90 90 119\nBa\n0.86 0.71 0.25\nBa\n0.71 0.86 0.75\nBa\n0.86 0.14 0.25\nBa\n0.14 0.86 0.75\nBa\n0.14 0.29 0.75\nBa\n0.29 0.14 0.25\nNa\n0.67 0.33 0.75\nNa\n0.33 0.67 0.25\nN\n0.00 0.00 0.50\nN\n0.00 0.00 0.00", "composition_energy": 2.3819999999999992, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00142", "zmatrix": "Tl\nSb 1 4.0\nF 2 1.9 1 126\nF 2 1.9 3 89 1 136\nF 2 1.9 3 91 1 -44\nF 2 1.9 5 89 4 -6\nF 2 1.9 5 89 6 89\nF 2 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "R-3m\nTl (1a) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Tl]\nSb (1b) F[Sb](F)F.[F].[F].[F]\nF (6h) F[Sb](F)F", "cif_p1": "data_TlSbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 96.9\n_cell_angle_beta 96.9\n_cell_angle_gamma 96.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlSbF6\n_chemical_formula_sum 'Tl1 Sb1 F6'\n_cell_volume 146.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl7 1 0.0 0.0 0.0 1.0\n Sb Sb6 1 0.5 0.5 0.5 1.0\n F F0 1 0.75 0.75 0.42 1.0\n F F1 1 0.75 0.42 0.75 1.0\n F F2 1 0.25 0.58 0.25 1.0\n F F3 1 0.25 0.25 0.58 1.0\n F F4 1 0.58 0.25 0.25 1.0\n F F5 1 0.42 0.75 0.75 1.0\n", "composition": "F6SbTl", "crystal_llm_rep": "5.3 5.3 5.3\n96 96 96\nTl\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nF\n0.75 0.75 0.42\nF\n0.75 0.42 0.75\nF\n0.25 0.58 0.25\nF\n0.25 0.25 0.58\nF\n0.58 0.25 0.25\nF\n0.42 0.75 0.75", "composition_energy": 1.4290000000000003, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-00156", "zmatrix": "Ba\nTi 1 3.7\nF 2 1.9 1 127\nF 2 1.9 3 87 1 136\nF 2 1.9 4 93 1 44\nF 2 1.9 5 87 4 92\nF 2 1.9 5 87 6 88\nF 2 1.9 3 87 4 88", "atoms_params": {}, "local_env": "R-3m\nBa (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nTi (1b) F[Ti](F)(F)(F)(F)F\nF (6h) F[Ti](F)F", "cif_p1": "data_BaTiF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 97.96\n_cell_angle_beta 97.96\n_cell_angle_gamma 97.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTiF6\n_chemical_formula_sum 'Ba1 Ti1 F6'\n_cell_volume 120.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba7 1 0.0 0.0 0.0 1.0\n Ti Ti6 1 0.5 0.5 0.5 1.0\n F F0 1 0.42 0.77 0.77 1.0\n F F1 1 0.77 0.77 0.42 1.0\n F F2 1 0.58 0.23 0.23 1.0\n F F3 1 0.23 0.58 0.23 1.0\n F F4 1 0.23 0.23 0.58 1.0\n F F5 1 0.77 0.42 0.77 1.0\n", "composition": "BaF6Ti", "crystal_llm_rep": "5.0 5.0 5.0\n97 97 97\nBa\n0.00 0.00 0.00\nTi\n0.50 0.50 0.50\nF\n0.42 0.77 0.77\nF\n0.77 0.77 0.42\nF\n0.58 0.23 0.23\nF\n0.23 0.58 0.23\nF\n0.23 0.23 0.58\nF\n0.77 0.42 0.77", "composition_energy": 0.6810000000000002, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-00157", "zmatrix": "Ba\nSn 1 3.8\nF 2 2.0 1 128\nF 2 2.0 3 86 1 137\nF 2 2.0 3 94 4 -94\nF 2 2.0 5 86 3 94\nF 2 2.0 5 86 6 86\nF 2 2.0 3 86 4 86", "atoms_params": {}, "local_env": "R-3\nBa (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nSn (1b) F[Sn](F)(F)F.[F].[F]\nF (6f) F[Sn](F)F", "cif_p1": "data_BaSnF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 5.06\n_cell_length_c 5.06\n_cell_angle_alpha 97.47\n_cell_angle_beta 97.47\n_cell_angle_gamma 97.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSnF6\n_chemical_formula_sum 'Ba1 Sn1 F6'\n_cell_volume 125.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba7 1 0.0 0.0 0.0 1.0\n Sn Sn6 1 0.5 0.5 0.5 1.0\n F F0 1 0.43 0.82 0.75 1.0\n F F1 1 0.82 0.75 0.43 1.0\n F F2 1 0.25 0.57 0.18 1.0\n F F3 1 0.18 0.25 0.57 1.0\n F F4 1 0.57 0.18 0.25 1.0\n F F5 1 0.75 0.43 0.82 1.0\n", "composition": "BaF6Sn", "crystal_llm_rep": "5.1 5.1 5.1\n97 97 97\nBa\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nF\n0.43 0.82 0.75\nF\n0.82 0.75 0.43\nF\n0.25 0.57 0.18\nF\n0.18 0.25 0.57\nF\n0.57 0.18 0.25\nF\n0.75 0.43 0.82", "composition_energy": 1.231, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-00159", "zmatrix": "Na\nNa 1 6.0\nNa 1 4.0 2 141\nNa 1 3.9 2 41 3 0\nLi 1 3.3 3 59 4 -88\nLi 2 3.4 4 57 1 37\nLi 4 3.3 2 59 6 125\nLi 3 3.4 1 57 4 -37\nTe 8 2.8 5 28 4 53\nTe 5 2.9 6 32 1 -111\nTe 7 2.9 8 32 4 111\nTe 6 2.8 7 28 1 -53", "atoms_params": {}, "local_env": "Pnma\nTe (4c) [Li][Te][Li].[Li][Na].[Li][Na].[Na].[Na].[Na]\nNa (4c) [Li][Te][Li].[Li][Te][Li].[Li][Te].[Li][Te].[Na][Te].[Na].[Na]\nLi (4c) [Li][Te][Li].[Na][Te][Na].[Li][Te].[Na][Te].[Na].[Na].[Na]", "cif_p1": "data_NaLiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 7.74\n_cell_length_c 8.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLiTe\n_chemical_formula_sum 'Na4 Li4 Te4'\n_cell_volume 298.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na4 1 0.75 0.48 0.68 1.0\n Na Na5 1 0.25 0.02 0.18 1.0\n Na Na6 1 0.75 0.98 0.82 1.0\n Na Na7 1 0.25 0.52 0.32 1.0\n Li Li0 1 0.25 0.64 0.93 1.0\n Li Li1 1 0.25 0.14 0.57 1.0\n Li Li2 1 0.75 0.36 0.07 1.0\n Li Li3 1 0.75 0.86 0.43 1.0\n Te Te8 1 0.25 0.78 0.61 1.0\n Te Te9 1 0.25 0.28 0.89 1.0\n Te Te10 1 0.75 0.72 0.11 1.0\n Te Te11 1 0.75 0.22 0.39 1.0\n", "composition": "Li4Na4Te4", "crystal_llm_rep": "4.6 7.7 8.4\n90 90 90\nNa\n0.75 0.48 0.68\nNa\n0.25 0.02 0.18\nNa\n0.75 0.98 0.82\nNa\n0.25 0.52 0.32\nLi\n0.25 0.64 0.93\nLi\n0.25 0.14 0.57\nLi\n0.75 0.36 0.07\nLi\n0.75 0.86 0.43\nTe\n0.25 0.78 0.61\nTe\n0.25 0.28 0.89\nTe\n0.75 0.72 0.11\nTe\n0.75 0.22 0.39", "composition_energy": 1.8120000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00169", "zmatrix": "Na\nNa 1 6.6\nNa 2 3.3 1 60\nNa 1 3.3 2 60 3 180\nCu 1 3.3 2 0 4 -10\nCu 5 2.6 1 66 3 -41\nP 5 2.2 2 61 4 -20\nP 5 2.2 6 54 3 71", "atoms_params": {}, "local_env": "Cmcm\nCu (2b) [Cu]1[P][Cu]21[Cu][P]2\nP (2c) [Na][Cu]1[Cu]P1[Na].[Na][Na].[Na][Na].[Na][Na]\nNa (4g) [Na]P([Cu]=[Cu]P([Na])[Na])[Na].[Cu][Cu]P([Na])[Na].[Na][P][Na]", "cif_p1": "data_Na2CuP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 102.76\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CuP\n_chemical_formula_sum 'Na4 Cu2 P2'\n_cell_volume 158.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.68 0.03 1.0\n Na Na1 1 0.75 0.32 0.97 1.0\n Na Na2 1 0.25 0.03 0.68 1.0\n Na Na3 1 0.75 0.97 0.32 1.0\n Cu Cu6 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.5 0.5 1.0\n P P4 1 0.75 0.76 0.76 1.0\n P P5 1 0.25 0.24 0.24 1.0\n", "composition": "Cu2Na4P2", "crystal_llm_rep": "5.2 5.6 5.6\n102 90 90\nNa\n0.25 0.68 0.03\nNa\n0.75 0.32 0.97\nNa\n0.25 0.03 0.68\nNa\n0.75 0.97 0.32\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.50\nP\n0.75 0.76 0.76\nP\n0.25 0.24 0.24", "composition_energy": 0.74, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00172", "zmatrix": "K\nK 1 3.9\nAu 1 3.4 2 65\nAu 2 3.5 1 90 3 -90\nAu 1 3.5 3 90 2 90", "atoms_params": {}, "local_env": "Immm\nAu (1b) [K][Au]1[Au]([Au]21([K])([K])[Au]([Au]2([K])[K])[K])([K])[K]\nAu (2g) [K][Au]1([K])[Au]2([Au]1([Au]2([K])[K])[K])([K])[Au]\nK (2i) [K][Au]1=[Au]([K])[Au]=[Au][Au]=[Au]1[K].[K][Au]1[Au]2[Au]1([Au]2[K])[K]", "cif_p1": "data_K2Au3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 5.61\n_cell_length_c 6.33\n_cell_angle_alpha 116.32\n_cell_angle_beta 113.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Au3\n_chemical_formula_sum 'K2 Au3'\n_cell_volume 142.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.19 0.69 0.39 1.0\n K K1 1 0.81 0.31 0.61 1.0\n Au Au2 1 0.0 0.0 0.0 1.0\n Au Au3 1 0.5 0.25 1.0 1.0\n Au Au4 1 0.5 0.75 0.0 1.0\n", "composition": "Au3K2", "crystal_llm_rep": "5.0 5.6 6.3\n116 113 89\nK\n0.19 0.69 0.39\nK\n0.81 0.31 0.61\nAu\n0.00 0.00 0.00\nAu\n0.50 0.25 1.00\nAu\n0.50 0.75 0.00", "composition_energy": 0.18700000000000003, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00173", "zmatrix": "Ba\nP 1 5.1\nP 2 2.4 1 37\nPd 2 2.5 3 61 1 45\nPd 2 2.5 3 61 4 -90", "atoms_params": {}, "local_env": "P4/mmm\nBa (1a) [P]1[Pd@]23[Pd@@]41[P][Pd@]14[Pd@@]3([P]2)[P]1.[Ba]1P2[Pd@@]34[Pd@@]52P1[Pd@@]15[Pd@@]4([P]3)[P]1\nPd (2e) [Pd]1[P@]23[P@]41[Pd]2[Pd]1234[Pd]3[P@@]41[P@@]23[Pd]4\nP (2h) [Pd@@]123[Pd@]45P672[Pd@@]21P346[Pd@]572.[P]", "cif_p1": "data_Ba(PPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(PPd)2\n_chemical_formula_sum 'Ba1 P2 Pd2'\n_cell_volume 106.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n P P0 1 0.5 0.5 0.71 1.0\n P P1 1 0.5 0.5 0.29 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.0 0.5 0.5 1.0\n", "composition": "BaP2Pd2", "crystal_llm_rep": "4.3 4.3 5.7\n90 90 90\nBa\n0.00 0.00 0.00\nP\n0.50 0.50 0.71\nP\n0.50 0.50 0.29\nPd\n0.50 0.00 0.50\nPd\n0.00 0.50 0.50", "composition_energy": 1.07, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00179", "zmatrix": "Zr\nZr 1 3.5\nZr 1 3.5 2 152\nAs 1 2.8 2 76 3 0\nAs 2 2.8 1 52 4 117\nAs 3 2.8 1 52 5 -25\nRu 4 2.6 6 33 3 92\nRu 4 2.6 5 33 7 79\nRu 5 2.6 6 42 1 -105", "atoms_params": {}, "local_env": "P-62m\nAs (1b) [As]12[Ru]345[Ru@]67[Ru@]83[Zr@]35[Ru]591[Ru]123[Ru@@]9([Zr@]465)[Zr@]781\nAs (2c) [As]12[Ru]345[Zr]678[Ru]9%102[Zr]236[Zr]364[Ru]4%111[Zr]573[Zr]8%10%11[Zr]9264\nRu (3f) [As]12[Ru]3456[As]7[Zr]891[Zr]127[Zr]2[Ru]7%106([As]3[Ru]35%10([As]47)[Zr]9[Zr]13)[Zr]82\nZr (3g) [Ru]1[Ru]2[As]3[Ru]4[Ru]3[As]3[Zr]56([As]1[Ru][As]25)[As]4[Ru]36", "cif_p1": "data_ZrAsRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.64\n_cell_length_b 6.64\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAsRu\n_chemical_formula_sum 'Zr3 As3 Ru3'\n_cell_volume 150.66\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr3 1 0.42 0.42 0.5 1.0\n Zr Zr4 1 0.58 0.0 0.5 1.0\n Zr Zr5 1 0.0 0.58 0.5 1.0\n As As0 1 0.0 0.0 0.5 1.0\n As As1 1 0.67 0.33 0.0 1.0\n As As2 1 0.33 0.67 0.0 1.0\n Ru Ru6 1 0.0 0.24 0.0 1.0\n Ru Ru7 1 0.24 0.0 0.0 1.0\n Ru Ru8 1 0.76 0.76 0.0 1.0\n", "composition": "As3Ru3Zr3", "crystal_llm_rep": "6.6 6.6 3.9\n90 90 120\nZr\n0.42 0.42 0.50\nZr\n0.58 0.00 0.50\nZr\n0.00 0.58 0.50\nAs\n0.00 0.00 0.50\nAs\n0.67 0.33 0.00\nAs\n0.33 0.67 0.00\nRu\n0.00 0.24 0.00\nRu\n0.24 0.00 0.00\nRu\n0.76 0.76 0.00", "composition_energy": 1.302, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00180", "zmatrix": "K\nK 1 5.1\nCu 2 3.6 1 135\nCu 2 3.6 1 45 3 -60\nTe 4 2.6 2 69 1 68\nTe 3 2.6 2 69 4 -73", "atoms_params": {}, "local_env": "P6_3/mmc\nK (2a) [Te]1[Cu][Te][Cu][Te][Cu]1.[K][Cu]1[Te][Cu][Te][Cu][Te]1\nTe (2c) [Cu][Te][Cu].[Cu]\nCu (2d) [Te][Cu]([Te])[Te]", "cif_p1": "data_KCuTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 10.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCuTe\n_chemical_formula_sum 'K2 Cu2 Te2'\n_cell_volume 175.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n K K1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.33 0.67 0.75 1.0\n Cu Cu3 1 0.67 0.33 0.25 1.0\n Te Te4 1 0.33 0.67 0.25 1.0\n Te Te5 1 0.67 0.33 0.75 1.0\n", "composition": "Cu2K2Te2", "crystal_llm_rep": "4.5 4.5 10.2\n90 90 119\nK\n0.00 0.00 0.00\nK\n0.00 0.00 0.50\nCu\n0.33 0.67 0.75\nCu\n0.67 0.33 0.25\nTe\n0.33 0.67 0.25\nTe\n0.67 0.33 0.75", "composition_energy": 0.8760000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00185", "zmatrix": "P\nP 1 4.6\nF 1 1.6 2 69\nF 2 1.6 3 126 1 127\nF 2 1.6 4 90 3 23\nF 2 3.7 5 115 1 0\nF 1 1.6 3 90 6 0\nF 5 3.2 3 61 1 91\nF 2 1.6 5 90 4 -120\nF 1 1.6 7 90 3 -120\nF 1 1.6 7 90 10 -120\nF 2 1.6 5 90 4 120", "atoms_params": {}, "local_env": "P6_3/mmc\nP (2c) FP(F)(F)(F)F\nF (4f) F[P](F)(F)F\nF (6h) F[P]", "cif_p1": "data_PF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.76\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PF5\n_chemical_formula_sum 'P2 F10'\n_cell_volume 182.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P10 1 0.67 0.33 0.75 1.0\n P P11 1 0.33 0.67 0.25 1.0\n F F0 1 0.82 0.65 0.75 1.0\n F F1 1 0.18 0.82 0.25 1.0\n F F2 1 0.33 0.67 0.5 1.0\n F F3 1 0.67 0.33 0.0 1.0\n F F4 1 0.67 0.33 0.5 1.0\n F F5 1 0.33 0.67 1.0 1.0\n F F6 1 0.18 0.35 0.25 1.0\n F F7 1 0.82 0.18 0.75 1.0\n F F8 1 0.35 0.18 0.75 1.0\n F F9 1 0.65 0.82 0.25 1.0\n", "composition": "F10P2", "crystal_llm_rep": "5.8 5.8 6.4\n90 90 120\nP\n0.67 0.33 0.75\nP\n0.33 0.67 0.25\nF\n0.82 0.65 0.75\nF\n0.18 0.82 0.25\nF\n0.33 0.67 0.50\nF\n0.67 0.33 0.00\nF\n0.67 0.33 0.50\nF\n0.33 0.67 1.00\nF\n0.18 0.35 0.25\nF\n0.82 0.18 0.75\nF\n0.35 0.18 0.75\nF\n0.65 0.82 0.25", "composition_energy": 1.1100000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00209", "zmatrix": "K\nK 1 5.2\nZn 2 3.6 1 137\nZn 2 3.6 1 43 3 -60\nAs 4 2.5 2 70 1 67\nAs 3 2.5 2 70 4 -74", "atoms_params": {}, "local_env": "P6_3/mmc\nK (2a) [K][As]1[Zn]([K])[As][Zn]([As][Zn]1[K])([K])[K].[K][Zn]1=[As][Zn]=[As][Zn]=[As]1.[K]\nAs (2c) [Zn][As]([Zn])[Zn]\nZn (2d) [As][Zn]([As])[As]", "cif_p1": "data_KZnAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 10.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KZnAs\n_chemical_formula_sum 'K2 Zn2 As2'\n_cell_volume 164.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n K K1 1 0.0 0.0 0.5 1.0\n Zn Zn2 1 0.33 0.67 0.75 1.0\n Zn Zn3 1 0.67 0.33 0.25 1.0\n As As4 1 0.33 0.67 0.25 1.0\n As As5 1 0.67 0.33 0.75 1.0\n", "composition": "As2K2Zn2", "crystal_llm_rep": "4.3 4.3 10.4\n90 90 120\nK\n0.00 0.00 0.00\nK\n0.00 0.00 0.50\nZn\n0.33 0.67 0.75\nZn\n0.67 0.33 0.25\nAs\n0.33 0.67 0.25\nAs\n0.67 0.33 0.75", "composition_energy": 0.9359999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00214", "zmatrix": "Na\nNa 1 4.3\nTe 2 3.5 1 129\nTe 2 3.5 1 51 3 -60\nAu 4 2.7 2 67 1 70\nAu 3 2.7 2 67 4 -67", "atoms_params": {}, "local_env": "P6_3/mmc\nNa (2a) [Au]1[Te][Au][Te][Au][Te]1.[Au]1[Te][Au][Te][Au][Te]1.[Na]\nAu (2c) [Na][Te][Au]([Te][Na])[Te].[Na].[Na].[Na].[Na]\nTe (2d) [Au][Te][Au].[Na].[Na].[Na].[Na].[Na].[Na].[Au]", "cif_p1": "data_NaTeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 8.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTeAu\n_chemical_formula_sum 'Na2 Te2 Au2'\n_cell_volume 166.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Na Na1 1 0.0 0.0 0.5 1.0\n Te Te2 1 0.33 0.67 0.75 1.0\n Te Te3 1 0.67 0.33 0.25 1.0\n Au Au4 1 0.33 0.67 0.25 1.0\n Au Au5 1 0.67 0.33 0.75 1.0\n", "composition": "Au2Na2Te2", "crystal_llm_rep": "4.7 4.7 8.7\n90 90 119\nNa\n0.00 0.00 0.00\nNa\n0.00 0.00 0.50\nTe\n0.33 0.67 0.75\nTe\n0.67 0.33 0.25\nAu\n0.33 0.67 0.25\nAu\n0.67 0.33 0.75", "composition_energy": 0.9340000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00216", "zmatrix": "Na\nNa 1 3.6\nAl 2 3.4 1 96\nAl 3 2.9 2 64 1 93\nGe 3 2.6 4 56 2 71\nGe 1 3.1 2 55 5 -180", "atoms_params": {}, "local_env": "P4/nmm\nAl (2a) [Na][Ge@]12[Al][Ge]3[Al@@]42[Ge@@]([Al]1)([Na])[Al][Ge]4[Al]3.[Na].[Na]\nGe (2c) [Al][Ge]([Al])([Al])[Al].[Na][Na].[Na].[Na].[Na]\nNa (2c) [Na][Ge]([Na])([Na])[Na].[Na][Ge]1[Al][Ge][Al][Ge][Al][Ge][Al]1", "cif_p1": "data_NaAlGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 7.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlGe\n_chemical_formula_sum 'Na2 Al2 Ge2'\n_cell_volume 129.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.25 0.64 1.0\n Na Na1 1 0.75 0.75 0.36 1.0\n Al Al2 1 0.75 0.25 0.0 1.0\n Al Al3 1 0.25 0.75 0.0 1.0\n Ge Ge4 1 0.25 0.25 0.21 1.0\n Ge Ge5 1 0.75 0.75 0.79 1.0\n", "composition": "Al2Ge2Na2", "crystal_llm_rep": "4.2 4.2 7.5\n90 90 90\nNa\n0.25 0.25 0.64\nNa\n0.75 0.75 0.36\nAl\n0.75 0.25 0.00\nAl\n0.25 0.75 0.00\nGe\n0.25 0.25 0.21\nGe\n0.75 0.75 0.79", "composition_energy": 1.8279999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00229", "zmatrix": "Sc\nCu 1 2.8", "atoms_params": {}, "local_env": "Pm-3m\nCu (1a) [Sc]1234[Sc@@]56[Cu@]71[Sc]1894[Cu@]43[Sc]3%10%11%12[Cu@@]25[Sc]25%133[Cu@@]36[Sc]671[Cu@]18[Sc]784%10[Cu]9%1126[Sc]5317[Cu@]%12%138\nSc (1b) [Cu]12[Sc@]34[Cu]5[Sc@]61[Cu@@]17[Sc@@]85[Cu@@]53[Sc]39%101[Cu@@]14[Sc@@]42[Cu@@]63[Sc@@]27[Cu@@]94[Sc@]51[Cu@]8%102", "cif_p1": "data_ScCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCu\n_chemical_formula_sum 'Sc1 Cu1'\n_cell_volume 34.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n", "composition": "CuSc", "crystal_llm_rep": "3.3 3.3 3.3\n90 90 90\nSc\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00", "composition_energy": 0.024, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00231", "zmatrix": "Mg\nRh 1 2.7", "atoms_params": {}, "local_env": "Pm-3m\nMg (1a) [Mg]1[Rh]2[Rh]1[Rh]1[Rh]2[Rh]234[Rh]51([Mg]2)[Mg][Rh]1265[Rh]4([Mg]3)([Mg]1)([Mg]2)[Mg]6\nRh (1b) [Rh][Mg][Rh@]12[Mg][Rh]3[Mg][Rh][Mg][Rh][Mg][Rh@@]([Mg]1)([Mg]2)[Mg]3.[Rh]", "cif_p1": "data_MgRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 3.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRh\n_chemical_formula_sum 'Mg1 Rh1'\n_cell_volume 30.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", "composition": "MgRh", "crystal_llm_rep": "3.1 3.1 3.1\n90 90 90\nMg\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50", "composition_energy": 0.164, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00234", "zmatrix": "Li\nCu 1 3.2\nO 1 2.2 2 115\nO 1 2.2 3 101 2 -103", "atoms_params": {}, "local_env": "C2/m\nCu (1a) [O][Cu]([O])([O])[O]\nLi (1c) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Cu]O[Cu].[Li][Li].[Li]", "cif_p1": "data_LiCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74\n_cell_length_b 3.23\n_cell_length_c 5.07\n_cell_angle_alpha 80.99\n_cell_angle_beta 74.34\n_cell_angle_gamma 64.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuO2\n_chemical_formula_sum 'Li1 Cu1 O2'\n_cell_volume 39.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n O O1 1 0.58 0.09 0.75 1.0\n O O2 1 0.42 0.91 0.25 1.0\n", "composition": "CuLiO2", "crystal_llm_rep": "2.7 3.2 5.1\n80 74 64\nLi\n0.00 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.58 0.09 0.75\nO\n0.42 0.91 0.25", "composition_energy": 0.15, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00236", "zmatrix": "Sr\nSi 1 3.4\nSi 1 3.9 2 69\nAu 2 2.6 3 37 1 90\nAu 3 2.6 2 37 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nSr (1a) [Sr]1[Si@]23[Si]4[Au@]56[Au@@]78[Si@]91[Si]1[Au@@]%10%11[Au@@]2([Au@]23[Si]([Au@@]1%112)[Si]1[Au@]79[Au@@]451)[Si]%10[Si]68\nAu (2d) [Sr]1[Si]234[Sr][Si]561[Au]1784[Au]3[Si]38([Au]5)[Sr][Si]7([Au]2)([Au]61)[Sr]3\nSi (2e) [Si][Si]123[Au]4[Au]2[Au]1[Au]34", "cif_p1": "data_Sr(SiAu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 6.01\n_cell_angle_alpha 111.81\n_cell_angle_beta 111.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(SiAu)2\n_chemical_formula_sum 'Sr1 Si2 Au2'\n_cell_volume 101.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.23 1.0\n Si Si1 1 0.38 0.38 0.77 1.0\n Au Au3 1 0.25 0.75 0.5 1.0\n Au Au4 1 0.75 0.25 0.5 1.0\n", "composition": "Au2Si2Sr", "crystal_llm_rep": "4.5 4.5 6.0\n111 111 89\nSr\n0.00 0.00 0.00\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77\nAu\n0.25 0.75 0.50\nAu\n0.75 0.25 0.50", "composition_energy": 0.5837572815533981, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00237", "zmatrix": "Ca\nCa 1 5.0\nCa 2 3.4 1 91\nCa 1 3.4 2 91 3 180\nCa 3 3.4 1 28 2 -101\nCa 4 3.4 2 28 1 101\nV 6 3.2 1 56 4 -71\nV 5 3.2 2 56 3 71\nN 8 1.8 1 36 5 -65\nN 7 1.8 2 36 6 65\nN 8 1.8 3 52 9 110\nN 7 1.8 4 52 10 -110\nN 8 1.8 6 36 2 65\nN 7 1.8 5 36 1 -65", "atoms_params": {}, "local_env": "Cmcm\nN (2c) [Ca][V]([N]([Ca])([Ca])[Ca])[Ca]\nCa (2c) [N][Ca][Ca][N].[N][Ca][N].[N]\nV (2c) [N][V](=[N])[N]\nN (4g) [Ca][N]([V])([Ca])[Ca]\nCa (4g) [N][Ca][N].[N].[N].[N]", "cif_p1": "data_Ca3VN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 6.73\n_cell_length_c 6.73\n_cell_angle_alpha 101.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3VN3\n_chemical_formula_sum 'Ca6 V2 N6'\n_cell_volume 225.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca6 1 0.75 0.83 0.6 1.0\n Ca Ca7 1 0.25 0.17 0.4 1.0\n Ca Ca8 1 0.25 0.11 0.89 1.0\n Ca Ca9 1 0.75 0.89 0.11 1.0\n Ca Ca10 1 0.25 0.6 0.83 1.0\n Ca Ca11 1 0.75 0.4 0.17 1.0\n V V12 1 0.25 0.7 0.3 1.0\n V V13 1 0.75 0.3 0.7 1.0\n N N0 1 0.75 0.57 0.82 1.0\n N N1 1 0.25 0.43 0.18 1.0\n N N2 1 0.75 0.13 0.87 1.0\n N N3 1 0.25 0.87 0.13 1.0\n N N4 1 0.75 0.18 0.43 1.0\n N N5 1 0.25 0.82 0.57 1.0\n", "composition": "Ca6N6V2", "crystal_llm_rep": "5.1 6.7 6.7\n101 90 90\nCa\n0.75 0.83 0.60\nCa\n0.25 0.17 0.40\nCa\n0.25 0.11 0.89\nCa\n0.75 0.89 0.11\nCa\n0.25 0.60 0.83\nCa\n0.75 0.40 0.17\nV\n0.25 0.70 0.30\nV\n0.75 0.30 0.70\nN\n0.75 0.57 0.82\nN\n0.25 0.43 0.18\nN\n0.75 0.13 0.87\nN\n0.25 0.87 0.13\nN\n0.75 0.18 0.43\nN\n0.25 0.82 0.57", "composition_energy": 1.8739999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00240", "zmatrix": "Ca\nSb 1 4.0\nSb 2 3.1 1 67\nO 2 2.0 3 41 1 102\nO 3 2.0 4 93 2 -173\nO 2 2.0 4 93 3 173\nO 3 2.0 1 29 5 28\nO 2 2.0 1 29 6 -28\nO 3 2.0 2 41 4 180", "atoms_params": {}, "local_env": "P-31m\nCa (1a) [O][Ca][O].[O].[O].[O].[O]\nSb (2d) [O][Sb]([O])[O].[O].[O].[O]\nO (6k) [Sb]O[Sb].[Ca]", "cif_p1": "data_Ca(SbO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(SbO3)2\n_chemical_formula_sum 'Ca1 Sb2 O6'\n_cell_volume 125.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca6 1 0.0 0.0 0.0 1.0\n Sb Sb7 1 0.33 0.67 0.5 1.0\n Sb Sb8 1 0.67 0.33 0.5 1.0\n O O0 1 0.37 0.37 0.72 1.0\n O O1 1 0.63 0.0 0.72 1.0\n O O2 1 0.0 0.63 0.72 1.0\n O O3 1 0.37 0.0 0.28 1.0\n O O4 1 0.0 0.37 0.28 1.0\n O O5 1 0.63 0.63 0.28 1.0\n", "composition": "CaO6Sb2", "crystal_llm_rep": "5.3 5.3 5.1\n90 90 120\nCa\n0.00 0.00 0.00\nSb\n0.33 0.67 0.50\nSb\n0.67 0.33 0.50\nO\n0.37 0.37 0.72\nO\n0.63 0.00 0.72\nO\n0.00 0.63 0.72\nO\n0.37 0.00 0.28\nO\n0.00 0.37 0.28\nO\n0.63 0.63 0.28", "composition_energy": 1.4960000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00250", "zmatrix": "V\nV 1 2.9\nV 1 3.7 2 126\nV 1 3.1 3 65 2 138\nV 2 3.7 1 94 3 -30\nV 3 2.9 1 54 5 -23\nAs 2 2.5 5 44 6 62\nAs 3 2.5 4 44 1 -62\nC 2 2.0 1 45 8 68\nC 2 2.0 7 101 5 -62", "atoms_params": {}, "local_env": "Cmcm\nC (2b) [V]1[V]C2([V]1)[V][V][V]2\nAs (2c) [As]12[V@]34[V@]51[V@]13[V@]36[V]782[V@@]45[V@@]28[V@@]37[V@]162\nV (2c) [C][V]([As])([As])[C]\nV (4f) [As][V]123[C][V]([As]3)[V]([C]1)[As]2", "cif_p1": "data_V3AsC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.12\n_cell_length_b 5.32\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3AsC\n_chemical_formula_sum 'V6 As2 C2'\n_cell_volume 121.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.13 0.25 0.55 1.0\n V V3 1 0.55 0.09 0.25 1.0\n V V4 1 0.45 0.91 0.75 1.0\n V V5 1 0.13 0.25 0.95 1.0\n V V6 1 0.87 0.75 0.05 1.0\n V V7 1 0.87 0.75 0.45 1.0\n As As8 1 0.24 0.48 0.25 1.0\n As As9 1 0.76 0.52 0.75 1.0\n C C0 1 0.5 0.0 0.5 1.0\n C C1 1 0.5 0.0 0.0 1.0\n", "composition": "C2As2V6", "crystal_llm_rep": "3.1 5.3 7.7\n90 90 107\nV\n0.13 0.25 0.55\nV\n0.55 0.09 0.25\nV\n0.45 0.91 0.75\nV\n0.13 0.25 0.95\nV\n0.87 0.75 0.05\nV\n0.87 0.75 0.45\nAs\n0.24 0.48 0.25\nAs\n0.76 0.52 0.75\nC\n0.50 0.00 0.50\nC\n0.50 0.00 0.00", "composition_energy": 0.9239999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00255", "zmatrix": "Yb\nYb 1 3.8\nYb 1 3.8 2 60\nIn 1 3.3 2 58 3 127\nIn 2 3.3 3 58 4 87\nIn 3 3.3 1 58 5 87\nGe 6 2.8 3 61 5 -87\nGe 5 2.8 4 30 6 0\nAu 4 2.9 2 57 1 -101", "atoms_params": {}, "local_env": "P-62m\nAu (1b) [In]12[In]3[In]1[Au]1423[In]2[In]1[In]42.[Yb].[Yb].[Yb]\nGe (2c) [Yb]12[Yb]3[Yb]1[In]1[Ge@]45[In]2[Yb]2[Yb]([In]34)[Yb@]152\nIn (3f) [Yb]1[Au@]23[Yb][Yb@@]41[Ge@]15[Yb]6[Au]78([In]2[In]37)[In]1[Ge@]14[Yb@]56[Yb]81\nYb (3g) [Yb][Yb]1[Ge@]23[In]4[Yb][Yb]5[Ge@]64[Yb]4783[Ge@]31[In]4[Ge@]58[In]1[In]3[Au]371[In]2[In]63", "cif_p1": "data_Yb3In3Ge2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.39\n_cell_length_b 7.39\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb3In3Ge2Au\n_chemical_formula_sum 'Yb3 In3 Ge2 Au1'\n_cell_volume 211.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.42 0.0 0.5 1.0\n Yb Yb1 1 1.0 0.42 0.5 1.0\n Yb Yb2 1 0.58 0.58 0.5 1.0\n In In3 1 0.75 0.0 0.0 1.0\n In In4 1 1.0 0.75 0.0 1.0\n In In5 1 0.25 0.25 0.0 1.0\n Ge Ge6 1 0.33 0.67 0.0 1.0\n Ge Ge7 1 0.67 0.33 0.0 1.0\n Au Au8 1 1.0 0.0 0.5 1.0\n", "composition": "AuGe2In3Yb3", "crystal_llm_rep": "7.4 7.4 4.5\n90 90 120\nYb\n0.42 0.00 0.50\nYb\n1.00 0.42 0.50\nYb\n0.58 0.58 0.50\nIn\n0.75 0.00 0.00\nIn\n1.00 0.75 0.00\nIn\n0.25 0.25 0.00\nGe\n0.33 0.67 0.00\nGe\n0.67 0.33 0.00\nAu\n1.00 0.00 0.50", "composition_energy": 3.278, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00257", "zmatrix": "Cs\nCs 1 4.3\nNb 1 4.1 2 76\nF 1 3.2 2 102 3 -124\nF 1 3.2 2 50 4 -46\nF 1 3.2 2 50 5 92\nF 2 3.2 3 73 1 122\nF 3 2.0 2 12 1 -87\nF 2 3.2 1 50 5 88", "atoms_params": {}, "local_env": "P-3m1\nNb (1a) F[Nb](F)(F)(F)(F)F\nCs (2d) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6i) F[Nb](F)F", "cif_p1": "data_Cs2NbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.53\n_cell_length_b 6.53\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2NbF6\n_chemical_formula_sum 'Cs2 Nb1 F6'\n_cell_volume 185.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs7 1 0.67 0.33 0.3 1.0\n Cs Cs8 1 0.33 0.67 0.7 1.0\n Nb Nb6 1 0.0 0.0 0.0 1.0\n F F0 1 0.85 0.15 0.79 1.0\n F F1 1 0.85 0.69 0.79 1.0\n F F2 1 0.31 0.15 0.79 1.0\n F F3 1 0.15 0.85 0.21 1.0\n F F4 1 0.15 0.31 0.21 1.0\n F F5 1 0.69 0.85 0.21 1.0\n", "composition": "Cs2F6Nb", "crystal_llm_rep": "6.5 6.5 5.0\n90 90 120\nCs\n0.67 0.33 0.30\nCs\n0.33 0.67 0.70\nNb\n0.00 0.00 0.00\nF\n0.85 0.15 0.79\nF\n0.85 0.69 0.79\nF\n0.31 0.15 0.79\nF\n0.15 0.85 0.21\nF\n0.15 0.31 0.21\nF\n0.69 0.85 0.21", "composition_energy": 0.44899999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00258", "zmatrix": "P\nP 1 3.5\nP 1 3.5 2 104\nP 1 3.5 2 104 3 -109\nP 1 2.2 2 66 3 -54\nP 1 3.3 3 58 4 36\nP 2 3.3 1 58 4 36\nP 1 3.3 3 58 2 -36\nPt 1 3.9 6 103 7 111\nPt 1 2.4 3 43 8 -60\nPt 1 2.4 4 43 6 -60\nPt 1 2.4 2 43 7 -60", "atoms_params": {}, "local_env": "Pa-3\nPt (4a) [P][Pt]([P])([P])([P])([P])[P]\nP (8c) [P][P]([Pt])([Pt])[Pt]", "cif_p1": "data_P2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75\n_cell_length_b 5.75\n_cell_length_c 5.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2Pt\n_chemical_formula_sum 'P8 Pt4'\n_cell_volume 190.58\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.39 0.39 0.39 1.0\n P P1 1 0.11 0.61 0.89 1.0\n P P2 1 0.89 0.11 0.61 1.0\n P P3 1 0.61 0.89 0.11 1.0\n P P4 1 0.61 0.61 0.61 1.0\n P P5 1 0.89 0.39 0.11 1.0\n P P6 1 0.11 0.89 0.39 1.0\n P P7 1 0.39 0.11 0.89 1.0\n Pt Pt8 1 0.0 0.0 0.0 1.0\n Pt Pt9 1 0.5 0.0 0.5 1.0\n Pt Pt10 1 0.5 0.5 0.0 1.0\n Pt Pt11 1 0.0 0.5 0.5 1.0\n", "composition": "P8Pt4", "crystal_llm_rep": "5.8 5.8 5.8\n90 90 90\nP\n0.39 0.39 0.39\nP\n0.11 0.61 0.89\nP\n0.89 0.11 0.61\nP\n0.61 0.89 0.11\nP\n0.61 0.61 0.61\nP\n0.89 0.39 0.11\nP\n0.11 0.89 0.39\nP\n0.39 0.11 0.89\nPt\n0.00 0.00 0.00\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00\nPt\n0.00 0.50 0.50", "composition_energy": 2.7600000000000002, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-00268", "zmatrix": "Cs\nCs 1 4.6\nHg 2 4.0 1 75\nF 3 2.3 1 0 2 0\nF 2 3.0 1 47 4 180\nF 3 2.4 2 53 4 -118\nF 3 2.4 2 53 4 118", "atoms_params": {}, "local_env": "I4/mmm\nHg (1a) F[Hg]F.[F].[F].[F].[F]\nF (2c) [Cs][Hg][Cs].F[Cs].[Cs][Hg]\nCs (2e) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F]\nF (2e) F[Hg].[Cs]", "cif_p1": "data_Cs2HgF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 8.06\n_cell_angle_alpha 107.14\n_cell_angle_beta 107.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2HgF4\n_chemical_formula_sum 'Cs2 Hg1 F4'\n_cell_volume 165.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.36 0.36 0.71 1.0\n Cs Cs5 1 0.64 0.64 0.29 1.0\n Hg Hg6 1 0.0 0.0 0.0 1.0\n F F0 1 0.16 0.16 0.31 1.0\n F F1 1 0.84 0.84 0.69 1.0\n F F2 1 0.5 0.0 0.0 1.0\n F F3 1 0.0 0.5 0.0 1.0\n", "composition": "Cs2F4Hg", "crystal_llm_rep": "4.8 4.8 8.1\n107 107 89\nCs\n0.36 0.36 0.71\nCs\n0.64 0.64 0.29\nHg\n0.00 0.00 0.00\nF\n0.16 0.16 0.31\nF\n0.84 0.84 0.69\nF\n0.50 0.00 0.00\nF\n0.00 0.50 0.00", "composition_energy": 0.6750000000000002, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-00296", "zmatrix": "Si\nSi 1 3.2\nSi 1 3.5 2 144\nSi 1 3.0 2 65 3 -60\nSi 3 2.7 4 39 1 120\nSi 4 3.5 2 75 1 -149\nMo 4 2.6 6 49 5 -22\nMo 4 2.5 1 54 5 -59\nPt 5 2.5 8 70 7 43\nPt 3 2.7 1 76 5 -108\nPt 6 2.4 4 44 2 46\nPt 2 2.5 6 40 11 171", "atoms_params": {}, "local_env": "Pmc2_1\nPt (2a) [Pt]1[Si]2[Pt][Si]3[Pt]4562[Si]1[Mo@@]34[Mo]([Si]5)[Si]6\nSi (2a) [Si]1[Pt]2[Pt]3[Si]4562[Mo]21[Si][Pt]5[Pt]6[Pt]342\nMo (2a) [Si][Pt]1[Si][Mo]23([Si]1)([Si][Pt][Si]2)[Si][Pt][Si]3\nPt (2b) [Pt]1[Si]2[Pt]3[Si][Pt]4562[Si@@]1([Pt][Si]34)[Pt]([Si]5)[Si]6\nSi (2b) [Si]1[Mo]234[Mo]561[Si]1784[Pt]2[Mo]231[Mo]68([Pt]57)[Si]2\nSi (2b) [Si]1[Pt]23[Si][Mo]456[Mo]71([Si]1834[Pt]2([Pt]71)[Pt]68)[Si]5", "cif_p1": "data_Si3MoPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 9.25\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3MoPt2\n_chemical_formula_sum 'Si6 Mo2 Pt4'\n_cell_volume 179.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5 0.44 0.17 1.0\n Si Si1 1 0.5 0.78 0.18 1.0\n Si Si2 1 0.0 0.13 0.34 1.0\n Si Si3 1 0.5 0.56 0.67 1.0\n Si Si4 1 0.5 0.22 0.68 1.0\n Si Si5 1 0.0 0.87 0.84 1.0\n Mo Mo6 1 0.0 0.61 1.0 1.0\n Mo Mo7 1 0.0 0.39 0.5 1.0\n Pt Pt8 1 0.0 0.29 1.0 1.0\n Pt Pt9 1 0.5 0.03 0.0 1.0\n Pt Pt10 1 0.0 0.71 0.5 1.0\n Pt Pt11 1 0.5 0.97 0.5 1.0\n", "composition": "Mo2Pt4Si6", "crystal_llm_rep": "3.5 9.3 5.5\n90 90 90\nSi\n0.50 0.44 0.17\nSi\n0.50 0.78 0.18\nSi\n0.00 0.13 0.34\nSi\n0.50 0.56 0.67\nSi\n0.50 0.22 0.68\nSi\n0.00 0.87 0.84\nMo\n0.00 0.61 1.00\nMo\n0.00 0.39 0.50\nPt\n0.00 0.29 1.00\nPt\n0.50 0.03 0.00\nPt\n0.00 0.71 0.50\nPt\n0.50 0.97 0.50", "composition_energy": 1.2442718446601946, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00306", "zmatrix": "K\nK 1 6.5\nK 2 3.7 1 90\nK 1 3.7 3 60 2 180\nAg 1 3.8 2 30 3 0\nAg 5 3.0 3 66 4 -40\nP 5 2.5 1 62 2 -19\nP 5 2.5 6 52 3 -72", "atoms_params": {}, "local_env": "Cmcm\nAg (2b) [Ag]1[P][Ag]21[Ag][P]2\nP (2c) [K][P]1([K])[Ag][Ag]1.[K][K]\nK (4g) [K][P]1([K])[Ag][Ag]1.[K]P([Ag]=[Ag]P([K])[K])[K].[K][P][K]", "cif_p1": "data_K2AgP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05\n_cell_length_b 6.3\n_cell_length_c 6.3\n_cell_angle_alpha 104.13\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2AgP\n_chemical_formula_sum 'K4 Ag2 P2'\n_cell_volume 233.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.31 0.97 1.0\n K K3 1 0.75 0.97 0.31 1.0\n K K4 1 0.25 0.69 0.03 1.0\n K K5 1 0.25 0.03 0.69 1.0\n Ag Ag6 1 0.5 0.5 0.5 1.0\n Ag Ag7 1 0.0 0.5 0.5 1.0\n P P0 1 0.75 0.75 0.75 1.0\n P P1 1 0.25 0.25 0.25 1.0\n", "composition": "Ag2K4P2", "crystal_llm_rep": "6.1 6.3 6.3\n104 90 90\nK\n0.75 0.31 0.97\nK\n0.75 0.97 0.31\nK\n0.25 0.69 0.03\nK\n0.25 0.03 0.69\nAg\n0.50 0.50 0.50\nAg\n0.00 0.50 0.50\nP\n0.75 0.75 0.75\nP\n0.25 0.25 0.25", "composition_energy": 0.8220000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00313", "zmatrix": "Cu\nCu 1 4.1\nCu 2 4.2 1 91\nCu 3 4.1 2 61 1 124\nSi 3 4.1 4 61 2 180\nSi 1 5.9 3 91 2 -178\nTe 5 4.9 4 65 3 75\nTe 5 4.9 4 66 3 -144\nTe 1 2.6 7 23 6 -1\nTe 5 2.5 4 36 8 -68\nTe 4 2.6 10 108 8 -28\nTe 4 2.6 2 35 3 37", "atoms_params": {}, "local_env": "P1\nTe (1a) [Cu][Te][Cu].[Si].[Si]\nTe (1a) [Cu][Te][Cu].[Si].[Si]\nTe (1a) [Si][Te][Cu].[Cu].[Cu]\nTe (1a) [Si][Te][Cu].[Cu].[Cu]\nTe (1a) [Si][Te][Cu].[Cu].[Cu]\nTe (1a) [Si][Te][Cu].[Cu].[Cu]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nSi (1a) [Te][Si]([Te])([Te])[Te]\nSi (1a) [Te][Si]([Te])([Te])[Te]", "cif_p1": "data_Cu2SiTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.46\n_cell_length_b 12.65\n_cell_length_c 7.3\n_cell_angle_alpha 30.06\n_cell_angle_beta 54.64\n_cell_angle_gamma 59.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SiTe3\n_chemical_formula_sum 'Cu4 Si2 Te6'\n_cell_volume 319.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 1.0 1.0 0.0 1.0\n Cu Cu1 1 1.0 0.67 0.01 1.0\n Cu Cu2 1 0.5 0.33 0.99 1.0\n Cu Cu3 1 0.5 0.67 0.0 1.0\n Si Si4 1 0.01 0.34 1.0 1.0\n Si Si5 1 0.51 1.0 1.0 1.0\n Te Te6 1 0.13 1.0 0.25 1.0\n Te Te7 1 0.12 0.33 0.26 1.0\n Te Te8 1 0.62 1.0 0.26 1.0\n Te Te9 1 0.13 0.66 0.26 1.0\n Te Te10 1 0.63 0.34 0.24 1.0\n Te Te11 1 0.63 0.67 0.24 1.0\n", "composition": "Cu4Si2Te6", "crystal_llm_rep": "8.5 12.6 7.3\n30 54 59\nCu\n1.00 1.00 0.00\nCu\n1.00 0.67 0.01\nCu\n0.50 0.33 0.99\nCu\n0.50 0.67 0.00\nSi\n0.01 0.34 1.00\nSi\n0.51 1.00 1.00\nTe\n0.13 1.00 0.25\nTe\n0.12 0.33 0.26\nTe\n0.62 1.00 0.26\nTe\n0.13 0.66 0.26\nTe\n0.63 0.34 0.24\nTe\n0.63 0.67 0.24", "composition_energy": 2.6787572815533984, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-00319", "zmatrix": "Tb\nB 1 2.7\nB 2 1.9 1 70", "atoms_params": {}, "local_env": "P6/mmm\nTb (1a) [Tb]B1[B]B2[Tb][B@]34B5[Tb]B1[B]B2[Tb]3B5B([B]([B]4)([Tb])[Tb])[Tb]\nB (2d) [B]B([B])[B]", "cif_p1": "data_TbB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbB2\n_chemical_formula_sum 'Tb1 B2'\n_cell_volume 36.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.5 1.0\n B B1 1 0.67 0.33 0.5 1.0\n", "composition": "B2Tb", "crystal_llm_rep": "3.3 3.3 3.9\n90 90 119\nTb\n0.00 0.00 0.00\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", "composition_energy": 0.367, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00329", "zmatrix": "Er\nEr 1 3.5\nSi 1 3.5 2 60\nSi 1 3.5 2 61 3 77\nO 4 1.6 2 87 3 88\nO 3 1.6 2 34 1 147\nO 3 1.6 1 34 6 -130\nO 4 1.6 5 110 1 110\nO 3 1.6 7 108 6 -118\nO 4 1.6 1 30 2 -8\nO 3 1.6 9 105 7 120", "atoms_params": {}, "local_env": "C2/m\nO (1c) [Si]O[Si]\nEr (2g) [O][Er]([O])([O])([O])([O])[O]\nSi (2i) [O][Si]([O])([O])[O]\nO (2i) [Si]O[Er].[Er]\nO (4j) [Si]O[Er].[Er]", "cif_p1": "data_Er2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 5.66\n_cell_length_c 5.66\n_cell_angle_alpha 105.37\n_cell_angle_beta 97.29\n_cell_angle_gamma 97.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Si2O7\n_chemical_formula_sum 'Er2 Si2 O7'\n_cell_volume 144.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er9 1 0.0 0.31 0.69 1.0\n Er Er10 1 0.0 0.69 0.31 1.0\n Si Si7 1 0.41 0.22 0.22 1.0\n Si Si8 1 0.59 0.78 0.78 1.0\n O O0 1 0.78 0.92 0.61 1.0\n O O1 1 0.22 0.39 0.08 1.0\n O O2 1 0.22 0.08 0.39 1.0\n O O3 1 0.78 0.61 0.92 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.29 0.62 0.62 1.0\n O O6 1 0.71 0.38 0.38 1.0\n", "composition": "Er2O7Si2", "crystal_llm_rep": "4.8 5.7 5.7\n105 97 97\nEr\n0.00 0.31 0.69\nEr\n0.00 0.69 0.31\nSi\n0.41 0.22 0.22\nSi\n0.59 0.78 0.78\nO\n0.78 0.92 0.61\nO\n0.22 0.39 0.08\nO\n0.22 0.08 0.39\nO\n0.78 0.61 0.92\nO\n0.50 0.00 0.00\nO\n0.29 0.62 0.62\nO\n0.71 0.38 0.38", "composition_energy": 0.7047572815533982, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00342", "zmatrix": "Zn\nZn 1 7.3\nZn 1 4.4 2 45\nZn 3 4.4 2 99 1 -128\nZn 4 3.7 3 70 2 -29\nZn 3 3.7 4 70 1 -44\nZn 3 2.7 2 44 5 91\nZn 1 3.7 7 62 2 0\nSb 7 3.8 2 98 3 -179\nSb 1 2.7 3 35 8 85\nSb 2 2.7 3 20 7 167\nSb 3 2.7 4 38 6 -84\nSb 3 3.8 12 71 10 -53\nSb 5 2.7 7 35 4 -85\nSb 6 2.7 7 20 3 -167\nSb 7 2.7 8 38 2 84", "atoms_params": {}, "local_env": "Pbca\nZn (8c) [Sb][Zn]12([Sb])[Sb][Zn]2[Sb]1\nSb (8c) [Zn][Zn][Sb]([Zn])[Zn].[Sb]", "cif_p1": "data_ZnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 7.82\n_cell_length_c 8.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSb\n_chemical_formula_sum 'Zn8 Sb8'\n_cell_volume 404.68\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.46 0.11 0.87 1.0\n Zn Zn1 1 0.96 0.39 0.13 1.0\n Zn Zn2 1 0.54 0.61 0.63 1.0\n Zn Zn3 1 0.04 0.89 0.37 1.0\n Zn Zn4 1 0.54 0.89 0.13 1.0\n Zn Zn5 1 0.04 0.61 0.87 1.0\n Zn Zn6 1 0.46 0.39 0.37 1.0\n Zn Zn7 1 0.96 0.11 0.63 1.0\n Sb Sb8 1 0.14 0.08 0.11 1.0\n Sb Sb9 1 0.64 0.42 0.89 1.0\n Sb Sb10 1 0.86 0.58 0.39 1.0\n Sb Sb11 1 0.36 0.92 0.61 1.0\n Sb Sb12 1 0.86 0.92 0.89 1.0\n Sb Sb13 1 0.36 0.58 0.11 1.0\n Sb Sb14 1 0.14 0.42 0.61 1.0\n Sb Sb15 1 0.64 0.08 0.39 1.0\n", "composition": "Sb8Zn8", "crystal_llm_rep": "6.3 7.8 8.2\n90 90 90\nZn\n0.46 0.11 0.87\nZn\n0.96 0.39 0.13\nZn\n0.54 0.61 0.63\nZn\n0.04 0.89 0.37\nZn\n0.54 0.89 0.13\nZn\n0.04 0.61 0.87\nZn\n0.46 0.39 0.37\nZn\n0.96 0.11 0.63\nSb\n0.14 0.08 0.11\nSb\n0.64 0.42 0.89\nSb\n0.86 0.58 0.39\nSb\n0.36 0.92 0.61\nSb\n0.86 0.92 0.89\nSb\n0.36 0.58 0.11\nSb\n0.14 0.42 0.61\nSb\n0.64 0.08 0.39", "composition_energy": 4.584, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00353", "zmatrix": "Pt\nPt 1 4.8\nPb 1 5.0 2 61\nPb 2 2.9 1 76 3 127\nPb 4 3.9 2 100 1 -66\nPb 5 3.4 4 64 1 114\nPb 5 3.6 3 42 1 -100\nPb 7 3.4 5 62 3 -53\nPb 2 2.9 1 35 3 44\nPb 1 2.9 4 41 9 -125", "atoms_params": {}, "local_env": "P4/nbm\nPt (2a) [Pb][Pt]([Pb])([Pb])([Pb])([Pb])[Pb].[Pb].[Pb]\nPb (8m) [Pb][Pb]1[Pt@@]2([Pb])[Pb][Pb][Pt@@]1([Pb]2)[Pb].[Pb][Pb].[Pb]", "cif_p1": "data_PtPb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14\n_cell_length_b 6.8\n_cell_length_c 6.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtPb4\n_chemical_formula_sum 'Pt2 Pb8'\n_cell_volume 284.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.0 0.75 0.75 1.0\n Pt Pt1 1 0.0 0.25 0.25 1.0\n Pb Pb2 1 0.25 0.92 0.08 1.0\n Pb Pb3 1 0.25 0.08 0.58 1.0\n Pb Pb4 1 0.75 0.42 0.58 1.0\n Pb Pb5 1 0.75 0.08 0.92 1.0\n Pb Pb6 1 0.75 0.92 0.42 1.0\n Pb Pb7 1 0.75 0.58 0.08 1.0\n Pb Pb8 1 0.25 0.58 0.42 1.0\n Pb Pb9 1 0.25 0.42 0.92 1.0\n", "composition": "Pb8Pt2", "crystal_llm_rep": "6.1 6.8 6.8\n90 90 90\nPt\n0.00 0.75 0.75\nPt\n0.00 0.25 0.25\nPb\n0.25 0.92 0.08\nPb\n0.25 0.08 0.58\nPb\n0.75 0.42 0.58\nPb\n0.75 0.08 0.92\nPb\n0.75 0.92 0.42\nPb\n0.75 0.58 0.08\nPb\n0.25 0.58 0.42\nPb\n0.25 0.42 0.92", "composition_energy": 5.464000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00370", "zmatrix": "Mg\nMg 1 4.9\nMg 1 4.9 2 123\nMg 3 4.9 1 144 2 -80\nAs 2 2.8 1 119 3 -94\nAs 2 2.8 5 84 1 158\nAs 2 2.8 6 95 1 44\nAs 3 2.8 4 64 1 162\nAs 3 4.1 4 56 8 -170\nAs 1 4.1 7 57 9 39\nAs 5 2.5 2 115 6 87\nAs 10 2.5 1 72 2 65\nAs 9 3.8 4 60 3 -74\nAs 5 3.8 12 44 2 108\nAs 5 2.5 14 41 11 114\nAs 9 2.5 10 62 3 83\nAs 10 2.5 16 40 3 -39\nAs 13 2.5 9 40 3 -39\nAs 12 2.5 14 40 2 -39\nAs 3 2.8 17 84 8 -73", "atoms_params": {}, "local_env": "P4_12_12\nMg (4a) [As][Mg][As].[As].[As].[As].[As]\nAs (8b) [As][As]([As])[As].[Mg]\nAs (8b) [Mg][As]([As])[As].[Mg]", "cif_p1": "data_MgAs4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 16.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAs4\n_chemical_formula_sum 'Mg4 As16'\n_cell_volume 482.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.8 0.8 0.5 1.0\n Mg Mg1 1 0.7 0.3 0.75 1.0\n Mg Mg2 1 0.3 0.7 0.25 1.0\n Mg Mg3 1 0.2 0.2 0.0 1.0\n As As4 1 0.4 0.48 0.88 1.0\n As As5 1 0.9 0.02 0.87 1.0\n As As6 1 0.98 0.1 0.63 1.0\n As As7 1 0.02 0.9 0.13 1.0\n As As8 1 0.68 0.07 0.2 1.0\n As As9 1 0.43 0.18 0.45 1.0\n As As10 1 0.57 0.82 0.95 1.0\n As As11 1 0.18 0.43 0.55 1.0\n As As12 1 0.82 0.57 0.05 1.0\n As As13 1 0.32 0.93 0.7 1.0\n As As14 1 0.07 0.68 0.8 1.0\n As As15 1 0.93 0.32 0.3 1.0\n As As16 1 0.6 0.52 0.38 1.0\n As As17 1 0.48 0.4 0.12 1.0\n As As18 1 0.52 0.6 0.62 1.0\n As As19 1 0.1 0.98 0.37 1.0\n", "composition": "As16Mg4", "crystal_llm_rep": "5.5 5.5 16.1\n90 90 90\nMg\n0.80 0.80 0.50\nMg\n0.70 0.30 0.75\nMg\n0.30 0.70 0.25\nMg\n0.20 0.20 0.00\nAs\n0.40 0.48 0.88\nAs\n0.90 0.02 0.87\nAs\n0.98 0.10 0.63\nAs\n0.02 0.90 0.13\nAs\n0.68 0.07 0.20\nAs\n0.43 0.18 0.45\nAs\n0.57 0.82 0.95\nAs\n0.18 0.43 0.55\nAs\n0.82 0.57 0.05\nAs\n0.32 0.93 0.70\nAs\n0.07 0.68 0.80\nAs\n0.93 0.32 0.30\nAs\n0.60 0.52 0.38\nAs\n0.48 0.40 0.12\nAs\n0.52 0.60 0.62\nAs\n0.10 0.98 0.37", "composition_energy": 5.388000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00373", "zmatrix": "Sr\nSr 1 4.3\nSr 1 8.2 2 75\nSr 3 4.3 1 75 2 180\nSr 1 3.8 3 28 4 -59\nSr 3 3.8 5 48 1 0\nAl 6 3.5 5 59 4 -44\nAl 5 3.7 3 45 4 -96\nAl 5 3.5 6 59 2 44\nAl 6 3.7 1 45 7 -82\nP 9 2.4 5 61 1 -37\nP 5 3.2 1 60 11 -110\nP 9 2.4 2 54 6 -45\nP 10 2.4 7 29 1 -13\nP 7 2.4 4 54 5 45\nP 8 2.4 9 29 3 13\nP 6 3.2 3 60 13 -70\nP 7 2.4 6 61 3 37", "atoms_params": {}, "local_env": "C2/c\nSr (2e) [P][Sr][P].[P].[P].[P].[P]\nP (4f) [Al]P([Sr])([Sr])([Sr])[Sr].[Al]\nAl (4f) [P][Al]([P])([P])[P]\nSr (4f) [P][Al][P][Sr][P].[P].[P].[P]\nP (4f) [Sr][Al]P1([Al])([Sr])[Sr][Sr]1", "cif_p1": "data_Sr3(AlP2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.71\n_cell_length_b 8.36\n_cell_length_c 8.36\n_cell_angle_alpha 75.36\n_cell_angle_beta 89.1\n_cell_angle_gamma 89.1\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3(AlP2)2\n_chemical_formula_sum 'Sr6 Al4 P8'\n_cell_volume 453.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr12 1 0.54 0.01 0.75 1.0\n Sr Sr13 1 0.96 0.25 0.99 1.0\n Sr Sr14 1 0.46 0.99 0.25 1.0\n Sr Sr15 1 0.04 0.75 0.01 1.0\n Sr Sr16 1 0.25 0.4 0.6 1.0\n Sr Sr17 1 0.75 0.6 0.4 1.0\n Al Al0 1 0.42 0.42 0.17 1.0\n Al Al1 1 0.08 0.83 0.58 1.0\n Al Al2 1 0.58 0.58 0.83 1.0\n Al Al3 1 0.92 0.17 0.42 1.0\n P P4 1 0.48 0.3 0.94 1.0\n P P5 1 0.02 0.06 0.7 1.0\n P P6 1 0.92 0.58 0.74 1.0\n P P7 1 0.58 0.26 0.42 1.0\n P P8 1 0.08 0.42 0.26 1.0\n P P9 1 0.42 0.74 0.58 1.0\n P P10 1 0.98 0.94 0.3 1.0\n P P11 1 0.52 0.7 0.06 1.0\n", "composition": "Al4P8Sr6", "crystal_llm_rep": "6.7 8.4 8.4\n75 89 89\nSr\n0.54 0.01 0.75\nSr\n0.96 0.25 0.99\nSr\n0.46 0.99 0.25\nSr\n0.04 0.75 0.01\nSr\n0.25 0.40 0.60\nSr\n0.75 0.60 0.40\nAl\n0.42 0.42 0.17\nAl\n0.08 0.83 0.58\nAl\n0.58 0.58 0.83\nAl\n0.92 0.17 0.42\nP\n0.48 0.30 0.94\nP\n0.02 0.06 0.70\nP\n0.92 0.58 0.74\nP\n0.58 0.26 0.42\nP\n0.08 0.42 0.26\nP\n0.42 0.74 0.58\nP\n0.98 0.94 0.30\nP\n0.52 0.70 0.06", "composition_energy": 5.869999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00382", "zmatrix": "Ce\nHg 1 3.4\nHg 2 2.9 1 64", "atoms_params": {}, "local_env": "P6/mmm\nCe (1a) [Hg]12[Hg]3[Ce]4562[Hg]1[Hg@]15[Hg@]6([Hg]34)[Ce]2341[Hg@]15[Hg@@]64[Ce]4785[Hg@]2([Hg@]34[Hg]68)[Hg]17\nHg (2d) [Hg]12[Ce@@]34[Ce@@]56[Hg]783[Ce@]31[Ce]197[Hg]7%103[Ce]3%112[Hg]245[Hg]8173[Ce]%10%112[Hg]69", "cif_p1": "data_CeHg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 5.09\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeHg2\n_chemical_formula_sum 'Ce1 Hg2'\n_cell_volume 76.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.33 0.67 0.5 1.0\n Hg Hg2 1 0.67 0.33 0.5 1.0\n", "composition": "CeHg2", "crystal_llm_rep": "5.1 5.1 3.4\n90 90 120\nCe\n0.00 0.00 0.00\nHg\n0.33 0.67 0.50\nHg\n0.67 0.33 0.50", "composition_energy": 0.783, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00395", "zmatrix": "Rb\nRb 1 5.2\nNb 1 4.5 2 54\nCl 3 2.4 1 56 2 61\nCl 4 5.2 1 89 2 89\nCl 1 3.6 5 33 4 92\nCl 1 3.6 2 44 5 30\nCl 2 3.6 4 63 5 37\nCl 3 2.4 4 90 2 -45", "atoms_params": {}, "local_env": "I4/mmm\nNb (1a) Cl[Nb](Cl)(Cl)(Cl)(Cl)Cl\nRb (2d) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (2e) Cl[Nb]\nCl (4h) Cl[Nb]", "cif_p1": "data_Rb2NbCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.26\n_cell_length_b 7.26\n_cell_length_c 7.26\n_cell_angle_alpha 91.78\n_cell_angle_beta 118.98\n_cell_angle_gamma 118.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2NbCl6\n_chemical_formula_sum 'Rb2 Nb1 Cl6'\n_cell_volume 274.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.75 0.25 1.0\n Rb Rb1 1 0.5 0.25 0.75 1.0\n Nb Nb2 1 0.0 0.0 0.0 1.0\n Cl Cl3 1 0.0 0.24 0.24 1.0\n Cl Cl4 1 0.0 0.76 0.76 1.0\n Cl Cl5 1 0.0 0.77 0.23 1.0\n Cl Cl6 1 0.53 0.77 0.77 1.0\n Cl Cl7 1 0.0 0.23 0.77 1.0\n Cl Cl8 1 0.47 0.23 0.23 1.0\n", "composition": "Cl6NbRb2", "crystal_llm_rep": "7.3 7.3 7.3\n91 118 118\nRb\n0.50 0.75 0.25\nRb\n0.50 0.25 0.75\nNb\n0.00 0.00 0.00\nCl\n0.00 0.24 0.24\nCl\n0.00 0.76 0.76\nCl\n0.00 0.77 0.23\nCl\n0.53 0.77 0.77\nCl\n0.00 0.23 0.77\nCl\n0.47 0.23 0.23", "composition_energy": 1.5010000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00404", "zmatrix": "Cr\nTe 1 5.0\nTe 2 3.9 1 59\nTe 1 2.7 3 56 2 133\nTe 1 2.8 3 38 2 -70\nAu 5 3.3 1 89 2 89", "atoms_params": {}, "local_env": "P2/m\nAu (1a) [Te][Au]([Te])([Te])[Te].[Te].[Te]\nCr (1f) [Te][Cr]([Te])([Te])([Te])([Te])[Te]\nTe (2m) [Cr][Te][Cr].[Te].[Te].[Te].[Au]\nTe (2n) [Au][Te][Au].[Cr].[Te].[Te]", "cif_p1": "data_CrTe4Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 5.56\n_cell_length_c 7.57\n_cell_angle_alpha 90.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrTe4Au\n_chemical_formula_sum 'Cr1 Te4 Au1'\n_cell_volume 171.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5 0.0 0.5 1.0\n Te Te1 1 0.5 0.78 0.18 1.0\n Te Te2 1 0.0 0.71 0.62 1.0\n Te Te3 1 0.5 0.22 0.82 1.0\n Te Te4 1 0.0 0.29 0.38 1.0\n Au Au5 1 0.0 0.0 0.0 1.0\n", "composition": "AuCrTe4", "crystal_llm_rep": "4.1 5.6 7.6\n90 90 90\nCr\n0.50 0.00 0.50\nTe\n0.50 0.78 0.18\nTe\n0.00 0.71 0.62\nTe\n0.50 0.22 0.82\nTe\n0.00 0.29 0.38\nAu\n0.00 0.00 0.00", "composition_energy": 1.6460000000000001, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-00409", "zmatrix": "Zr\nZr 1 3.5\nZr 1 3.5 2 62\nZr 3 3.5 2 60 1 180\nO 3 2.1 4 86 2 -164\nO 4 2.1 3 36 5 83\nO 4 2.2 2 37 6 132\nO 2 2.2 1 40 3 45\nO 3 2.2 4 40 2 -45\nO 1 2.2 3 37 8 152\nO 1 2.1 2 36 8 158\nO 2 2.1 11 83 8 108", "atoms_params": {}, "local_env": "P2_1/c\nO (4e) O=[Zr]1O[Zr]2O[Zr]3O[Zr](O1)(O2)O3\nZr (4e) [O][Zr]([O])([O])([O])([O])[O].[O]\nO (4e) [O][Zr]1O[Zr]([O])O[Zr](O1)([O])[O]", "cif_p1": "data_ZrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 5.27\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 100.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrO2\n_chemical_formula_sum 'Zr4 O8'\n_cell_volume 147.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.72 0.96 0.79 1.0\n Zr Zr1 1 0.72 0.54 0.29 1.0\n Zr Zr2 1 0.28 0.46 0.71 1.0\n Zr Zr3 1 0.28 0.04 0.21 1.0\n O O4 1 0.06 0.18 0.85 1.0\n O O5 1 0.06 0.32 0.35 1.0\n O O6 1 0.55 0.26 0.02 1.0\n O O7 1 0.45 0.76 0.48 1.0\n O O8 1 0.55 0.24 0.52 1.0\n O O9 1 0.45 0.74 0.98 1.0\n O O10 1 0.94 0.68 0.65 1.0\n O O11 1 0.94 0.82 0.15 1.0\n", "composition": "O8Zr4", "crystal_llm_rep": "5.2 5.3 5.4\n90 100 90\nZr\n0.72 0.96 0.79\nZr\n0.72 0.54 0.29\nZr\n0.28 0.46 0.71\nZr\n0.28 0.04 0.21\nO\n0.06 0.18 0.85\nO\n0.06 0.32 0.35\nO\n0.55 0.26 0.02\nO\n0.45 0.76 0.48\nO\n0.55 0.24 0.52\nO\n0.45 0.74 0.98\nO\n0.94 0.68 0.65\nO\n0.94 0.82 0.15", "composition_energy": 0.7560000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00423", "zmatrix": "Ca\nCa 1 7.6\nCa 2 4.1 1 53\nCa 1 4.1 2 53 3 -180\nMg 3 5.9 2 70 4 -104\nMg 5 3.2 3 35 2 -159\nMg 4 3.5 2 35 3 105\nMg 7 3.2 3 33 4 0\nSi 7 2.7 8 54 4 67\nSi 5 2.7 6 54 2 -9\nSi 8 2.7 3 57 2 74\nSi 1 3.5 4 56 8 -114\nO 9 1.7 8 52 1 -25\nO 12 1.7 4 29 13 -122\nO 11 1.7 3 53 8 -129\nO 10 1.7 5 52 6 133\nO 11 1.7 8 52 2 25\nO 10 1.7 6 52 3 25\nO 9 1.7 7 52 4 -54\nO 12 1.7 14 106 1 -93\nO 3 2.3 18 87 10 43\nO 9 1.7 7 51 8 53\nO 4 2.3 14 87 12 -43\nO 11 1.7 8 51 15 90\nO 12 1.6 1 40 20 127\nO 7 2.2 8 43 4 -53\nO 10 1.6 2 40 16 -127\nO 8 2.2 3 45 24 85", "atoms_params": {}, "local_env": "Pnma\nMg (4a) [O][Mg][O].[O].[O].[O].[O]\nO (4c) [Mg]O[Si].[Mg]\nO (4c) [Mg][Si]O[Mg].[Ca]\nCa (4c) [O][Ca][O].[O].[O].[O].[O]\nSi (4c) [O][Si]([O])([O])[O]\nO (8d) [Mg]O[Si].[Ca]", "cif_p1": "data_CaMgSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 6.43\n_cell_length_c 11.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMgSiO4\n_chemical_formula_sum 'Ca4 Mg4 Si4 O16'\n_cell_volume 351.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca24 1 0.02 0.75 0.72 1.0\n Ca Ca25 1 0.98 0.25 0.28 1.0\n Ca Ca26 1 0.48 0.75 0.22 1.0\n Ca Ca27 1 0.52 0.25 0.78 1.0\n Mg Mg16 1 0.0 0.0 0.0 1.0\n Mg Mg17 1 0.0 0.5 0.0 1.0\n Mg Mg18 1 0.5 0.0 0.5 1.0\n Mg Mg19 1 0.5 0.5 0.5 1.0\n Si Si20 1 0.09 0.25 0.58 1.0\n Si Si21 1 0.41 0.25 0.08 1.0\n Si Si22 1 0.91 0.75 0.42 1.0\n Si Si23 1 0.59 0.75 0.92 1.0\n O O0 1 0.23 0.46 0.65 1.0\n O O1 1 0.73 0.54 0.85 1.0\n O O2 1 0.77 0.96 0.35 1.0\n O O3 1 0.27 0.04 0.15 1.0\n O O4 1 0.77 0.54 0.35 1.0\n O O5 1 0.27 0.46 0.15 1.0\n O O6 1 0.23 0.04 0.65 1.0\n O O7 1 0.73 0.96 0.85 1.0\n O O8 1 0.75 0.75 0.05 1.0\n O O9 1 0.25 0.25 0.45 1.0\n O O10 1 0.25 0.25 0.95 1.0\n O O11 1 0.75 0.75 0.55 1.0\n O O12 1 0.25 0.75 0.92 1.0\n O O13 1 0.75 0.25 0.58 1.0\n O O14 1 0.75 0.25 0.08 1.0\n O O15 1 0.25 0.75 0.42 1.0\n", "composition": "Ca4Mg4O16Si4", "crystal_llm_rep": "4.9 6.4 11.2\n90 90 90\nCa\n0.02 0.75 0.72\nCa\n0.98 0.25 0.28\nCa\n0.48 0.75 0.22\nCa\n0.52 0.25 0.78\nMg\n0.00 0.00 0.00\nMg\n0.00 0.50 0.00\nMg\n0.50 0.00 0.50\nMg\n0.50 0.50 0.50\nSi\n0.09 0.25 0.58\nSi\n0.41 0.25 0.08\nSi\n0.91 0.75 0.42\nSi\n0.59 0.75 0.92\nO\n0.23 0.46 0.65\nO\n0.73 0.54 0.85\nO\n0.77 0.96 0.35\nO\n0.27 0.04 0.15\nO\n0.77 0.54 0.35\nO\n0.27 0.46 0.15\nO\n0.23 0.04 0.65\nO\n0.73 0.96 0.85\nO\n0.75 0.75 0.05\nO\n0.25 0.25 0.45\nO\n0.25 0.25 0.95\nO\n0.75 0.75 0.55\nO\n0.25 0.75 0.92\nO\n0.75 0.25 0.58\nO\n0.75 0.25 0.08\nO\n0.25 0.75 0.42", "composition_energy": 2.897514563106797, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00424", "zmatrix": "Ca\nCa 1 3.4\nCa 1 3.4 2 61\nCa 2 3.4 1 61 3 180\nCo 1 3.1 3 60 2 171\nCo 2 3.1 4 60 1 -171\nN 5 1.8 3 43 1 61\nN 6 1.8 4 43 2 -61\nN 1 2.4 4 47 2 -65\nN 2 2.4 3 47 1 65", "atoms_params": {}, "local_env": "C2/m\nN (2i) [Ca][Co]1[Co][N]1([Ca])[Ca]\nN (2i) [Ca][N]1([Ca][Ca]1)[Co]1[Ca][Ca]1\nCa (2i) [N][Ca][N].[N].[N]\nCa (2i) [N][Ca][N][Co].[N][Co].[N].[N]\nCo (2i) [N][Co]([N])[N]", "cif_p1": "data_Ca2CoN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 5.94\n_cell_length_c 6.47\n_cell_angle_alpha 65.33\n_cell_angle_beta 67.52\n_cell_angle_gamma 65.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2CoN2\n_chemical_formula_sum 'Ca4 Co2 N4'\n_cell_volume 151.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.68 0.24 0.4 1.0\n Ca Ca1 1 0.32 0.76 0.6 1.0\n Ca Ca2 1 0.04 0.69 0.23 1.0\n Ca Ca3 1 0.96 0.31 0.77 1.0\n Co Co4 1 0.38 0.12 0.12 1.0\n Co Co5 1 0.62 0.88 0.88 1.0\n N N6 1 0.19 0.24 0.38 1.0\n N N7 1 0.81 0.76 0.62 1.0\n N N8 1 0.48 0.24 0.8 1.0\n N N9 1 0.52 0.76 0.2 1.0\n", "composition": "Ca4Co2N4", "crystal_llm_rep": "4.9 5.9 6.5\n65 67 65\nCa\n0.68 0.24 0.40\nCa\n0.32 0.76 0.60\nCa\n0.04 0.69 0.23\nCa\n0.96 0.31 0.77\nCo\n0.38 0.12 0.12\nCo\n0.62 0.88 0.88\nN\n0.19 0.24 0.38\nN\n0.81 0.76 0.62\nN\n0.48 0.24 0.80\nN\n0.52 0.76 0.20", "composition_energy": 1.2559999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00426", "zmatrix": "Ir\nIr 1 4.3\nIr 1 4.3 2 60\nSe 1 2.5 2 66 3 145\nSe 2 2.5 3 66 4 126\nSe 3 2.5 1 66 4 109\nSe 3 2.5 1 31 2 19\nSe 7 2.6 6 75 5 -66\nSe 2 2.5 5 86 4 48\nSe 1 2.5 6 58 4 -61\nSe 3 2.5 5 58 6 -61", "atoms_params": {}, "local_env": "R-3\nSe (2c) [Ir][Se][Ir].[Se].[Ir]\nIr (3e) [Se][Ir]([Se])([Se])([Se])([Se])[Se]\nSe (6f) [Se][Se][Ir].[Se].[Se].[Ir]", "cif_p1": "data_Ir3Se8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 6.06\n_cell_length_c 6.06\n_cell_angle_alpha 90.49\n_cell_angle_beta 90.49\n_cell_angle_gamma 90.49\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir3Se8\n_chemical_formula_sum 'Ir3 Se8'\n_cell_volume 222.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir8 1 0.5 0.0 0.5 1.0\n Ir Ir9 1 0.0 0.5 0.5 1.0\n Ir Ir10 1 0.5 0.5 0.0 1.0\n Se Se0 1 0.38 0.12 0.88 1.0\n Se Se1 1 0.12 0.88 0.38 1.0\n Se Se2 1 0.88 0.38 0.12 1.0\n Se Se3 1 0.37 0.37 0.37 1.0\n Se Se4 1 0.63 0.63 0.63 1.0\n Se Se5 1 0.12 0.62 0.88 1.0\n Se Se6 1 0.88 0.12 0.62 1.0\n Se Se7 1 0.62 0.88 0.12 1.0\n", "composition": "Ir3Se8", "crystal_llm_rep": "6.1 6.1 6.1\n90 90 90\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.00\nSe\n0.38 0.12 0.88\nSe\n0.12 0.88 0.38\nSe\n0.88 0.38 0.12\nSe\n0.37 0.37 0.37\nSe\n0.63 0.63 0.63\nSe\n0.12 0.62 0.88\nSe\n0.88 0.12 0.62\nSe\n0.62 0.88 0.12", "composition_energy": 2.5469999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00467", "zmatrix": "Mn\nMn 1 4.3\nMn 2 2.7 1 72\nNb 3 2.9 1 81 2 139\nNb 1 2.9 2 44 3 70\nNb 2 2.9 5 69 1 100\nGe 1 2.5 2 30 6 41\nGe 3 2.4 2 57 5 -68\nGe 3 2.5 1 30 5 110", "atoms_params": {}, "local_env": "P-62m\nGe (1b) [Mn@@]123[Nb@@]45[Mn]673[Mn]382[Nb@]21[Mn@@]14[Mn]495[Mn]21([Ge]634)[Nb]789\nGe (2c) [Nb@]123[Nb@]45[Nb@@]61[Mn]172[Nb@@]28[Mn]956[Ge@]51[Mn]134[Nb]725[Nb@]891\nMn (3f) [Nb]12[Nb]3[Nb@@]45[Ge@@]67[Mn]89%102[Mn]2%11%12%1336[Ge@]31[Nb]8[Nb]123[Ge@@]5%13[Nb@@]21[Ge@]9%11[Mn]47%10%122\nNb (3g) [Mn]1[Ge]2[Mn]3[Mn]4[Ge]1[Nb]152[Mn]2[Ge]1[Mn]1[Ge@@]34[Mn]1[Ge]52", "cif_p1": "data_MnNbGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43\n_cell_length_b 6.43\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNbGe\n_chemical_formula_sum 'Mn3 Nb3 Ge3'\n_cell_volume 133.82\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.76 0.76 0.0 1.0\n Mn Mn1 1 0.24 0.0 0.0 1.0\n Mn Mn2 1 0.0 0.24 0.0 1.0\n Nb Nb6 1 0.0 0.58 0.5 1.0\n Nb Nb7 1 0.42 0.42 0.5 1.0\n Nb Nb8 1 0.58 0.0 0.5 1.0\n Ge Ge3 1 0.67 0.33 0.0 1.0\n Ge Ge4 1 0.0 0.0 0.5 1.0\n Ge Ge5 1 0.33 0.67 0.0 1.0\n", "composition": "Ge3Mn3Nb3", "crystal_llm_rep": "6.4 6.4 3.7\n90 90 120\nMn\n0.76 0.76 0.00\nMn\n0.24 0.00 0.00\nMn\n0.00 0.24 0.00\nNb\n0.00 0.58 0.50\nNb\n0.42 0.42 0.50\nNb\n0.58 0.00 0.50\nGe\n0.67 0.33 0.00\nGe\n0.00 0.00 0.50\nGe\n0.33 0.67 0.00", "composition_energy": 1.353, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00469", "zmatrix": "U\nU 1 4.9\nP 2 2.9 1 110\nP 3 2.7 2 62 1 102\nSe 1 2.9 2 37 3 149\nSe 2 2.9 1 37 5 -180", "atoms_params": {}, "local_env": "P4/nmm\nP (2a) [P]1[U@]23[P][U@@]45[U@@]61[P@@]34[U@]2([P]6)[P]5\nU (2c) [P][U]([Se])([Se])([P])([P])[P].[Se].[Se].[Se]\nSe (2c) [Se]1[U]2[U@@]34[Se][U@@]51[Se][U]4[U@@]2([Se]5)[Se]3", "cif_p1": "data_UPSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 8.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UPSe\n_chemical_formula_sum 'U2 P2 Se2'\n_cell_volume 124.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.75 0.75 0.75 1.0\n U U5 1 0.25 0.25 0.25 1.0\n P P0 1 0.25 0.75 0.0 1.0\n P P1 1 0.75 0.25 0.0 1.0\n Se Se2 1 0.25 0.25 0.63 1.0\n Se Se3 1 0.75 0.75 0.37 1.0\n", "composition": "P2Se2U2", "crystal_llm_rep": "3.9 3.9 8.3\n90 90 90\nU\n0.75 0.75 0.75\nU\n0.25 0.25 0.25\nP\n0.25 0.75 0.00\nP\n0.75 0.25 0.00\nSe\n0.25 0.25 0.63\nSe\n0.75 0.75 0.37", "composition_energy": 1.2359999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00471", "zmatrix": "Mg\nRh 1 6.8\nF 1 2.0 2 55\nF 1 2.0 3 90 2 45\nF 1 2.0 4 90 3 -89\nF 1 2.0 3 90 5 91\nF 1 2.0 4 90 6 -132\nF 1 2.0 6 90 7 89", "atoms_params": {}, "local_env": "R-3\nRh (1a) F[Rh](F)(F)(F)(F)F\nMg (1b) F[Mg]F.[F].[F].[F].[F]\nF (6f) F[Rh].[Mg]", "cif_p1": "data_MgRhF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 5.45\n_cell_angle_alpha 56.53\n_cell_angle_beta 56.53\n_cell_angle_gamma 56.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRhF6\n_chemical_formula_sum 'Mg1 Rh1 F6'\n_cell_volume 105.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.5 0.5 0.5 1.0\n Rh Rh7 1 0.0 0.0 0.0 1.0\n F F0 1 0.37 0.12 0.76 1.0\n F F1 1 0.12 0.76 0.37 1.0\n F F2 1 0.24 0.63 0.88 1.0\n F F3 1 0.88 0.24 0.63 1.0\n F F4 1 0.63 0.88 0.24 1.0\n F F5 1 0.76 0.37 0.12 1.0\n", "composition": "F6MgRh", "crystal_llm_rep": "5.5 5.5 5.5\n56 56 56\nMg\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nF\n0.37 0.12 0.76\nF\n0.12 0.76 0.37\nF\n0.24 0.63 0.88\nF\n0.88 0.24 0.63\nF\n0.63 0.88 0.24\nF\n0.76 0.37 0.12", "composition_energy": 0.46399999999999997, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-00478", "zmatrix": "Co\nPt 1 9.0\nO 2 2.0 1 0\nO 1 7.0 3 180 2 90", "atoms_params": {}, "local_env": "R-3m\nPt (1a) [O][Pt][O]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co].[Co].[Pt]", "cif_p1": "data_CoPtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.2\n_cell_length_c 6.2\n_cell_angle_alpha 26.6\n_cell_angle_beta 26.6\n_cell_angle_gamma 26.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPtO2\n_chemical_formula_sum 'Co1 Pt1 O2'\n_cell_volume 42.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co3 1 0.5 0.5 0.5 1.0\n Pt Pt1 1 1.0 1.0 1.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O2 1 0.11 0.11 0.11 1.0\n", "composition": "CoO2Pt", "crystal_llm_rep": "6.2 6.2 6.2\n26 26 26\nCo\n0.50 0.50 0.50\nPt\n1.00 1.00 1.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", "composition_energy": 0.214, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00481", "zmatrix": "Sc\nSc 1 3.3\nSi 2 3.3 1 61\nSi 1 3.4 2 61 3 73\nO 4 1.6 2 89 3 88\nO 3 1.6 2 35 1 147\nO 3 1.6 1 35 6 -129\nO 4 1.6 5 110 1 116\nO 3 1.6 6 108 7 118\nO 4 1.6 1 29 2 -11\nO 3 1.6 9 103 4 0", "atoms_params": {}, "local_env": "C2/m\nO (1c) [Si]O[Si]\nSc (2g) [O][Sc]([O])([O])([O])([O])[O]\nSi (2i) [O][Si]([O])([O])[O]\nO (2i) [Si]O[Sc].[Sc]\nO (4j) [Si]O[Sc].[Sc]", "cif_p1": "data_Sc2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 105.29\n_cell_angle_beta 97.77\n_cell_angle_gamma 97.77\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2Si2O7\n_chemical_formula_sum 'Sc2 Si2 O7'\n_cell_volume 130.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc9 1 0.0 0.31 0.69 1.0\n Sc Sc10 1 0.0 0.69 0.31 1.0\n Si Si7 1 0.41 0.22 0.22 1.0\n Si Si8 1 0.59 0.78 0.78 1.0\n O O0 1 0.79 0.92 0.61 1.0\n O O1 1 0.21 0.39 0.08 1.0\n O O2 1 0.21 0.08 0.39 1.0\n O O3 1 0.79 0.61 0.92 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.28 0.61 0.61 1.0\n O O6 1 0.72 0.39 0.39 1.0\n", "composition": "O7Sc2Si2", "crystal_llm_rep": "4.7 5.4 5.4\n105 97 97\nSc\n0.00 0.31 0.69\nSc\n0.00 0.69 0.31\nSi\n0.41 0.22 0.22\nSi\n0.59 0.78 0.78\nO\n0.79 0.92 0.61\nO\n0.21 0.39 0.08\nO\n0.21 0.08 0.39\nO\n0.79 0.61 0.92\nO\n0.50 0.00 0.00\nO\n0.28 0.61 0.61\nO\n0.72 0.39 0.39", "composition_energy": 0.7287572815533983, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00487", "zmatrix": "Zn\nZn 1 5.0\nZn 1 3.4 2 90\nZn 2 3.4 3 56 1 180\nS 1 3.2 2 86 3 122\nS 2 3.2 4 58 1 27\nS 1 3.2 3 58 6 121\nS 1 3.3 7 84 5 -32\nO 7 1.5 1 25 8 47\nO 8 1.5 9 81 1 -87\nO 5 1.5 1 89 8 -47\nO 6 1.5 4 25 3 43\nO 5 1.5 1 25 11 180\nO 6 1.5 2 25 12 180\nO 7 1.5 3 25 9 180\nO 8 1.5 10 114 11 -92\nO 8 1.5 10 109 16 -123\nO 1 2.3 3 43 9 103\nO 6 1.5 12 109 14 -123\nO 1 2.3 13 88 11 42\nO 8 1.5 1 32 10 143\nO 7 1.5 9 107 15 117\nO 6 1.5 1 32 3 11\nO 5 1.5 13 107 11 -117", "atoms_params": {}, "local_env": "Pnma\nZn (4a) [O][Zn]([O])([O])[O].[O].[O]\nO (4c) O=S\nO (4c) O=S\nS (4c) [O]S(=O)(=O)[O]\nO (8d) [S]O[Zn]", "cif_p1": "data_ZnSO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 6.83\n_cell_length_c 8.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSO4\n_chemical_formula_sum 'Zn4 S4 O16'\n_cell_volume 288.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn20 1 0.5 0.5 0.5 1.0\n Zn Zn21 1 0.0 0.5 0.0 1.0\n Zn Zn22 1 0.5 0.0 0.5 1.0\n Zn Zn23 1 0.0 0.0 0.0 1.0\n S S16 1 0.97 0.75 0.32 1.0\n S S17 1 0.47 0.25 0.18 1.0\n S S18 1 0.03 0.25 0.68 1.0\n S S19 1 0.53 0.75 0.82 1.0\n O O0 1 0.17 0.43 0.63 1.0\n O O1 1 0.67 0.57 0.87 1.0\n O O2 1 0.83 0.93 0.37 1.0\n O O3 1 0.33 0.07 0.13 1.0\n O O4 1 0.83 0.57 0.37 1.0\n O O5 1 0.33 0.43 0.13 1.0\n O O6 1 0.17 0.07 0.63 1.0\n O O7 1 0.67 0.93 0.87 1.0\n O O8 1 0.24 0.75 0.88 1.0\n O O9 1 0.74 0.25 0.62 1.0\n O O10 1 0.76 0.25 0.12 1.0\n O O11 1 0.26 0.75 0.38 1.0\n O O12 1 0.55 0.75 0.65 1.0\n O O13 1 0.05 0.25 0.85 1.0\n O O14 1 0.45 0.25 0.35 1.0\n O O15 1 0.95 0.75 0.15 1.0\n", "composition": "O16S4Zn4", "crystal_llm_rep": "4.8 6.8 8.7\n90 90 90\nZn\n0.50 0.50 0.50\nZn\n0.00 0.50 0.00\nZn\n0.50 0.00 0.50\nZn\n0.00 0.00 0.00\nS\n0.97 0.75 0.32\nS\n0.47 0.25 0.18\nS\n0.03 0.25 0.68\nS\n0.53 0.75 0.82\nO\n0.17 0.43 0.63\nO\n0.67 0.57 0.87\nO\n0.83 0.93 0.37\nO\n0.33 0.07 0.13\nO\n0.83 0.57 0.37\nO\n0.33 0.43 0.13\nO\n0.17 0.07 0.63\nO\n0.67 0.93 0.87\nO\n0.24 0.75 0.88\nO\n0.74 0.25 0.62\nO\n0.76 0.25 0.12\nO\n0.26 0.75 0.38\nO\n0.55 0.75 0.65\nO\n0.05 0.25 0.85\nO\n0.45 0.25 0.35\nO\n0.95 0.75 0.15", "composition_energy": 2.552000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00488", "zmatrix": "Na\nNa 1 3.0\nNa 1 4.5 2 70\nNa 3 3.9 2 64 1 -137\nNa 4 3.5 1 31 2 132\nNa 4 3.7 5 66 2 101\nAl 6 3.2 5 52 2 46\nAl 7 3.0 5 62 1 57\nP 6 2.9 4 83 5 109\nP 3 2.9 2 38 1 63\nP 5 2.9 3 49 4 -71\nP 7 2.4 4 25 6 101", "atoms_params": {}, "local_env": "Ibam\nAl (2a) [Na][P][Al]([P][Na])([P][Na])[P][Na]\nNa (2b) [Na][P].[Na][P].[Na][P].[Na].[Na].[Na].[Na].[P]\nNa (4j) [Na]P([Al]P([Na])[Na])[Al]P([Na])[Na].[Na][P][Na]\nP (4j) [Na][Al]P([Na])([Na])([Na])[Na].[Na][Al]", "cif_p1": "data_Na3AlP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 6.83\n_cell_length_c 8.05\n_cell_angle_alpha 115.12\n_cell_angle_beta 112.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3AlP2\n_chemical_formula_sum 'Na6 Al2 P4'\n_cell_volume 274.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.5 0.0 1.0\n Na Na1 1 0.25 0.5 0.0 1.0\n Na Na2 1 0.81 0.99 0.62 1.0\n Na Na3 1 0.31 0.62 0.61 1.0\n Na Na4 1 0.69 0.38 0.39 1.0\n Na Na5 1 0.19 0.01 0.38 1.0\n Al Al6 1 0.25 0.0 0.0 1.0\n Al Al7 1 0.75 0.0 0.0 1.0\n P P8 1 0.4 0.1 0.8 1.0\n P P9 1 0.6 0.9 0.2 1.0\n P P10 1 0.9 0.7 0.8 1.0\n P P11 1 0.1 0.3 0.2 1.0\n", "composition": "Al2Na6P4", "crystal_llm_rep": "6.1 6.8 8.0\n115 112 90\nNa\n0.75 0.50 0.00\nNa\n0.25 0.50 0.00\nNa\n0.81 0.99 0.62\nNa\n0.31 0.62 0.61\nNa\n0.69 0.38 0.39\nNa\n0.19 0.01 0.38\nAl\n0.25 0.00 0.00\nAl\n0.75 0.00 0.00\nP\n0.40 0.10 0.80\nP\n0.60 0.90 0.20\nP\n0.90 0.70 0.80\nP\n0.10 0.30 0.20", "composition_energy": 2.41, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00495", "zmatrix": "Li\nLi 1 3.1\nLi 2 3.2 1 85\nLi 3 3.1 1 49 2 -180\nC 3 2.9 4 58 1 -81\nC 1 2.9 2 58 3 81\nO 5 1.3 3 32 4 0\nO 6 1.3 1 32 2 0\nO 3 2.0 2 38 7 127\nO 4 2.0 7 110 5 48\nO 1 2.0 4 38 8 -127\nO 2 2.0 8 110 9 -120", "atoms_params": {}, "local_env": "C2/c\nO (2e) [C]=O\nC (2e) [O]C(=O)[O]\nO (4f) [C]=O\nLi (4f) [Li][O].[O].[O].[O]", "cif_p1": "data_Li2CO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 6.35\n_cell_angle_alpha 69.38\n_cell_angle_beta 69.38\n_cell_angle_gamma 61.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CO3\n_chemical_formula_sum 'Li4 C2 O6'\n_cell_volume 122.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.65 0.75 0.16 1.0\n Li Li1 1 0.25 0.35 0.34 1.0\n Li Li2 1 0.35 0.25 0.84 1.0\n Li Li3 1 0.75 0.65 0.66 1.0\n C C4 1 0.07 0.93 0.75 1.0\n C C5 1 0.93 0.07 0.25 1.0\n O O6 1 0.32 0.68 0.75 1.0\n O O7 1 0.68 0.32 0.25 1.0\n O O8 1 0.08 0.21 0.69 1.0\n O O9 1 0.79 0.92 0.81 1.0\n O O10 1 0.92 0.79 0.31 1.0\n O O11 1 0.21 0.08 0.19 1.0\n", "composition": "C2Li4O6", "crystal_llm_rep": "4.9 4.9 6.3\n69 69 61\nLi\n0.65 0.75 0.16\nLi\n0.25 0.35 0.34\nLi\n0.35 0.25 0.84\nLi\n0.75 0.65 0.66\nC\n0.07 0.93 0.75\nC\n0.93 0.07 0.25\nO\n0.32 0.68 0.75\nO\n0.68 0.32 0.25\nO\n0.08 0.21 0.69\nO\n0.79 0.92 0.81\nO\n0.92 0.79 0.31\nO\n0.21 0.08 0.19", "composition_energy": 0.6700000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00500", "zmatrix": "Th\nTi 1 8.3\nTi 1 3.6 2 16\nO 2 2.0 3 51 1 113\nO 3 2.0 4 74 2 0\nO 2 1.9 4 87 5 -130\nO 3 1.9 4 45 5 -130\nO 2 1.9 6 96 5 -37\nO 3 1.9 1 35 5 42", "atoms_params": {}, "local_env": "C2/m\nTh (1a) [O][Th]([O])([O])([O])([O])[O].[O].[O]\nTi (2i) [O][Ti]([O])([O])([O])([O])[O]\nO (2i) [O][Ti]O[Ti][O].O=[Ti]\nO (2i) [Ti]O[Th].[Th]\nO (2i) [Ti]O[Ti].[Th]", "cif_p1": "data_ThTi2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 5.34\n_cell_length_c 6.65\n_cell_angle_alpha 71.59\n_cell_angle_beta 73.19\n_cell_angle_gamma 68.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThTi2O6\n_chemical_formula_sum 'Th1 Ti2 O6'\n_cell_volume 118.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th8 1 0.0 0.0 0.0 1.0\n Ti Ti6 1 0.82 0.75 0.61 1.0\n Ti Ti7 1 0.18 0.25 0.39 1.0\n O O0 1 0.28 0.85 0.6 1.0\n O O1 1 0.72 0.15 0.4 1.0\n O O2 1 0.65 0.8 0.89 1.0\n O O3 1 0.02 0.64 0.31 1.0\n O O4 1 0.98 0.36 0.69 1.0\n O O5 1 0.35 0.2 0.11 1.0\n", "composition": "O6ThTi2", "crystal_llm_rep": "3.8 5.3 6.7\n71 73 68\nTh\n0.00 0.00 0.00\nTi\n0.82 0.75 0.61\nTi\n0.18 0.25 0.39\nO\n0.28 0.85 0.60\nO\n0.72 0.15 0.40\nO\n0.65 0.80 0.89\nO\n0.02 0.64 0.31\nO\n0.98 0.36 0.69\nO\n0.35 0.20 0.11", "composition_energy": 0.42, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00501", "zmatrix": "Y\nY 1 3.5\nSi 2 3.5 1 60\nSi 1 3.5 2 60 3 77\nO 4 1.6 2 87 3 88\nO 3 1.6 2 34 1 147\nO 3 1.6 1 34 6 -130\nO 4 1.6 5 110 1 109\nO 3 1.6 6 108 7 119\nO 4 1.6 2 30 1 8\nO 3 1.6 9 106 6 -120", "atoms_params": {}, "local_env": "C2/m\nO (1c) [Si]O[Si]\nY (2g) [O][Y]([O])([O])([O])([O])[O]\nSi (2i) [O][Si]([O])([O])[O]\nO (2i) [Si]O[Y].[Y]\nO (4j) [Si]O[Y]", "cif_p1": "data_Y2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79\n_cell_length_b 5.72\n_cell_length_c 5.72\n_cell_angle_alpha 105.34\n_cell_angle_beta 97.18\n_cell_angle_gamma 97.18\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Si2O7\n_chemical_formula_sum 'Y2 Si2 O7'\n_cell_volume 147.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y9 1 0.0 0.31 0.69 1.0\n Y Y10 1 0.0 0.69 0.31 1.0\n Si Si7 1 0.41 0.22 0.22 1.0\n Si Si8 1 0.59 0.78 0.78 1.0\n O O0 1 0.78 0.91 0.62 1.0\n O O1 1 0.22 0.38 0.09 1.0\n O O2 1 0.22 0.09 0.38 1.0\n O O3 1 0.78 0.62 0.91 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.29 0.62 0.62 1.0\n O O6 1 0.71 0.38 0.38 1.0\n", "composition": "O7Si2Y2", "crystal_llm_rep": "4.8 5.7 5.7\n105 97 97\nY\n0.00 0.31 0.69\nY\n0.00 0.69 0.31\nSi\n0.41 0.22 0.22\nSi\n0.59 0.78 0.78\nO\n0.78 0.91 0.62\nO\n0.22 0.38 0.09\nO\n0.22 0.09 0.38\nO\n0.78 0.62 0.91\nO\n0.50 0.00 0.00\nO\n0.29 0.62 0.62\nO\n0.71 0.38 0.38", "composition_energy": 0.8347572815533983, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00503", "zmatrix": "Sr\nSr 1 4.1\nSr 1 4.0 2 96\nSr 2 4.0 1 96 3 -180\nZn 2 3.1 3 17 1 126\nZn 1 3.2 3 57 5 -100\nZn 1 3.1 4 17 2 -126\nZn 2 3.2 4 57 7 100\nO 6 2.0 3 76 1 94\nO 8 2.0 4 76 2 -94\nO 5 2.0 2 57 1 54\nO 7 2.0 1 57 2 -54\nO 8 2.0 7 3 4 -39\nO 6 2.1 1 54 9 -107\nO 8 2.1 2 54 13 -128\nO 6 2.0 5 3 3 39", "atoms_params": {}, "local_env": "Pnma\nSr (4c) [O][Sr][O].[O].[O].[O].[O].[O]\nZn (4c) [O][Zn]([O])([O])[O]\nO (4c) [Sr]1[Sr][Zn]231O[Zn]([Sr]2)[Sr]3\nO (4c) [Sr]1[Sr][Zn]2O[Zn]1[Sr]2", "cif_p1": "data_SrZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 5.92\n_cell_length_c 11.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZnO2\n_chemical_formula_sum 'Sr4 Zn4 O8'\n_cell_volume 228.82\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr12 1 0.25 0.32 0.37 1.0\n Sr Sr13 1 0.75 0.68 0.63 1.0\n Sr Sr14 1 0.25 0.82 0.13 1.0\n Sr Sr15 1 0.75 0.18 0.87 1.0\n Zn Zn8 1 0.75 0.8 0.37 1.0\n Zn Zn9 1 0.75 0.3 0.13 1.0\n Zn Zn10 1 0.25 0.2 0.63 1.0\n Zn Zn11 1 0.25 0.7 0.87 1.0\n O O0 1 0.25 0.24 0.04 1.0\n O O1 1 0.75 0.76 0.96 1.0\n O O2 1 0.25 0.74 0.46 1.0\n O O3 1 0.75 0.26 0.54 1.0\n O O4 1 0.25 0.44 0.76 1.0\n O O5 1 0.75 0.06 0.26 1.0\n O O6 1 0.25 0.94 0.74 1.0\n O O7 1 0.75 0.56 0.24 1.0\n", "composition": "O8Sr4Zn4", "crystal_llm_rep": "3.4 5.9 11.5\n90 90 90\nSr\n0.25 0.32 0.37\nSr\n0.75 0.68 0.63\nSr\n0.25 0.82 0.13\nSr\n0.75 0.18 0.87\nZn\n0.75 0.80 0.37\nZn\n0.75 0.30 0.13\nZn\n0.25 0.20 0.63\nZn\n0.25 0.70 0.87\nO\n0.25 0.24 0.04\nO\n0.75 0.76 0.96\nO\n0.25 0.74 0.46\nO\n0.75 0.26 0.54\nO\n0.25 0.44 0.76\nO\n0.75 0.06 0.26\nO\n0.25 0.94 0.74\nO\n0.75 0.56 0.24", "composition_energy": 1.9160000000000008, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00505", "zmatrix": "Ag\nAg 1 3.1\nAg 2 4.5 1 93\nAg 3 3.1 1 53 2 -180\nS 2 3.4 4 41 3 87\nS 4 3.4 2 41 1 -87\nO 1 3.8 5 84 4 -80\nO 5 1.5 3 32 2 31\nO 5 1.5 4 32 8 161\nO 5 1.5 8 108 9 121\nO 3 3.8 8 104 6 -79\nO 6 1.5 1 32 4 -31\nO 6 1.5 12 108 3 -34\nO 6 1.5 2 32 12 -161", "atoms_params": {}, "local_env": "Fddd\nS (2a) [O]S(=O)(=O)[O]\nAg (4f) [O][Ag]([Ag])([Ag])[O].[O].[O].[O].[O]\nO (8h) O=S", "cif_p1": "data_Ag2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 6.39\n_cell_length_c 6.86\n_cell_angle_alpha 79.32\n_cell_angle_beta 65.47\n_cell_angle_gamma 63.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2SO4\n_chemical_formula_sum 'Ag4 S2 O8'\n_cell_volume 203.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag10 1 0.18 0.65 0.25 1.0\n Ag Ag11 1 0.57 0.85 0.25 1.0\n Ag Ag12 1 0.82 0.35 0.75 1.0\n Ag Ag13 1 0.43 0.15 0.75 1.0\n S S8 1 0.88 0.25 0.25 1.0\n S S9 1 0.12 0.75 0.75 1.0\n O O0 1 0.17 0.1 0.11 1.0\n O O1 1 0.88 0.4 0.39 1.0\n O O2 1 0.73 0.1 0.39 1.0\n O O3 1 0.72 0.4 0.11 1.0\n O O4 1 0.83 0.9 0.89 1.0\n O O5 1 0.12 0.6 0.61 1.0\n O O6 1 0.28 0.6 0.89 1.0\n O O7 1 0.27 0.9 0.61 1.0\n", "composition": "Ag4O8S2", "crystal_llm_rep": "5.7 6.4 6.9\n79 65 63\nAg\n0.18 0.65 0.25\nAg\n0.57 0.85 0.25\nAg\n0.82 0.35 0.75\nAg\n0.43 0.15 0.75\nS\n0.88 0.25 0.25\nS\n0.12 0.75 0.75\nO\n0.17 0.10 0.11\nO\n0.88 0.40 0.39\nO\n0.73 0.10 0.39\nO\n0.72 0.40 0.11\nO\n0.83 0.90 0.89\nO\n0.12 0.60 0.61\nO\n0.28 0.60 0.89\nO\n0.27 0.90 0.61", "composition_energy": 1.1720000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00513", "zmatrix": "Y\nY 1 5.2\nY 1 5.6 2 62\nAl 1 3.2 3 32 2 -130\nAl 4 2.7 1 67 3 -83\nAl 1 3.3 2 38 4 -90\nAl 2 3.3 3 54 6 -115\nAl 7 2.7 2 63 6 174\nAl 6 2.7 2 63 1 49\nAl 7 2.7 2 63 3 -41\nAl 5 2.7 1 63 4 98\nAl 4 2.7 10 30 6 -33\nNi 7 2.5 8 57 2 75\nNi 6 2.5 9 57 2 -75\nNi 5 2.5 11 57 1 -75\nNi 6 2.5 9 57 14 -86\nNi 7 2.5 6 25 10 52\nNi 5 2.5 6 25 4 -52", "atoms_params": {}, "local_env": "P6/mmm\nY (1a) [Al@@]123[Al@]45[Ni]6783[Ni]39%102[Al@]21[Al@]1%11[Ni]%12%132[Al@]29[Al@@]63[Al@]38[Ni]685[Al@]54[Al@@]41[Ni]19%145[Y]7%10%126[Ni]5%1149[Al@]%132[Al@@]%145[Al@]381\nY (2d) [Al]1234[Al]567[Ni]893[Al]32[Al]2%10%11[Al]%121[Ni]145[Al]46[Al]56%13[Al]78[Ni]786[Y]6%1491[Ni]12%12[Al]29%11[Ni]3%106[Al]79[Al]3%138[Ni]45%14[Al]123\nAl (3f) [Al]123[Ni]4567[Ni]89%101[Y]1%112[Y]2%12%10[Al]%1068[Y]685[Y]534[Al]34%11[Al]%1179%10[Ni]7123[Ni]654%11[Al]%1287\nAl (6k) [Al]123[Y]456[Ni]7893[Ni]3%10%112[Y]2%121[Al]14[Ni]4%13%146[Al]6%1557[Y]58%10[Al]7832[Ni]%1214([Al]9%11%1367)[Y]%14%1558\nNi (6l) [Ni]123[Al]4567[Al]89%102[Y]2%11%121[Al]1%1334[Y]345[Y]568[Al]68%10%12[Ni]%10791[Al]1%11%133[Ni]26[Al]458%101", "cif_p1": "data_YAl3Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.02\n_cell_length_b 9.02\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAl3Ni2\n_chemical_formula_sum 'Y3 Al9 Ni6'\n_cell_volume 287.09\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y15 1 0.33 0.67 0.5 1.0\n Y Y16 1 0.67 0.33 0.5 1.0\n Y Y17 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.0 0.3 0.5 1.0\n Al Al1 1 0.0 0.5 0.0 1.0\n Al Al2 1 0.5 0.5 0.0 1.0\n Al Al3 1 0.5 0.0 0.0 1.0\n Al Al4 1 0.7 0.0 0.5 1.0\n Al Al5 1 0.7 0.7 0.5 1.0\n Al Al6 1 0.3 0.0 0.5 1.0\n Al Al7 1 0.0 0.7 0.5 1.0\n Al Al8 1 0.3 0.3 0.5 1.0\n Ni Ni9 1 0.82 0.18 0.0 1.0\n Ni Ni10 1 0.82 0.64 0.0 1.0\n Ni Ni11 1 0.18 0.82 0.0 1.0\n Ni Ni12 1 0.64 0.82 0.0 1.0\n Ni Ni13 1 0.36 0.18 0.0 1.0\n Ni Ni14 1 0.18 0.36 0.0 1.0\n", "composition": "Al9Ni6Y3", "crystal_llm_rep": "9.0 9.0 4.1\n90 90 119\nY\n0.33 0.67 0.50\nY\n0.67 0.33 0.50\nY\n0.00 0.00 0.00\nAl\n0.00 0.30 0.50\nAl\n0.00 0.50 0.00\nAl\n0.50 0.50 0.00\nAl\n0.50 0.00 0.00\nAl\n0.70 0.00 0.50\nAl\n0.70 0.70 0.50\nAl\n0.30 0.00 0.50\nAl\n0.00 0.70 0.50\nAl\n0.30 0.30 0.50\nNi\n0.82 0.18 0.00\nNi\n0.82 0.64 0.00\nNi\n0.18 0.82 0.00\nNi\n0.64 0.82 0.00\nNi\n0.36 0.18 0.00\nNi\n0.18 0.36 0.00", "composition_energy": 4.850999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00515", "zmatrix": "Na\nNa 1 7.5\nNa 1 8.7 2 66\nNa 2 3.3 1 47 3 45\nNa 1 3.3 4 31 2 57\nNa 3 3.3 1 20 4 177\nNa 4 3.3 2 60 5 -56\nNa 2 5.8 5 67 7 -120\nZr 1 3.3 7 45 4 46\nZr 2 3.3 5 45 8 27\nZr 10 3.3 8 60 5 -69\nZr 9 3.3 6 60 3 -1\nO 10 2.1 8 50 2 -52\nO 10 2.1 5 45 2 8\nO 9 2.1 6 50 1 52\nO 9 2.1 7 45 1 -8\nO 9 2.1 5 44 4 -62\nO 12 2.1 9 40 6 52\nO 10 2.1 7 44 14 -175\nO 11 2.1 10 40 8 -52\nO 9 2.2 1 47 17 -82\nO 9 2.2 12 41 4 -51\nO 10 2.2 2 47 19 82\nO 10 2.2 11 41 5 -2", "atoms_params": {}, "local_env": "C2/c\nNa (2d) [O][Na].[O].[O].[O].[O].[O]\nNa (2e) [O][Na].[O].[O].[O].[O].[O]\nZr (2e) [O][Zr]([O])([O])([O])([O])[O]\nZr (2e) [O][Zr]([O])([O])([O])([O])[O]\nO (4f) [Na][Zr]O[Zr].[Na][Na].[Na]\nO (4f) [Na][Zr]O[Zr].[Na][Na].[Na]\nO (4f) [Na][Zr]O[Zr].[Na][Na].[Na]\nNa (4f) [O][Na].[O].[O].[O].[O].[O]", "cif_p1": "data_Na2ZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69\n_cell_length_b 5.7\n_cell_length_c 11.24\n_cell_angle_alpha 85.06\n_cell_angle_beta 80.08\n_cell_angle_gamma 60.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2ZrO3\n_chemical_formula_sum 'Na8 Zr4 O12'\n_cell_volume 310.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.92 0.67 0.25 1.0\n Na Na1 1 0.08 0.33 0.75 1.0\n Na Na2 1 0.0 0.0 0.0 1.0\n Na Na3 1 0.5 0.0 0.5 1.0\n Na Na4 1 0.84 0.34 0.5 1.0\n Na Na5 1 0.32 0.34 0.0 1.0\n Na Na6 1 0.16 0.66 0.5 1.0\n Na Na7 1 0.68 0.66 1.0 1.0\n Zr Zr8 1 0.58 0.34 0.25 1.0\n Zr Zr9 1 0.42 0.66 0.75 1.0\n Zr Zr10 1 0.75 1.0 0.75 1.0\n Zr Zr11 1 0.25 0.0 0.25 1.0\n O O12 1 0.68 0.33 0.86 1.0\n O O13 1 0.49 0.33 0.64 1.0\n O O14 1 0.32 0.67 0.14 1.0\n O O15 1 0.51 0.67 0.36 1.0\n O O16 1 0.88 0.04 0.36 1.0\n O O17 1 0.58 0.04 0.14 1.0\n O O18 1 0.12 0.96 0.64 1.0\n O O19 1 0.42 0.96 0.86 1.0\n O O20 1 0.95 0.3 0.14 1.0\n O O21 1 0.25 0.3 0.36 1.0\n O O22 1 0.05 0.7 0.86 1.0\n O O23 1 0.75 0.7 0.64 1.0\n", "composition": "Na8O12Zr4", "crystal_llm_rep": "5.7 5.7 11.2\n85 80 60\nNa\n0.92 0.67 0.25\nNa\n0.08 0.33 0.75\nNa\n0.00 0.00 0.00\nNa\n0.50 0.00 0.50\nNa\n0.84 0.34 0.50\nNa\n0.32 0.34 0.00\nNa\n0.16 0.66 0.50\nNa\n0.68 0.66 1.00\nZr\n0.58 0.34 0.25\nZr\n0.42 0.66 0.75\nZr\n0.75 1.00 0.75\nZr\n0.25 0.00 0.25\nO\n0.68 0.33 0.86\nO\n0.49 0.33 0.64\nO\n0.32 0.67 0.14\nO\n0.51 0.67 0.36\nO\n0.88 0.04 0.36\nO\n0.58 0.04 0.14\nO\n0.12 0.96 0.64\nO\n0.42 0.96 0.86\nO\n0.95 0.30 0.14\nO\n0.25 0.30 0.36\nO\n0.05 0.70 0.86\nO\n0.75 0.70 0.64", "composition_energy": 1.2360000000000007, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00530", "zmatrix": "Cd\nCd 1 6.8\nCu 1 3.9 2 30\nCu 1 3.9 3 90 2 -55\nCu 2 3.9 3 60 4 -35\nCu 3 3.9 1 60 4 55\nGe 3 3.8 6 59 5 54\nGe 5 3.8 3 60 1 -71\nS 3 2.3 6 34 1 -42\nS 5 2.3 2 70 8 -90\nS 4 2.3 5 32 10 20\nS 8 2.3 3 33 9 -133\nS 8 2.3 5 35 1 41\nS 4 2.3 1 39 11 120\nS 7 2.3 4 34 6 -30\nS 7 2.3 5 34 3 30", "atoms_params": {}, "local_env": "Pmn2_1\nS (2a) [Cu]S([Cd])([Ge])[Cu]\nS (2a) [Cu]S([Cd])([Ge])[Cu]\nCd (2a) [S][Cd]([S])([S])[S]\nGe (2a) [S][Ge]([S])([S])[S]\nS (4b) [Cu]S([Cd])([Ge])[Cu]\nCu (4b) [S][Cu]([S])([S])[S]", "cif_p1": "data_CdCu2GeS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34\n_cell_length_b 6.6\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdCu2GeS4\n_chemical_formula_sum 'Cd2 Cu4 Ge2 S8'\n_cell_volume 325.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd14 1 0.51 0.84 0.5 1.0\n Cd Cd15 1 0.01 0.16 0.0 1.0\n Cu Cu8 1 0.01 0.67 0.25 1.0\n Cu Cu9 1 0.51 0.33 0.75 1.0\n Cu Cu10 1 0.51 0.33 0.25 1.0\n Cu Cu11 1 0.01 0.67 0.75 1.0\n Ge Ge12 1 0.01 0.18 0.5 1.0\n Ge Ge13 1 0.51 0.82 0.0 1.0\n S S0 1 0.1 0.84 0.5 1.0\n S S1 1 0.6 0.16 0.0 1.0\n S S2 1 0.65 0.21 0.5 1.0\n S S3 1 0.15 0.79 0.0 1.0\n S S4 1 0.64 0.65 0.23 1.0\n S S5 1 0.64 0.65 0.77 1.0\n S S6 1 0.14 0.35 0.73 1.0\n S S7 1 0.14 0.35 0.27 1.0\n", "composition": "Cd2Cu4Ge2S8", "crystal_llm_rep": "6.3 6.6 7.8\n90 90 90\nCd\n0.51 0.84 0.50\nCd\n0.01 0.16 0.00\nCu\n0.01 0.67 0.25\nCu\n0.51 0.33 0.75\nCu\n0.51 0.33 0.25\nCu\n0.01 0.67 0.75\nGe\n0.01 0.18 0.50\nGe\n0.51 0.82 0.00\nS\n0.10 0.84 0.50\nS\n0.60 0.16 0.00\nS\n0.65 0.21 0.50\nS\n0.15 0.79 0.00\nS\n0.64 0.65 0.23\nS\n0.64 0.65 0.77\nS\n0.14 0.35 0.73\nS\n0.14 0.35 0.27", "composition_energy": 3.426, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00534", "zmatrix": "Cs\nCs 1 5.3\nCa 2 4.6 1 77\nCl 3 2.7 1 0 2 180\nCl 2 3.5 1 46 4 -180\nCl 3 2.7 2 54 4 119\nCl 3 2.7 2 54 6 122", "atoms_params": {}, "local_env": "I4/mmm\nCa (1a) Cl[Ca]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (2c) Cl[Ca][Cs].[Cs][Ca][Cs].[Cs]\nCl (2e) Cl[Ca].[Cs]\nCs (2e) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]", "cif_p1": "data_Cs2CaCl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 9.56\n_cell_angle_alpha 106.52\n_cell_angle_beta 106.52\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2CaCl4\n_chemical_formula_sum 'Cs2 Ca1 Cl4'\n_cell_volume 258.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.36 0.36 0.71 1.0\n Cs Cs1 1 0.64 0.64 0.29 1.0\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Cl Cl3 1 0.16 0.16 0.31 1.0\n Cl Cl4 1 0.84 0.84 0.69 1.0\n Cl Cl5 1 0.0 0.5 0.0 1.0\n Cl Cl6 1 0.5 0.0 0.0 1.0\n", "composition": "CaCl4Cs2", "crystal_llm_rep": "5.4 5.4 9.6\n106 106 90\nCs\n0.36 0.36 0.71\nCs\n0.64 0.64 0.29\nCa\n0.00 0.00 0.00\nCl\n0.16 0.16 0.31\nCl\n0.84 0.84 0.69\nCl\n0.00 0.50 0.00\nCl\n0.50 0.00 0.00", "composition_energy": 1.236, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-00564", "zmatrix": "Sr\nSr 1 6.5\nSr 2 3.5 1 92\nSr 1 3.5 2 92 3 -180\nSr 1 3.6 2 28 3 -9\nSr 5 3.5 2 61 1 0\nSr 2 3.5 5 59 6 -74\nSr 1 3.5 6 59 5 74\nZr 5 3.4 7 59 3 -56\nZr 6 3.4 8 59 4 56\nN 9 2.1 5 51 3 111\nN 10 2.1 6 51 4 -111\nN 9 2.1 11 110 3 83\nN 10 2.1 12 110 4 -83\nN 9 2.1 7 51 2 -4\nN 10 2.1 8 51 1 4\nN 5 2.7 1 47 6 -60\nN 6 2.7 2 47 5 60", "atoms_params": {}, "local_env": "P-1\nSr (2i) [N][Sr][N].[N].[N]\nSr (2i) [N][Sr][N].[N].[N]\nSr (2i) [N][Sr][N][Sr].[N].[N].[N]\nSr (2i) [N][Sr][N][Sr].[N].[N].[N]\nZr (2i) [N][Zr]([N])([N])[N]\nN (2i) [Sr][N]1([Zr])[Sr][Sr]1\nN (2i) [Sr][Sr][N]([Zr][Sr])([Sr])[Sr]\nN (2i) [Sr][Zr]([N]1([Sr])[Sr][Sr]1)[Sr]\nN (2i) [Sr][Zr][N]1([Sr])[Sr][Sr]1.[Sr]", "cif_p1": "data_Sr4ZrN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51\n_cell_length_b 6.5\n_cell_length_c 9.81\n_cell_angle_alpha 71.13\n_cell_angle_beta 80.51\n_cell_angle_gamma 67.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4ZrN4\n_chemical_formula_sum 'Sr8 Zr2 N8'\n_cell_volume 363.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.74 0.61 0.18 1.0\n Sr Sr1 1 0.26 0.39 0.82 1.0\n Sr Sr2 1 0.75 0.24 0.99 1.0\n Sr Sr3 1 0.25 0.76 0.01 1.0\n Sr Sr4 1 0.73 0.48 0.57 1.0\n Sr Sr5 1 0.27 0.52 0.43 1.0\n Sr Sr6 1 0.24 0.95 0.6 1.0\n Sr Sr7 1 0.76 0.05 0.4 1.0\n Zr Zr8 1 0.72 0.85 0.76 1.0\n Zr Zr9 1 0.28 0.15 0.24 1.0\n N N10 1 0.98 0.7 0.62 1.0\n N N11 1 0.02 0.3 0.38 1.0\n N N12 1 0.86 0.85 0.94 1.0\n N N13 1 0.14 0.15 0.06 1.0\n N N14 1 0.52 0.64 0.8 1.0\n N N15 1 0.48 0.36 0.2 1.0\n N N16 1 0.48 0.83 0.37 1.0\n N N17 1 0.52 0.17 0.63 1.0\n", "composition": "N8Sr8Zr2", "crystal_llm_rep": "6.5 6.5 9.8\n71 80 67\nSr\n0.74 0.61 0.18\nSr\n0.26 0.39 0.82\nSr\n0.75 0.24 0.99\nSr\n0.25 0.76 0.01\nSr\n0.73 0.48 0.57\nSr\n0.27 0.52 0.43\nSr\n0.24 0.95 0.60\nSr\n0.76 0.05 0.40\nZr\n0.72 0.85 0.76\nZr\n0.28 0.15 0.24\nN\n0.98 0.70 0.62\nN\n0.02 0.30 0.38\nN\n0.86 0.85 0.94\nN\n0.14 0.15 0.06\nN\n0.52 0.64 0.80\nN\n0.48 0.36 0.20\nN\n0.48 0.83 0.37\nN\n0.52 0.17 0.63", "composition_energy": 2.569999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00572", "zmatrix": "Pr\nPr 1 6.2\nSi 2 3.2 1 81\nSi 1 3.2 2 81 3 -180\nSi 3 2.3 2 69 1 0\nSi 4 2.3 1 69 2 0\nAg 5 2.6 6 35 2 -89\nAg 6 2.6 5 35 7 180", "atoms_params": {}, "local_env": "Cmcm\nAg (2c) [Pr]1234[Pr]567[Si]893[Ag]3%101[Ag]1%11%129[Si]945[Ag@@]42[Si]23%11[Pr]35%10[Ag]681[Si]1%125[Ag@@]79[Pr]4231\nPr (2c) [Pr]1[Si]2[Si][Si]3[Ag@]45[Si]6[Si][Si]1[Si][Si]1[Ag@@]7([Si]([Si]2)[Ag@@]347)[Ag@@]561\nSi (2c) [Pr][Si]123[Pr@]45[Pr]673[Pr@]31[Ag@@]18[Si]9%102[Ag@@]41[Ag]569[Ag]738%10\nSi (2c) [Pr][Si]1[Pr]2[Si@]34[Si]1([Pr])([Pr])[Si]1[Pr@@]23[Pr]41", "cif_p1": "data_PrSi2Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.29\n_cell_length_c 9.08\n_cell_angle_alpha 103.66\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrSi2Ag\n_chemical_formula_sum 'Pr2 Si4 Ag2'\n_cell_volume 160.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.25 0.4 0.81 1.0\n Pr Pr1 1 0.75 0.6 0.19 1.0\n Si Si2 1 0.25 0.03 0.07 1.0\n Si Si3 1 0.75 0.97 0.93 1.0\n Si Si4 1 0.25 0.16 0.33 1.0\n Si Si5 1 0.75 0.84 0.67 1.0\n Ag Ag6 1 0.25 0.75 0.5 1.0\n Ag Ag7 1 0.75 0.25 0.5 1.0\n", "composition": "Ag2Pr2Si4", "crystal_llm_rep": "4.2 4.3 9.1\n103 90 90\nPr\n0.25 0.40 0.81\nPr\n0.75 0.60 0.19\nSi\n0.25 0.03 0.07\nSi\n0.75 0.97 0.93\nSi\n0.25 0.16 0.33\nSi\n0.75 0.84 0.67\nAg\n0.25 0.75 0.50\nAg\n0.75 0.25 0.50", "composition_energy": 0.6335145631067962, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00590", "zmatrix": "Rb\nRb 1 5.6\nRb 1 3.6 2 39\nRb 2 3.6 1 39 3 -180\nTa 2 3.6 3 70 4 -136\nTa 2 3.6 4 70 5 82\nTa 2 3.9 5 64 6 57\nTa 1 3.9 3 64 4 -67\nO 2 2.7 5 91 6 -91\nO 1 2.7 3 138 4 156\nO 6 1.9 7 2 2 -50\nO 8 2.0 1 53 4 78\nO 8 2.0 12 85 1 -47\nO 5 1.9 7 2 11 98\nO 8 1.8 3 41 4 -37\nO 7 1.8 4 41 3 37\nO 13 2.8 3 51 1 68\nO 5 2.0 14 90 3 -18\nO 6 2.0 11 90 4 18\nO 12 2.8 4 51 1 -68", "atoms_params": {}, "local_env": "C2/m\nTa (2g) [O][Ta]([O])([O])([O])([O])[O]\nRb (2h) [O][Rb].[O].[O].[O].[O].[O].[O].[O]\nO (2i) O=[Ta]\nRb (2i) [O][Rb].[O].[O].[O].[O].[O].[O].[O]\nTa (2i) [O][Ta]([O])([O])([O])([O])[O]\nO (2i) [Ta]1O[Ta]O[Ta]O1.[Rb]\nO (4j) [Ta]O[Ta]\nO (4j) [Ta]O[Ta]", "cif_p1": "data_RbTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.49\n_cell_length_b 6.49\n_cell_length_c 8.27\n_cell_angle_alpha 86.45\n_cell_angle_beta 86.45\n_cell_angle_gamma 82.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTaO3\n_chemical_formula_sum 'Rb4 Ta4 O12'\n_cell_volume 344.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb12 1 0.66 0.66 0.76 1.0\n Rb Rb13 1 0.34 0.34 0.24 1.0\n Rb Rb14 1 0.24 0.76 0.5 1.0\n Rb Rb15 1 0.76 0.24 0.5 1.0\n Ta Ta16 1 0.19 0.81 0.0 1.0\n Ta Ta17 1 0.81 0.19 0.0 1.0\n Ta Ta18 1 0.74 0.74 0.2 1.0\n Ta Ta19 1 0.26 0.26 0.8 1.0\n O O0 1 0.12 0.12 0.05 1.0\n O O1 1 0.88 0.88 0.95 1.0\n O O2 1 0.77 0.45 0.1 1.0\n O O3 1 0.55 0.23 0.9 1.0\n O O4 1 0.23 0.55 0.9 1.0\n O O5 1 0.45 0.77 0.1 1.0\n O O6 1 0.33 0.33 0.59 1.0\n O O7 1 0.67 0.67 0.41 1.0\n O O8 1 0.29 0.95 0.79 1.0\n O O9 1 0.05 0.71 0.21 1.0\n O O10 1 0.71 0.05 0.21 1.0\n O O11 1 0.95 0.29 0.79 1.0\n", "composition": "O12Rb4Ta4", "crystal_llm_rep": "6.5 6.5 8.3\n86 86 82\nRb\n0.66 0.66 0.76\nRb\n0.34 0.34 0.24\nRb\n0.24 0.76 0.50\nRb\n0.76 0.24 0.50\nTa\n0.19 0.81 0.00\nTa\n0.81 0.19 0.00\nTa\n0.74 0.74 0.20\nTa\n0.26 0.26 0.80\nO\n0.12 0.12 0.05\nO\n0.88 0.88 0.95\nO\n0.77 0.45 0.10\nO\n0.55 0.23 0.90\nO\n0.23 0.55 0.90\nO\n0.45 0.77 0.10\nO\n0.33 0.33 0.59\nO\n0.67 0.67 0.41\nO\n0.29 0.95 0.79\nO\n0.05 0.71 0.21\nO\n0.71 0.05 0.21\nO\n0.95 0.29 0.79", "composition_energy": 1.2040000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00595", "zmatrix": "Y\nY 1 3.6\nY 2 5.4 1 114\nY 3 3.6 2 66 1 0\nSi 2 2.8 3 70 1 159\nSi 1 2.8 2 52 4 -13\nSi 4 2.8 6 84 3 108\nSi 6 3.6 4 88 2 111\nSi 2 2.8 8 43 6 160\nSi 6 2.5 3 25 4 127\nSi 10 3.6 7 61 5 20\nSi 4 2.8 6 81 7 92\nMo 10 2.5 5 44 11 -41\nMo 9 2.5 8 44 6 55\nMo 6 2.5 12 44 8 41\nMo 7 2.5 11 44 10 -55\nMo 6 2.7 12 46 7 -51\nMo 7 2.7 11 46 10 58", "atoms_params": {}, "local_env": "P2_1/c\nMo (2d) [Mo]12[Si]345[Mo]6[Si]782[Mo]29%105[Si]5%111[Y]14[Y]43[Si]362[Y]28[Y]7%11[Si]6%102[Mo]5[Si]914[Mo]36\nY (4e) [Mo]12[Si]3[Y]4[Mo@]53[Si@@]36[Y]789%10[Si]1[Si@@]27[Mo]3[Si]%10[Mo]([Si]48)[Si@@]569\nSi (4e) [Mo]12[Y@]34[Y]5[Mo]678[Mo]9%101[Si]1%1126[Mo]263[Y]491[Y]7%102[Si]58%116\nMo (4e) [Si][Mo]1234[Si][Mo]5[Si]1[Si]2[Y]1[Si]3[Si@@]451\nSi (4e) [Y]12[Mo]345[Y]678[Mo@]93[Si]3%10%115[Si]5%121[Mo]123[Y]7%12([Mo]46%105)[Mo]89%111", "cif_p1": "data_Y2Si4Mo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.76\n_cell_length_b 6.87\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Si4Mo3\n_chemical_formula_sum 'Y4 Si8 Mo6'\n_cell_volume 304.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y8 1 0.06 0.19 0.83 1.0\n Y Y9 1 0.56 0.19 0.67 1.0\n Y Y10 1 0.94 0.81 0.17 1.0\n Y Y11 1 0.44 0.81 0.33 1.0\n Si Si0 1 0.87 0.09 0.46 1.0\n Si Si1 1 0.37 0.5 0.63 1.0\n Si Si2 1 0.13 0.5 0.13 1.0\n Si Si3 1 0.63 0.91 0.96 1.0\n Si Si4 1 0.87 0.5 0.87 1.0\n Si Si5 1 0.63 0.5 0.37 1.0\n Si Si6 1 0.37 0.09 0.04 1.0\n Si Si7 1 0.13 0.91 0.54 1.0\n Mo Mo12 1 0.75 0.25 0.16 1.0\n Mo Mo13 1 0.75 0.75 0.66 1.0\n Mo Mo14 1 0.25 0.75 0.84 1.0\n Mo Mo15 1 0.25 0.25 0.34 1.0\n Mo Mo16 1 0.0 0.5 0.5 1.0\n Mo Mo17 1 0.5 0.5 0.0 1.0\n", "composition": "Mo6Si8Y4", "crystal_llm_rep": "6.8 6.9 6.9\n90 90 108\nY\n0.06 0.19 0.83\nY\n0.56 0.19 0.67\nY\n0.94 0.81 0.17\nY\n0.44 0.81 0.33\nSi\n0.87 0.09 0.46\nSi\n0.37 0.50 0.63\nSi\n0.13 0.50 0.13\nSi\n0.63 0.91 0.96\nSi\n0.87 0.50 0.87\nSi\n0.63 0.50 0.37\nSi\n0.37 0.09 0.04\nSi\n0.13 0.91 0.54\nMo\n0.75 0.25 0.16\nMo\n0.75 0.75 0.66\nMo\n0.25 0.75 0.84\nMo\n0.25 0.25 0.34\nMo\n0.00 0.50 0.50\nMo\n0.50 0.50 0.00", "composition_energy": 1.7070291262135926, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00606", "zmatrix": "Th\nTh 1 5.6\nSi 2 3.1 1 79\nSi 1 3.1 2 79 3 -180\nSi 2 3.1 1 28 3 90\nSi 5 2.9 1 62 2 0\nNi 3 2.3 6 31 5 -50\nNi 4 2.3 5 31 6 50", "atoms_params": {}, "local_env": "Cmcm\nSi (2c) [Ni]1[Th]2[Th@@]34[Si]562[Si]271([Th][Si]37([Th]2)[Th]46)[Th]5\nTh (2c) [Si]1[Ni]2[Si]3[Si][Si]4[Ni]1[Si]1[Th]5634[Si]2[Ni]2[Si]6[Si][Si]5[Ni]1[Si]2\nNi (2c) [Th]12[Si]3[Th@]45[Si]672[Ni]283[Si]1[Th@@]16[Th]47([Si]52)[Si]81\nSi (2c) [Th][Si]123([Th])[Ni][Th@]45[Ni]2[Th@]5([Ni]1)[Ni]34", "cif_p1": "data_ThSi2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.15\n_cell_length_c 8.43\n_cell_angle_alpha 104.25\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSi2Ni\n_chemical_formula_sum 'Th2 Si4 Ni2'\n_cell_volume 139.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.25 0.39 0.79 1.0\n Th Th1 1 0.75 0.61 0.21 1.0\n Si Si2 1 0.25 0.04 0.08 1.0\n Si Si3 1 0.75 0.96 0.92 1.0\n Si Si4 1 0.25 0.75 0.5 1.0\n Si Si5 1 0.75 0.25 0.5 1.0\n Ni Ni6 1 0.25 0.18 0.36 1.0\n Ni Ni7 1 0.75 0.82 0.64 1.0\n", "composition": "Ni2Si4Th2", "crystal_llm_rep": "4.1 4.2 8.4\n104 90 90\nTh\n0.25 0.39 0.79\nTh\n0.75 0.61 0.21\nSi\n0.25 0.04 0.08\nSi\n0.75 0.96 0.92\nSi\n0.25 0.75 0.50\nSi\n0.75 0.25 0.50\nNi\n0.25 0.18 0.36\nNi\n0.75 0.82 0.64", "composition_energy": 0.6235145631067962, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00611", "zmatrix": "Ca\nCa 1 4.2\nCa 2 4.1 1 99\nCa 3 4.2 2 99 1 180\nMg 2 3.5 1 58 3 -91\nMg 4 3.5 3 57 2 36\nMg 1 3.5 2 57 3 -36\nMg 3 3.5 4 58 7 44\nPb 6 3.0 5 31 2 111\nPb 7 3.0 5 27 3 48\nPb 6 3.0 8 27 2 -48\nPb 7 3.0 8 31 3 -111", "atoms_params": {}, "local_env": "Pnma\nPb (4c) [Ca][Mg][Pb]1([Mg][Ca])[Mg][Ca][Mg]1.[Ca].[Ca]\nCa (4c) [Ca][Pb]1[Mg][Pb]2[Mg][Pb]3[Mg][Pb@@]4([Mg]1)[Ca][Pb@]([Mg]2)([Ca]4)[Mg]3\nMg (4c) [Mg]1[Pb@]23[Ca][Pb@]41[Mg][Pb@@]1([Mg]2)[Ca][Pb@@]([Ca]3)([Ca]4)[Ca]1.[Ca]", "cif_p1": "data_CaMgPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.97\n_cell_length_b 4.77\n_cell_length_c 8.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMgPb\n_chemical_formula_sum 'Ca4 Mg4 Pb4'\n_cell_volume 339.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.98 0.75 0.18 1.0\n Ca Ca1 1 0.48 0.75 0.32 1.0\n Ca Ca2 1 0.52 0.25 0.68 1.0\n Ca Ca3 1 0.02 0.25 0.82 1.0\n Mg Mg4 1 0.64 0.25 0.06 1.0\n Mg Mg5 1 0.14 0.25 0.44 1.0\n Mg Mg6 1 0.86 0.75 0.56 1.0\n Mg Mg7 1 0.36 0.75 0.94 1.0\n Pb Pb8 1 0.26 0.25 0.12 1.0\n Pb Pb9 1 0.76 0.25 0.38 1.0\n Pb Pb10 1 0.24 0.75 0.62 1.0\n Pb Pb11 1 0.74 0.75 0.88 1.0\n", "composition": "Ca4Mg4Pb4", "crystal_llm_rep": "8.0 4.8 8.9\n90 90 90\nCa\n0.98 0.75 0.18\nCa\n0.48 0.75 0.32\nCa\n0.52 0.25 0.68\nCa\n0.02 0.25 0.82\nMg\n0.64 0.25 0.06\nMg\n0.14 0.25 0.44\nMg\n0.86 0.75 0.56\nMg\n0.36 0.75 0.94\nPb\n0.26 0.25 0.12\nPb\n0.76 0.25 0.38\nPb\n0.24 0.75 0.62\nPb\n0.74 0.75 0.88", "composition_energy": 4.048000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00633", "zmatrix": "Li\nLi 1 5.0\nSi 2 2.7 1 67\nSi 1 2.7 2 23 3 180\nSi 2 2.7 3 90 4 -180\nSi 2 2.7 4 90 5 180\nRh 4 2.5 3 40 2 -119\nRh 3 2.5 5 40 2 -119\nRh 6 2.5 4 40 2 -119\nRh 5 2.5 6 40 2 -119", "atoms_params": {}, "local_env": "P4/mbm\nLi (2a) [Li][Si]123[Rh]4[Rh]1[Si@@]14[Rh]4[Rh]1[Si@@]14[Rh@@]4([Si@@]5([Rh]2[Rh]35)[Rh@]14[Li])[Li]\nSi (4g) [Li][Rh]123[Si]4[Rh]53([Si]3672[Rh@]21[Si]([Rh@]562)[Rh]7[Rh]43)[Li]\nRh (4h) [Li][Si]1[Rh]2[Si][Rh]341([Si]2[Li])[Si][Rh]([Si]3[Li])[Si]4[Li]", "cif_p1": "data_Li(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 2.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(SiRh)2\n_chemical_formula_sum 'Li2 Si4 Rh4'\n_cell_volume 137.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Si Si2 1 0.65 0.15 0.0 1.0\n Si Si3 1 0.15 0.35 0.0 1.0\n Si Si4 1 0.85 0.65 0.0 1.0\n Si Si5 1 0.35 0.85 0.0 1.0\n Rh Rh6 1 0.35 0.15 0.5 1.0\n Rh Rh7 1 0.85 0.35 0.5 1.0\n Rh Rh8 1 0.15 0.65 0.5 1.0\n Rh Rh9 1 0.65 0.85 0.5 1.0\n", "composition": "Li2Rh4Si4", "crystal_llm_rep": "7.0 7.0 2.8\n90 90 90\nLi\n0.00 0.00 0.00\nLi\n0.50 0.50 0.00\nSi\n0.65 0.15 0.00\nSi\n0.15 0.35 0.00\nSi\n0.85 0.65 0.00\nSi\n0.35 0.85 0.00\nRh\n0.35 0.15 0.50\nRh\n0.85 0.35 0.50\nRh\n0.15 0.65 0.50\nRh\n0.65 0.85 0.50", "composition_energy": 0.8035145631067964, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00636", "zmatrix": "In\nP 1 3.7\nS 2 2.1 1 41\nS 3 3.8 2 102 1 -164\nS 1 3.9 3 73 2 92\nS 2 2.1 3 106 5 19", "atoms_params": {}, "local_env": "I-4\nIn (1a) [S][In]([S])[S].[S]\nP (1c) [S][P]([S])([S])[S]\nS (4g) [P]S[In]", "cif_p1": "data_InPS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 6.18\n_cell_angle_alpha 117.86\n_cell_angle_beta 117.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPS4\n_chemical_formula_sum 'In1 P1 S4'\n_cell_volume 154.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In5 1 0.0 0.0 0.0 1.0\n P P0 1 0.75 0.25 0.5 1.0\n S S1 1 0.44 0.36 0.26 1.0\n S S2 1 0.83 0.9 0.26 1.0\n S S3 1 0.1 0.56 0.74 1.0\n S S4 1 0.64 0.17 0.74 1.0\n", "composition": "InPS4", "crystal_llm_rep": "5.8 5.8 6.2\n117 117 89\nIn\n0.00 0.00 0.00\nP\n0.75 0.25 0.50\nS\n0.44 0.36 0.26\nS\n0.83 0.90 0.26\nS\n0.10 0.56 0.74\nS\n0.64 0.17 0.74", "composition_energy": 2.0, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-00638", "zmatrix": "Co\nCo 1 2.7\nPt 1 2.7 2 60\nPt 1 2.7 2 60 3 -72", "atoms_params": {}, "local_env": "P4/mmm\nCo (2a) [Co@]123[Pt@]45[Pt]673[Co@@]38[Pt@@]91[Pt]1%102[Co@]24[Pt]4%115[Co]5%1261[Pt]139[Pt]%1025[Co@]%111[Pt]784%12\nPt (2d) [Co]1234[Co]567[Pt@@]83[Co]39%10[Pt@@]%112[Co@@]21[Co@]16[Pt@]67[Co]78%10[Pt]8453[Co]39%11[Pt@]21[Co]6783", "cif_p1": "data_CoPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPt\n_chemical_formula_sum 'Co2 Pt2'\n_cell_volume 54.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", "composition": "Co2Pt2", "crystal_llm_rep": "3.7 3.8 3.8\n90 90 90\nCo\n0.00 0.00 0.00\nCo\n0.00 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00", "composition_energy": 0.188, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00644", "zmatrix": "Eu\nP 1 3.1\nP 1 3.8 2 68\nRh 3 2.4 2 36 1 -90\nRh 2 2.4 3 36 4 180", "atoms_params": {}, "local_env": "I4/mmm\nEu (1a) P12[Rh@]34[Rh@@]52[P@]26[Eu@]78[P@@]91[Rh@@]1%10[Rh@]%119[P@@]97P3[Rh@@]34[Rh@]52[P@]83P2[Rh@@]%10(P61)[Rh@@]%1192\nRh (2d) [Rh]123[Eu]456P783[Eu]394P4%106[Rh]6%115P5%122[Eu]2%131[Eu]165P5%13([Rh]732[Rh]84%11%125)[Rh]9%101\nP (2e) [Rh]1[Rh][Rh][Rh]1.[Eu]P(P([Eu])[Eu])[Eu]", "cif_p1": "data_Eu(PRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 5.75\n_cell_angle_alpha 110.61\n_cell_angle_beta 110.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(PRh)2\n_chemical_formula_sum 'Eu1 P2 Rh2'\n_cell_volume 81.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu4 1 0.0 0.0 0.0 1.0\n P P0 1 0.62 0.62 0.23 1.0\n P P1 1 0.38 0.38 0.77 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", "composition": "EuP2Rh2", "crystal_llm_rep": "4.0 4.0 5.7\n110 110 90\nEu\n0.00 0.00 0.00\nP\n0.62 0.62 0.23\nP\n0.38 0.38 0.77\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", "composition_energy": 0.7240000000000001, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00645", "zmatrix": "Ce\nCe 1 4.0\nRe 1 3.3 2 54\nRe 2 3.3 1 54 3 -180\nSi 4 2.5 1 62 2 70\nSi 3 2.5 2 62 1 -70\nC 6 3.7 3 92 2 -120", "atoms_params": {}, "local_env": "C2/m\nC (1a) [Ce]C1([Ce])[Re]2[Ce][Re]1[Ce]2\nCe (2i) [C][Ce]12([C])([Si])[Si]3[Si][Re][Si]1[Si]2[Re]3\nRe (2i) [C][Re]([Si])([Si])[Si]\nSi (2i) [Ce][Si]1234[Ce][Si]563[Ce@@]37[Re]1[Re]143[Re@@]32[Ce]5[Ce]6713", "cif_p1": "data_Ce2Re2Si2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 5.89\n_cell_length_c 6.0\n_cell_angle_alpha 72.25\n_cell_angle_beta 70.0\n_cell_angle_gamma 69.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2Re2Si2C\n_chemical_formula_sum 'Ce2 Re2 Si2 C1'\n_cell_volume 125.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.43 0.84 0.3 1.0\n Ce Ce1 1 0.57 0.16 0.7 1.0\n Re Re2 1 0.79 0.32 0.09 1.0\n Re Re3 1 0.21 0.68 0.91 1.0\n Si Si4 1 0.86 0.6 0.69 1.0\n Si Si5 1 0.14 0.4 0.31 1.0\n C C6 1 0.0 0.0 0.0 1.0\n", "composition": "CCe2Re2Si2", "crystal_llm_rep": "4.1 5.9 6.0\n72 69 69\nCe\n0.43 0.84 0.30\nCe\n0.57 0.16 0.70\nRe\n0.79 0.32 0.09\nRe\n0.21 0.68 0.91\nSi\n0.86 0.60 0.69\nSi\n0.14 0.40 0.31\nC\n0.00 0.00 0.00", "composition_energy": 0.5337572815533981, "geometry_energy": 0.7142857142857143}, {"mbid": "mb-log-gvrh-00647", "zmatrix": "Mn\nS 1 13.4\nS 2 4.7 1 0", "atoms_params": {}, "local_env": "R-3m\nMn (1a) [S][Mn]([S])([S])([S])([S])[S]\nS (2c) [Mn][S]([Mn])[Mn]", "cif_p1": "data_MnS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.59\n_cell_length_b 7.59\n_cell_length_c 7.59\n_cell_angle_alpha 25.51\n_cell_angle_beta 25.51\n_cell_angle_gamma 25.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnS2\n_chemical_formula_sum 'Mn1 S2'\n_cell_volume 71.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n S S1 1 0.61 0.61 0.61 1.0\n S S2 1 0.39 0.39 0.39 1.0\n", "composition": "MnS2", "crystal_llm_rep": "7.6 7.6 7.6\n25 25 25\nMn\n0.00 0.00 0.00\nS\n0.61 0.61 0.61\nS\n0.39 0.39 0.39", "composition_energy": 0.561, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-00669", "zmatrix": "Ni\nNi 1 4.6\nSb 1 2.6 2 69\nSb 1 2.6 3 180 2 -64\nSb 1 2.6 4 88 3 43\nSb 2 2.6 1 28 5 -43", "atoms_params": {}, "local_env": "Pnnm\nNi (2a) [Sb][Ni]([Sb])([Sb])([Sb])([Sb])[Sb]\nSb (4g) [Ni][Sb]([Ni])[Ni].[Sb]", "cif_p1": "data_NiSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 5.35\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSb2\n_chemical_formula_sum 'Ni2 Sb4'\n_cell_volume 128.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.51 0.5 0.5 1.0\n Ni Ni1 1 0.01 0.0 0.0 1.0\n Sb Sb2 1 0.51 0.72 0.14 1.0\n Sb Sb3 1 0.51 0.28 0.86 1.0\n Sb Sb4 1 0.01 0.78 0.64 1.0\n Sb Sb5 1 0.01 0.22 0.36 1.0\n", "composition": "Ni2Sb4", "crystal_llm_rep": "3.8 5.4 6.3\n90 90 90\nNi\n0.51 0.50 0.50\nNi\n0.01 0.00 0.00\nSb\n0.51 0.72 0.14\nSb\n0.51 0.28 0.86\nSb\n0.01 0.78 0.64\nSb\n0.01 0.22 0.36", "composition_energy": 1.826, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-00673", "zmatrix": "Nd\nNd 1 3.5\nNi 2 2.9 1 90\nNi 2 2.9 3 60 1 -90\nNi 4 2.5 1 36 2 -121\nNi 3 2.5 4 55 5 32\nNi 3 2.5 6 60 1 36\nNi 5 2.9 1 60 6 106\nNi 8 2.5 6 49 1 -90\nNi 9 2.5 7 49 1 -90\nB 6 2.1 9 45 8 -30\nB 10 2.1 7 45 6 30", "atoms_params": {}, "local_env": "P6/mmm\nNd (1a) [Nd]123[Ni]4567[Ni]89%10[Ni]%11%12%135[Ni]5%14%153[Ni]3%16%17[Ni]%18%19%202[Ni]2%21%22%23[Ni]%24%251([Ni]1%266[Ni]64%11[Ni]4%12%14[Ni]%115%20[Ni]5%18%22[Ni]%21%251[Nd]%2664%115)[Ni]178[Ni]42%24[Ni]3%19%23[Nd]%10%1714[Ni]9%13%15%16\nNd (1b) [Nd]12[Ni]3456[B@@]78[Ni]9%10%115[B@]53[Ni]3%12%134[Ni]4%14%151[Ni]1%16%172[B@@]24[Ni]4%18%19%15[B@@]3%14[Ni]%105%12%18[Nd]35%13%19[Ni]%10%1267[Ni]67%163[B@@]31[Ni]1%1724[Nd]%11[Ni]289%10[B@]%126[Ni]57312\nNi (2c) [Ni]123[Ni]4567[Nd]89%102[Ni]2%11%121[Nd]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Nd]%14%1531[Ni]%1342\nB (2d) [Ni]12[Ni]3[Ni@@]45[Ni@@]62[Ni@@]21[Ni@@]34[B@]562\nNi (6i) [Ni]12B3[Ni@@]41[Ni@]12[Ni]2534[Ni@]31[Ni@@]15B2[Ni]31", "cif_p1": "data_NdNi4B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdNi4B\n_chemical_formula_sum 'Nd2 Ni8 B2'\n_cell_volume 154.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd10 1 0.0 0.0 0.5 1.0\n Nd Nd11 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.33 0.67 0.0 1.0\n Ni Ni3 1 0.67 0.33 0.0 1.0\n Ni Ni4 1 0.5 0.0 0.29 1.0\n Ni Ni5 1 0.5 0.5 0.29 1.0\n Ni Ni6 1 0.0 0.5 0.29 1.0\n Ni Ni7 1 0.5 0.0 0.71 1.0\n Ni Ni8 1 0.5 0.5 0.71 1.0\n Ni Ni9 1 0.0 0.5 0.71 1.0\n B B0 1 0.67 0.33 0.5 1.0\n B B1 1 0.33 0.67 0.5 1.0\n", "composition": "B2Nd2Ni8", "crystal_llm_rep": "5.1 5.1 7.0\n90 90 120\nNd\n0.00 0.00 0.50\nNd\n0.00 0.00 0.00\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.50 0.00 0.29\nNi\n0.50 0.50 0.29\nNi\n0.00 0.50 0.29\nNi\n0.50 0.00 0.71\nNi\n0.50 0.50 0.71\nNi\n0.00 0.50 0.71\nB\n0.67 0.33 0.50\nB\n0.33 0.67 0.50", "composition_energy": 0.5, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00674", "zmatrix": "V\nV 1 5.7\nV 1 2.8 2 22\nV 1 3.3 3 140 2 180\nP 2 2.4 3 47 1 0\nP 1 2.4 4 47 3 0\nC 4 2.1 6 92 1 -132\nC 1 2.1 3 48 5 -90", "atoms_params": {}, "local_env": "P6_3/mmc\nC (2a) [V]1[V]2[V]3C42[V]1[V]4[V]3\nP (2d) [V]12[V@]34[V@@]51P164[V@@]42[V@@]31[V@@]564\nV (4f) [C][V]([P])([P])([P])([C])[C]", "cif_p1": "data_V2PC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 10.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2PC\n_chemical_formula_sum 'V4 P2 C2'\n_cell_volume 89.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V4 1 0.33 0.67 0.4 1.0\n V V5 1 0.67 0.33 0.9 1.0\n V V6 1 0.67 0.33 0.6 1.0\n V V7 1 0.33 0.67 0.1 1.0\n P P2 1 0.33 0.67 0.75 1.0\n P P3 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", "composition": "C2P2V4", "crystal_llm_rep": "3.1 3.1 10.9\n90 90 120\nV\n0.33 0.67 0.40\nV\n0.67 0.33 0.90\nV\n0.67 0.33 0.60\nV\n0.33 0.67 0.10\nP\n0.33 0.67 0.75\nP\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", "composition_energy": 0.8839999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00675", "zmatrix": "Zr\nZr 1 6.1\nGe 1 3.5 2 31\nGe 2 3.5 1 31 3 -180\nO 3 1.8 1 31 4 -127\nO 4 1.8 1 31 5 -81\nO 4 1.8 6 122 2 84\nO 7 2.7 5 46 1 -100\nO 6 3.3 2 56 4 -122\nO 3 1.8 6 67 9 45\nO 3 1.8 2 31 7 28\nO 4 1.8 2 31 11 153", "atoms_params": {}, "local_env": "I4_1/a\nGe (2a) [O][Ge]([O])([O])[O]\nZr (2b) [O][Zr]([O])([O])([O])([O])[O].[O].[O]\nO (8f) [Ge]O[Zr].[Zr]", "cif_p1": "data_ZrGeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 6.4\n_cell_angle_alpha 112.64\n_cell_angle_beta 112.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGeO4\n_chemical_formula_sum 'Zr2 Ge2 O8'\n_cell_volume 130.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr10 1 0.63 0.87 0.25 1.0\n Zr Zr11 1 0.37 0.13 0.75 1.0\n Ge Ge8 1 0.12 0.37 0.25 1.0\n Ge Ge9 1 0.88 0.63 0.75 1.0\n O O0 1 0.31 0.47 0.09 1.0\n O O1 1 0.62 0.81 0.59 1.0\n O O2 1 0.97 0.28 0.59 1.0\n O O3 1 0.78 0.12 0.09 1.0\n O O4 1 0.22 0.88 0.91 1.0\n O O5 1 0.03 0.72 0.41 1.0\n O O6 1 0.38 0.19 0.41 1.0\n O O7 1 0.69 0.53 0.91 1.0\n", "composition": "Ge2O8Zr2", "crystal_llm_rep": "4.9 4.9 6.4\n112 112 89\nZr\n0.63 0.87 0.25\nZr\n0.37 0.13 0.75\nGe\n0.12 0.37 0.25\nGe\n0.88 0.63 0.75\nO\n0.31 0.47 0.09\nO\n0.62 0.81 0.59\nO\n0.97 0.28 0.59\nO\n0.78 0.12 0.09\nO\n0.22 0.88 0.91\nO\n0.03 0.72 0.41\nO\n0.38 0.19 0.41\nO\n0.69 0.53 0.91", "composition_energy": 1.3760000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00679", "zmatrix": "Ba\nBa 1 4.7\nCd 1 3.7 2 83", "atoms_params": {}, "local_env": "I4/mmm\nCd (1a) [Ba][Ba][Cd]12([Ba][Ba])([Ba][Ba]2)[Ba][Ba]1\nBa (2e) [Ba]1[Cd]2[Ba][Cd]1[Ba][Cd]1[Ba][Cd]([Ba]2)[Ba]1.[Ba]1[Ba][Ba][Ba]1", "cif_p1": "data_Ba2Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 8.25\n_cell_angle_alpha 105.17\n_cell_angle_beta 105.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2Cd\n_chemical_formula_sum 'Ba2 Cd1'\n_cell_volume 142.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.63 0.63 0.27 1.0\n Ba Ba2 1 0.37 0.37 0.73 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n", "composition": "Ba2Cd", "crystal_llm_rep": "4.3 4.3 8.2\n105 105 90\nBa\n0.63 0.63 0.27\nBa\n0.37 0.37 0.73\nCd\n0.00 0.00 0.00", "composition_energy": 0.956, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00685", "zmatrix": "Cs\nCs 1 10.4\nO 1 5.8 2 180", "atoms_params": {}, "local_env": "R-3m\nO (1a) [Cs]O[Cs].[Cs][Cs].[Cs][Cs]\nCs (2c) [O][Cs].[O].[O]", "cif_p1": "data_Cs2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.75\n_cell_length_b 7.75\n_cell_length_c 7.75\n_cell_angle_alpha 31.91\n_cell_angle_beta 31.91\n_cell_angle_gamma 31.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2O\n_chemical_formula_sum 'Cs2 O1'\n_cell_volume 115.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.26 0.26 0.26 1.0\n Cs Cs2 1 0.74 0.74 0.74 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", "composition": "Cs2O", "crystal_llm_rep": "7.8 7.8 7.8\n31 31 31\nCs\n0.26 0.26 0.26\nCs\n0.74 0.74 0.74\nO\n0.00 0.00 0.00", "composition_energy": 0.15, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-00688", "zmatrix": "Cs\nCs 1 7.2\nSm 1 4.1 2 27\nSm 2 4.1 3 117 1 -146\nO 4 2.4 2 50 3 99\nO 3 2.4 1 50 2 47\nO 3 2.4 2 50 6 81\nO 1 3.1 6 95 3 131", "atoms_params": {}, "local_env": "P6_3/mmc\nSm (2a) [O][Sm]([O])([O])([O])([O])[O]\nCs (2d) [Cs]O[Cs].[Cs]O[Cs].[Cs]O[Cs].[O].[O].[O].[Cs]\nO (4f) [Sm]O[Sm].[Cs][Cs].[Cs].[Sm]", "cif_p1": "data_CsSmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 13.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSmO2\n_chemical_formula_sum 'Cs2 Sm2 O4'\n_cell_volume 159.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.33 0.67 0.75 1.0\n Cs Cs5 1 0.67 0.33 0.25 1.0\n Sm Sm6 1 0.0 0.0 0.5 1.0\n Sm Sm7 1 0.0 0.0 0.0 1.0\n O O0 1 0.33 0.67 0.08 1.0\n O O1 1 0.67 0.33 0.58 1.0\n O O2 1 0.33 0.67 0.42 1.0\n O O3 1 0.67 0.33 0.92 1.0\n", "composition": "Cs2O4Sm2", "crystal_llm_rep": "3.7 3.7 13.8\n90 90 120\nCs\n0.33 0.67 0.75\nCs\n0.67 0.33 0.25\nSm\n0.00 0.00 0.50\nSm\n0.00 0.00 0.00\nO\n0.33 0.67 0.08\nO\n0.67 0.33 0.58\nO\n0.33 0.67 0.42\nO\n0.67 0.33 0.92", "composition_energy": 0.34600000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00696", "zmatrix": "Tm\nB 1 2.7\nB 2 1.9 1 69", "atoms_params": {}, "local_env": "P6/mmm\nTm (1a) [Tm][B@]12[Tm]B3B4[Tm]B1B1[Tm@]56B2B2[B@]71[Tm]B(B46)[B@@](B35)([Tm]2)[Tm]7\nB (2d) [B]B([B])[B]", "cif_p1": "data_TmB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmB2\n_chemical_formula_sum 'Tm1 B2'\n_cell_volume 34.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm2 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.5 1.0\n B B1 1 0.67 0.33 0.5 1.0\n", "composition": "B2Tm", "crystal_llm_rep": "3.3 3.3 3.8\n90 90 119\nTm\n0.00 0.00 0.00\nB\n0.33 0.67 0.50\nB\n0.67 0.33 0.50", "composition_energy": 0.366, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00702", "zmatrix": "Sr\nAg 1 3.5\nAg 2 3.2 1 63\nGe 2 2.7 3 54 1 -77\nGe 3 2.7 2 54 1 -103", "atoms_params": {}, "local_env": "I4/mmm\nSr (1a) [Sr]1[Ge@]23[Ge]4[Ag@]56[Ag@]78[Ge@]91[Ge]1[Ag@]%10%11[Ag@@]2([Ag@]23[Ge]([Ag@]1%112)[Ge]1[Ag@@]79[Ag@@]451)[Ge]%10[Ge]68\nAg (2d) [Sr]1[Ag]2[Ge@]31[Ag]145[Ag]6783[Ge@@]2([Sr]1)[Ag]6[Ge@@]8([Sr]4)[Ag]1[Ge@]57[Sr]1\nGe (2e) [Sr]1[Ag]234[Sr][Ge@@]51[Ge@]12[Ag@]3([Sr]5)[Ag]2[Ag@@]41[Sr]2", "cif_p1": "data_Sr(AgGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 6.33\n_cell_angle_alpha 110.86\n_cell_angle_beta 110.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(AgGe)2\n_chemical_formula_sum 'Sr1 Ag2 Ge2'\n_cell_volume 110.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Ag Ag3 1 0.25 0.75 0.5 1.0\n Ag Ag4 1 0.75 0.25 0.5 1.0\n Ge Ge0 1 0.61 0.61 0.23 1.0\n Ge Ge1 1 0.39 0.39 0.77 1.0\n", "composition": "Ag2Ge2Sr", "crystal_llm_rep": "4.5 4.5 6.3\n110 110 90\nSr\n0.00 0.00 0.00\nAg\n0.25 0.75 0.50\nAg\n0.75 0.25 0.50\nGe\n0.61 0.61 0.23\nGe\n0.39 0.39 0.77", "composition_energy": 1.065, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00704", "zmatrix": "Nb\nNb 1 3.3\nNb 2 7.5 1 90\nNb 3 3.4 1 17 2 -111\nNb 4 3.4 3 98 1 -69\nNb 2 3.0 4 42 1 -162\nNb 4 2.6 6 68 1 -42\nNb 3 3.0 6 37 7 -71\nNb 5 3.0 3 37 4 116\nNb 1 3.0 5 37 4 71\nSi 8 2.7 3 56 4 -180\nSi 11 2.6 3 61 8 -145\nSn 8 2.9 5 18 4 -142\nSn 1 2.9 7 53 10 75\nSn 10 2.9 6 18 7 142\nSn 3 2.9 4 53 8 -75", "atoms_params": {}, "local_env": "I4/mcm\nSi (2a) [Si]1234[Nb]567[Nb]89%101[Nb]1%11%122[Nb]235[Nb]35%137[Si]7481[Nb]1%1225[Nb]2%10%11[Nb]693[Si]%13712\nNb (2b) [Nb]12[Sn@]34[Nb@@]56[Nb]7894[Nb@]42[Sn@]28[Nb]8%1037[Sn@@]37[Nb@]%111[Nb@@]15[Nb]583%11[Nb@@]47[Nb]([Nb@@]692)[Sn@@]%1015\nSn (4h) [Nb@@]123[Nb@@]45[Nb@]67[Nb@]84[Nb]493[Nb@]32[Nb@]21[Nb]156[Nb]572[Nb]843[Sn@]915\nNb (8k) [Sn@@]123[Nb@@]45[Nb]6783[Nb@@]32[Nb]29%10[Nb@@]%111[Sn@@]14[Nb]4%128([Si@@]56[Si@@]54[Nb@@]41[Sn@]2%11[Nb]%10%1254)[Sn@@]739", "cif_p1": "data_Nb5SiSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 7.98\n_cell_length_c 7.98\n_cell_angle_alpha 83.98\n_cell_angle_beta 71.11\n_cell_angle_gamma 71.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb5SiSn2\n_chemical_formula_sum 'Nb10 Si2 Sn4'\n_cell_volume 294.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.71 0.86 0.72 1.0\n Nb Nb3 1 0.93 0.86 0.28 1.0\n Nb Nb4 1 0.29 0.14 0.28 1.0\n Nb Nb5 1 0.25 0.5 0.5 1.0\n Nb Nb6 1 0.43 0.28 0.86 1.0\n Nb Nb7 1 0.57 0.72 0.14 1.0\n Nb Nb8 1 0.75 0.5 0.5 1.0\n Nb Nb9 1 0.79 0.28 0.14 1.0\n Nb Nb10 1 0.07 0.14 0.72 1.0\n Nb Nb11 1 0.21 0.72 0.86 1.0\n Si Si0 1 0.75 0.0 0.0 1.0\n Si Si1 1 0.25 0.0 0.0 1.0\n Sn Sn12 1 0.67 0.16 0.5 1.0\n Sn Sn13 1 0.83 0.5 0.84 1.0\n Sn Sn14 1 0.33 0.84 0.5 1.0\n Sn Sn15 1 0.17 0.5 0.16 1.0\n", "composition": "Nb10Si2Sn4", "crystal_llm_rep": "5.2 8.0 8.0\n83 71 71\nNb\n0.71 0.86 0.72\nNb\n0.93 0.86 0.28\nNb\n0.29 0.14 0.28\nNb\n0.25 0.50 0.50\nNb\n0.43 0.28 0.86\nNb\n0.57 0.72 0.14\nNb\n0.75 0.50 0.50\nNb\n0.79 0.28 0.14\nNb\n0.07 0.14 0.72\nNb\n0.21 0.72 0.86\nSi\n0.75 0.00 0.00\nSi\n0.25 0.00 0.00\nSn\n0.67 0.16 0.50\nSn\n0.83 0.50 0.84\nSn\n0.33 0.84 0.50\nSn\n0.17 0.50 0.16", "composition_energy": 3.1287572815533977, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00710", "zmatrix": "Th\nTh 1 5.1\nSb 1 3.4 2 109\nSb 3 3.1 1 62 2 100\nSb 2 3.2 1 38 3 151\nSb 1 3.2 2 38 5 180", "atoms_params": {}, "local_env": "P4/nmm\nSb (2a) [Sb]1[Th]2[Sb]3[Th]4[Th]1[Sb]1[Th]2[Sb]4[Sb]31\nSb (2c) [Sb]1[Th]2[Th@]34[Sb][Th@@]51[Sb][Th@]14[Th@]2([Sb]5)[Sb]31\nTh (2c) [Sb][Th]([Sb]1[Sb][Sb][Sb]1)([Sb])([Sb])([Sb])[Sb]", "cif_p1": "data_ThSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 9.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThSb2\n_chemical_formula_sum 'Th2 Sb4'\n_cell_volume 179.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.25 0.25 0.28 1.0\n Th Th5 1 0.75 0.75 0.72 1.0\n Sb Sb0 1 0.25 0.75 0.0 1.0\n Sb Sb1 1 0.75 0.25 0.0 1.0\n Sb Sb2 1 0.25 0.25 0.64 1.0\n Sb Sb3 1 0.75 0.75 0.36 1.0\n", "composition": "Sb4Th2", "crystal_llm_rep": "4.4 4.4 9.2\n90 90 90\nTh\n0.25 0.25 0.28\nTh\n0.75 0.75 0.72\nSb\n0.25 0.75 0.00\nSb\n0.75 0.25 0.00\nSb\n0.25 0.25 0.64\nSb\n0.75 0.75 0.36", "composition_energy": 1.848, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00722", "zmatrix": "Th\nSi 1 3.3\nSi 1 3.6 2 67\nOs 3 2.4 2 38 1 90\nOs 2 2.4 3 38 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nTh (1a) [Si]12[Si]3[Os]456[Os]783[Th]39%104[Os]4%111[Os@@]12[Si]2[Os]%1291[Os]13%11[Si]4[Si]7[Os@]38[Os]6%10([Si]52)[Si]3[Si]%121\nOs (2d) [Th][Os]12([Th])([Si][Th][Si]1)[Si][Th][Si]2\nSi (2e) [Th]1[Os]234[Os]561[Si]172[Os]284[Th@@]43[Si@@]37[Th@@]75[Os]612[Th]8437", "cif_p1": "data_Th(SiOs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 5.75\n_cell_angle_alpha 111.62\n_cell_angle_beta 111.62\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(SiOs)2\n_chemical_formula_sum 'Th1 Si2 Os2'\n_cell_volume 87.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Os Os2 1 0.75 0.25 0.5 1.0\n Os Os3 1 0.25 0.75 0.5 1.0\n", "composition": "Os2Si2Th", "crystal_llm_rep": "4.2 4.2 5.7\n111 111 90\nTh\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nOs\n0.75 0.25 0.50\nOs\n0.25 0.75 0.50", "composition_energy": 0.37075728155339804, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00724", "zmatrix": "Ca\nFe 1 3.1\nFe 2 2.7 1 64\nP 3 2.2 2 52 1 -80\nP 2 2.2 3 52 4 180", "atoms_params": {}, "local_env": "I4/mmm\nCa (1a) [Ca](P1[Fe@]23[Fe@@]41[P][Fe@]14[Fe@@]3([P]2)[P]1)P1[Fe@@]23[Fe@@]41[P][Fe@@]14[Fe@@]3([P]2)[P]1\nFe (2d) [Fe]1P2[Fe]3[Fe]4562P1[Fe]4P6[Fe]P35\nP (2e) [Fe]1[Fe][Fe]([Fe]1)P123[Ca][P]([Ca]1)([Ca]2)[Ca]3", "cif_p1": "data_Ca(FeP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 5.66\n_cell_angle_alpha 109.78\n_cell_angle_beta 109.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(FeP)2\n_chemical_formula_sum 'Ca1 Fe2 P2'\n_cell_volume 72.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n Fe Fe4 1 0.25 0.75 0.5 1.0\n P P0 1 0.64 0.64 0.28 1.0\n P P1 1 0.36 0.36 0.72 1.0\n", "composition": "CaFe2P2", "crystal_llm_rep": "3.8 3.8 5.7\n109 109 89\nCa\n0.00 0.00 0.00\nFe\n0.75 0.25 0.50\nFe\n0.25 0.75 0.50\nP\n0.64 0.64 0.28\nP\n0.36 0.36 0.72", "composition_energy": 0.8739999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00725", "zmatrix": "Zr\nZr 1 5.5\nZr 1 5.4 2 73\nZr 2 5.4 3 54 1 180\nZr 1 3.1 2 32 3 -148\nZr 2 3.1 4 65 5 138\nZr 3 3.1 1 65 5 -100\nZr 4 3.1 3 32 7 -142\nZr 6 3.6 2 65 5 -54\nZr 3 3.4 5 17 7 67\nZr 10 3.3 2 57 8 22\nZr 7 3.6 3 65 8 54\nAs 10 2.8 5 50 2 62\nAs 1 2.8 5 97 7 -67\nAs 11 2.8 8 50 3 -62\nAs 4 2.8 8 97 6 67\nAs 8 2.7 3 54 12 -32\nAs 4 2.7 6 26 11 83\nAs 1 2.7 7 26 10 -83\nAs 5 2.7 2 54 9 32", "atoms_params": {}, "local_env": "Pnma\nAs (4c) [As]12[Zr@@]34[Zr@]51[Zr]162[Zr@@]24[Zr@@]43[Zr@@]51[Zr@]624\nAs (4c) [As]12[Zr]3456[Zr]7892[Zr]2%101[Zr@]4([Zr@@]13[Zr@]57[Zr@@]9%101)[Zr@@]682\nZr (4c) [As]1[Zr]2[Zr@]34[As][Zr]561[As][Zr@]12[Zr]36([As]5)[As]41\nZr (4c) [As][Zr]1234[As][Zr]([As]1)[Zr]4([As]2)[As]3\nZr (4c) [As][Zr]123[As][Zr]4[Zr]562[Zr]23([Zr@@]4([As]1)[As]62)[As]5", "cif_p1": "data_Zr3As2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.63\n_cell_length_b 3.79\n_cell_length_c 10.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3As2\n_chemical_formula_sum 'Zr12 As8'\n_cell_volume 410.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.21 0.25 0.21 1.0\n Zr Zr1 1 0.29 0.75 0.71 1.0\n Zr Zr2 1 0.71 0.25 0.29 1.0\n Zr Zr3 1 0.79 0.75 0.79 1.0\n Zr Zr4 1 0.12 0.75 0.43 1.0\n Zr Zr5 1 0.38 0.25 0.93 1.0\n Zr Zr6 1 0.62 0.75 0.07 1.0\n Zr Zr7 1 0.88 0.25 0.57 1.0\n Zr Zr8 1 0.05 0.25 0.88 1.0\n Zr Zr9 1 0.45 0.75 0.38 1.0\n Zr Zr10 1 0.55 0.25 0.62 1.0\n Zr Zr11 1 0.95 0.75 0.12 1.0\n As As12 1 0.31 0.25 0.5 1.0\n As As13 1 0.19 0.75 0.0 1.0\n As As14 1 0.69 0.75 0.5 1.0\n As As15 1 0.81 0.25 1.0 1.0\n As As16 1 0.97 0.25 0.32 1.0\n As As17 1 0.53 0.75 0.82 1.0\n As As18 1 0.47 0.25 0.18 1.0\n As As19 1 0.03 0.75 0.68 1.0\n", "composition": "As8Zr12", "crystal_llm_rep": "10.6 3.8 10.2\n90 90 90\nZr\n0.21 0.25 0.21\nZr\n0.29 0.75 0.71\nZr\n0.71 0.25 0.29\nZr\n0.79 0.75 0.79\nZr\n0.12 0.75 0.43\nZr\n0.38 0.25 0.93\nZr\n0.62 0.75 0.07\nZr\n0.88 0.25 0.57\nZr\n0.05 0.25 0.88\nZr\n0.45 0.75 0.38\nZr\n0.55 0.25 0.62\nZr\n0.95 0.75 0.12\nAs\n0.31 0.25 0.50\nAs\n0.19 0.75 0.00\nAs\n0.69 0.75 0.50\nAs\n0.81 0.25 1.00\nAs\n0.97 0.25 0.32\nAs\n0.53 0.75 0.82\nAs\n0.47 0.25 0.18\nAs\n0.03 0.75 0.68", "composition_energy": 3.3000000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00728", "zmatrix": "Ho\nSi 1 3.2\nSi 1 3.5 2 67\nRu 2 2.4 3 38 1 -90\nRu 3 2.4 2 38 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nHo (1a) [Si]12[Si]3[Ru]456[Ru]783[Ho]39%104[Ru]4%111[Ru@@]12[Si]2[Ru]%1291[Ru]13%11[Si]4[Si]7[Ru@]38[Ru]6%10([Si]52)[Si]3[Si]%121\nRu (2d) [Si][Ru]1([Si])([Ho])([Ho])[Si]2[Ho]3[Si]1[Ho]23\nSi (2e) [Ho]1[Ru]234[Ru]561[Si]172[Ru]284[Ho@@]43[Si@@]37[Ho@@]75[Ru]612[Ho]8437", "cif_p1": "data_Ho(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 5.61\n_cell_angle_alpha 111.88\n_cell_angle_beta 111.88\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(SiRu)2\n_chemical_formula_sum 'Ho1 Si2 Ru2'\n_cell_volume 83.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Ru Ru2 1 0.75 0.25 0.5 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n", "composition": "HoRu2Si2", "crystal_llm_rep": "4.2 4.2 5.6\n111 111 89\nHo\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", "composition_energy": 0.38975728155339806, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00735", "zmatrix": "U\nU 1 5.2\nSe 2 3.0 1 33\nSe 1 3.0 2 33 3 180\nO 1 2.3 4 73 3 142\nO 1 2.3 5 72 4 -78", "atoms_params": {}, "local_env": "P4/nmm\nO (2a) O1[U]O[U]2O[U](O[U]1)O2\nSe (2c) O1[U]2O[U@]34O[U@]5(O[U]1[Se][U@]([Se]2)([Se]4)[Se]5)[Se]3\nU (2c) [O][U]([Se])([Se])([O])([O])[O].[Se].[Se].[Se]", "cif_p1": "data_USeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 7.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural USeO\n_chemical_formula_sum 'U2 Se2 O2'\n_cell_volume 106.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.25 0.25 0.18 1.0\n U U1 1 0.75 0.75 0.82 1.0\n Se Se2 1 0.25 0.25 0.63 1.0\n Se Se3 1 0.75 0.75 0.37 1.0\n O O4 1 0.25 0.75 0.0 1.0\n O O5 1 0.75 0.25 0.0 1.0\n", "composition": "O2Se2U2", "crystal_llm_rep": "3.9 3.9 7.1\n90 90 90\nU\n0.25 0.25 0.18\nU\n0.75 0.75 0.82\nSe\n0.25 0.25 0.63\nSe\n0.75 0.75 0.37\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00", "composition_energy": 0.746, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00736", "zmatrix": "Ti\nTi 1 3.0\nTi 1 3.0 2 60\nIn 1 3.0 2 60 3 -71\nC 1 2.1 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [In]12[Ti]345[Ti]671[Ti@]15[Ti@@]58[Ti@]94[Ti]423[Ti@@]26[Ti@]37[Ti@]18[Ti@]13[Ti@@]42[Ti@@]591\nC (1b) [C@@]123[Ti]456[Ti]781[Ti]124[Ti@@]26[Ti]357[Ti@@]812\nTi (3c) [C][Ti][C]", "cif_p1": "data_Ti3InC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3InC\n_chemical_formula_sum 'Ti3 In1 C1'\n_cell_volume 76.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.0 1.0\n Ti Ti1 1 0.5 0.0 0.5 1.0\n Ti Ti2 1 0.0 0.5 0.5 1.0\n In In3 1 0.0 0.0 0.0 1.0\n C C4 1 0.5 0.5 0.5 1.0\n", "composition": "CInTi3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTi\n0.50 0.50 0.00\nTi\n0.50 0.00 0.50\nTi\n0.00 0.50 0.50\nIn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", "composition_energy": 0.755, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00737", "zmatrix": "K\nTc 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 45\nO 2 2.0 3 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTc (1b) [O][Tc]([O])([O])([O])([O])[O]\nO (3c) [Tc]O[Tc]", "cif_p1": "data_KTcO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTcO3\n_chemical_formula_sum 'K1 Tc1 O3'\n_cell_volume 60.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Tc Tc1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KO3Tc", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nTc\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00745", "zmatrix": "Ca\nCo 1 3.1\nCo 2 2.7 1 64\nP 2 2.2 3 53 1 80\nP 3 2.2 2 53 1 100", "atoms_params": {}, "local_env": "I4/mmm\nCa (1a) [Ca]1[P@]23P4[Co@@]56[Co@@]78[P@]91P1[Co@]%10%11[Co@@]2([Co@@]23P([Co@]1%112)P1[Co@@]79[Co@@]451)P%10P68\nCo (2d) [Ca]1P234[Ca]P561[Co]1784[Co]3P38([Co]5)[Ca]P7([Co]2)([Co]61)[Ca]3\nP (2e) [Ca]1P234P1([Ca]2)([Ca]3)[Ca]4.[Co]1[Co][Co][Co]1", "cif_p1": "data_Ca(CoP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 5.51\n_cell_angle_alpha 110.44\n_cell_angle_beta 110.44\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(CoP)2\n_chemical_formula_sum 'Ca1 Co2 P2'\n_cell_volume 71.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n Co Co4 1 0.25 0.75 0.5 1.0\n P P0 1 0.63 0.63 0.26 1.0\n P P1 1 0.37 0.37 0.74 1.0\n", "composition": "CaCo2P2", "crystal_llm_rep": "3.9 3.9 5.5\n110 110 90\nCa\n0.00 0.00 0.00\nCo\n0.75 0.25 0.50\nCo\n0.25 0.75 0.50\nP\n0.63 0.63 0.26\nP\n0.37 0.37 0.74", "composition_energy": 0.8759999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00747", "zmatrix": "Ti\nTi 1 4.7\nTi 2 2.9 1 141\nTi 3 4.7 2 141 1 180\nSn 4 3.0 3 38 2 0\nSn 1 3.0 2 38 3 0\nC 1 2.1 6 98 2 -132\nC 2 2.1 3 48 6 90", "atoms_params": {}, "local_env": "P6_3/mmc\nC (2a) [Ti]1[Ti][Ti]2C34[Ti]1[Ti]3[Ti]24\nSn (2d) [Sn@@]123[Sn@@]45[Ti@@]61[Ti@]17[Sn@@]85[Ti]59%10[Ti]%1134[Ti]345[Sn@@]52[Ti]61([Sn@@]35[Sn@]78%10)[Sn@@]9%114\nTi (4f) [C][Ti]12([C])([C])[Sn]3[Sn]1[Sn]23", "cif_p1": "data_Ti2SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 13.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2SnC\n_chemical_formula_sum 'Ti4 Sn2 C2'\n_cell_volume 120.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti2 1 0.33 0.67 0.08 1.0\n Ti Ti3 1 0.33 0.67 0.42 1.0\n Ti Ti4 1 0.67 0.33 0.58 1.0\n Ti Ti5 1 0.67 0.33 0.92 1.0\n Sn Sn6 1 0.33 0.67 0.75 1.0\n Sn Sn7 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", "composition": "C2Sn2Ti4", "crystal_llm_rep": "3.2 3.2 13.8\n90 90 119\nTi\n0.33 0.67 0.08\nTi\n0.33 0.67 0.42\nTi\n0.67 0.33 0.58\nTi\n0.67 0.33 0.92\nSn\n0.33 0.67 0.75\nSn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", "composition_energy": 1.412, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00751", "zmatrix": "Sc\nGa 1 2.9\nGa 2 2.9 1 60\nGa 2 2.9 1 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nSc (1a) [Ga][Sc]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nGa (3c) [Ga]1[Sc]23[Ga][Sc]451[Ga][Sc]16([Ga]4)[Ga]5[Sc]([Ga]2)([Ga]3)([Ga]1)[Ga]6", "cif_p1": "data_ScGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGa3\n_chemical_formula_sum 'Sc1 Ga3'\n_cell_volume 70.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Ga Ga2 1 0.5 0.0 0.5 1.0\n Ga Ga3 1 0.0 0.5 0.5 1.0\n", "composition": "Ga3Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.00 0.00 0.00\nGa\n0.50 0.50 0.00\nGa\n0.50 0.00 0.50\nGa\n0.00 0.50 0.50", "composition_energy": 1.264, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00754", "zmatrix": "Yb\nYb 1 3.5\nCu 1 3.0 2 125\nCu 2 3.0 1 55 3 -60\nGe 3 2.5 1 66 4 64\nGe 4 2.5 1 66 2 -72", "atoms_params": {}, "local_env": "P6_3/mmc\nYb (2a) [Ge]12[Cu@@]34[Yb]5672[Cu@]21[Yb]184([Cu@@]7([Ge]35)[Ge]62)[Ge@]23[Cu]4[Ge@@]58[Yb]6734[Ge@@]1([Cu]26)[Cu]57\nGe (2c) [Yb]12[Yb@]34[Cu]561[Ge@]14[Cu]423[Yb]2[Yb]4[Cu]312[Yb]5[Yb]63\nCu (2d) [Yb]1[Yb]2[Ge@]34[Cu]5671[Ge@]12[Yb@@]26[Ge@@]7([Yb]4[Yb]35)[Yb]12", "cif_p1": "data_YbCuGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 7.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbCuGe\n_chemical_formula_sum 'Yb2 Cu2 Ge2'\n_cell_volume 113.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb4 1 0.0 0.0 0.5 1.0\n Yb Yb5 1 0.0 0.0 1.0 1.0\n Cu Cu0 1 0.33 0.67 0.25 1.0\n Cu Cu1 1 0.67 0.33 0.75 1.0\n Ge Ge2 1 0.67 0.33 0.25 1.0\n Ge Ge3 1 0.33 0.67 0.75 1.0\n", "composition": "Cu2Ge2Yb2", "crystal_llm_rep": "4.3 4.3 7.1\n90 90 120\nYb\n0.00 0.00 0.50\nYb\n0.00 0.00 1.00\nCu\n0.33 0.67 0.25\nCu\n0.67 0.33 0.75\nGe\n0.67 0.33 0.25\nGe\n0.33 0.67 0.75", "composition_energy": 1.224, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00793", "zmatrix": "Er\nEr 1 3.9\nZr 1 3.6 2 101\nZr 3 3.0 1 65 2 -95\nSb 3 3.1 4 61 1 -61\nSb 2 3.1 1 52 5 -180", "atoms_params": {}, "local_env": "I4/mmm\nZr (2c) [Er]1[Zr]234[Sb]5[Er]2[Zr]261[Zr]1784[Sb]3[Zr]357[Er]4[Sb]2[Zr]84([Sb]61)[Er]3\nSb (2e) [Er]12[Er]34[Er]5[Zr]61[Zr]172[Er]4[Zr]247[Er]3[Zr]562[Sb]14\nEr (2e) [Sb]12[Er]345[Sb]6[Zr@@]71[Zr@]12[Sb]4[Zr]251[Sb]3[Zr@]672.[Er][Sb]([Er])[Er].[Er]", "cif_p1": "data_ErZrSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 8.8\n_cell_angle_alpha 104.03\n_cell_angle_beta 104.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErZrSb\n_chemical_formula_sum 'Er2 Zr2 Sb2'\n_cell_volume 150.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.68 0.68 0.35 1.0\n Er Er5 1 0.32 0.32 0.65 1.0\n Zr Zr0 1 0.0 0.5 0.0 1.0\n Zr Zr1 1 0.5 0.0 0.0 1.0\n Sb Sb2 1 0.13 0.13 0.27 1.0\n Sb Sb3 1 0.87 0.87 0.73 1.0\n", "composition": "Er2Sb2Zr2", "crystal_llm_rep": "4.3 4.3 8.8\n104 104 90\nEr\n0.68 0.68 0.35\nEr\n0.32 0.32 0.65\nZr\n0.00 0.50 0.00\nZr\n0.50 0.00 0.00\nSb\n0.13 0.13 0.27\nSb\n0.87 0.87 0.73", "composition_energy": 1.05, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00795", "zmatrix": "Re\nRe 1 8.0\nF 2 4.5 1 27\nF 3 4.1 1 62 2 0\nF 3 3.2 1 72 4 -102\nF 4 3.2 2 72 3 102\nF 3 2.5 5 65 1 85\nF 4 2.5 6 65 2 -85\nF 5 2.5 4 15 3 -141\nF 6 2.5 3 15 4 141\nF 1 1.9 5 15 7 -45\nF 2 1.9 6 15 8 45\nF 1 1.9 11 73 4 -26\nF 2 1.9 12 73 3 26\nF 5 2.9 3 63 7 -95\nF 6 2.9 4 63 8 95", "atoms_params": {}, "local_env": "P-1\nRe (2i) F[Re](F)(F)(F)(F)F.[F]\nF (2i) F[Re](F)(F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)(F)F\nF (2i) F[Re](F)F", "cif_p1": "data_ReF7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 5.17\n_cell_length_c 9.3\n_cell_angle_alpha 86.58\n_cell_angle_beta 90.86\n_cell_angle_gamma 65.74\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReF7\n_chemical_formula_sum 'Re2 F14'\n_cell_volume 227.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.87 0.86 0.75 1.0\n Re Re1 1 0.13 0.14 0.25 1.0\n F F2 1 0.59 0.17 0.65 1.0\n F F3 1 0.41 0.83 0.35 1.0\n F F4 1 0.15 0.58 0.86 1.0\n F F5 1 0.85 0.42 0.14 1.0\n F F6 1 0.73 0.06 0.92 1.0\n F F7 1 0.27 0.94 0.08 1.0\n F F8 1 0.15 0.78 0.61 1.0\n F F9 1 0.85 0.22 0.39 1.0\n F F10 1 0.64 0.7 0.84 1.0\n F F11 1 0.36 0.3 0.16 1.0\n F F12 1 0.77 0.66 0.61 1.0\n F F13 1 0.23 0.34 0.39 1.0\n F F14 1 0.06 0.1 0.77 1.0\n F F15 1 0.94 0.9 0.23 1.0\n", "composition": "F14Re2", "crystal_llm_rep": "5.2 5.2 9.3\n86 90 65\nRe\n0.87 0.86 0.75\nRe\n0.13 0.14 0.25\nF\n0.59 0.17 0.65\nF\n0.41 0.83 0.35\nF\n0.15 0.58 0.86\nF\n0.85 0.42 0.14\nF\n0.73 0.06 0.92\nF\n0.27 0.94 0.08\nF\n0.15 0.78 0.61\nF\n0.85 0.22 0.39\nF\n0.64 0.70 0.84\nF\n0.36 0.30 0.16\nF\n0.77 0.66 0.61\nF\n0.23 0.34 0.39\nF\n0.06 0.10 0.77\nF\n0.94 0.90 0.23", "composition_energy": 0.8320000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00797", "zmatrix": "Gd\nGd 1 4.6\nS 1 2.9 2 36\nS 2 2.9 1 36 3 -180\nF 2 2.5 4 71 3 145\nF 2 2.5 5 66 4 -77", "atoms_params": {}, "local_env": "P4/nmm\nF (2a) F[Gd]12S[Gd]2S1.F[Gd]1(F)S[Gd](S1)(F)F\nGd (2c) F[Gd]([S])([S])(F)(F)F.[S].[S].[S]\nS (2c) F[Gd]1S[Gd]234[S]1([Gd]S2)([Gd](S3)F)[Gd](S4)(F)F", "cif_p1": "data_GdSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdSF\n_chemical_formula_sum 'Gd2 S2 F2'\n_cell_volume 102.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd4 1 0.75 0.75 0.77 1.0\n Gd Gd5 1 0.25 0.25 0.23 1.0\n S S2 1 0.25 0.25 0.64 1.0\n S S3 1 0.75 0.75 0.36 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", "composition": "F2Gd2S2", "crystal_llm_rep": "3.8 3.8 6.9\n90 90 90\nGd\n0.75 0.75 0.77\nGd\n0.25 0.25 0.23\nS\n0.25 0.25 0.64\nS\n0.75 0.75 0.36\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", "composition_energy": 0.6660000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00808", "zmatrix": "Cr\nSi 1 2.5\nSi 1 2.5 2 61", "atoms_params": {}, "local_env": "I4/mmm\nCr (1a) [Si]1[Si]2[Si@@]34[Si][Si]5[Si@@]61[Si]1[Cr]725([Si]6[Si]37)[Si]41\nSi (2e) [Si]1[Cr]234[Si][Cr]567[Cr]891[Si]1%1045[Cr]48([Si]2)[Si]691[Cr]7%104[Si]3", "cif_p1": "data_CrSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 4.35\n_cell_angle_alpha 110.74\n_cell_angle_beta 110.74\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSi2\n_chemical_formula_sum 'Cr1 Si2'\n_cell_volume 35.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.66 0.66 0.33 1.0\n Si Si1 1 0.34 0.34 0.67 1.0\n", "composition": "CrSi2", "crystal_llm_rep": "3.1 3.1 4.4\n110 110 89\nCr\n0.00 0.00 0.00\nSi\n0.66 0.66 0.33\nSi\n0.34 0.34 0.67", "composition_energy": 0.2857572815533981, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00815", "zmatrix": "Ho\nHo 1 7.0\nHo 1 3.6 2 14\nAl 2 3.1 3 56 1 49\nAl 3 3.1 4 97 2 98\nAl 4 2.8 1 25 3 -159\nNi 6 2.7 5 30 1 40\nNi 4 2.7 5 30 2 -40\nNi 4 2.5 6 56 3 69", "atoms_params": {}, "local_env": "P-62m\nNi (1b) [Al]1234[Al]567[Al]891[Ho]12[Al]2%10%11[Ni]%12468[Al]41%10[Ho]35[Al]%11%124[Ho]792\nNi (2c) [Ho]1234[Ho]567[Al]891[Ho]1%104[Ho]4%11%123[Al]325[Ho]2574[Ho]4681[Ni]9%1132[Al]%10%1254\nAl (3f) [Al]12345[Ni]678[Al]9%10%114[Ni]4%121[Al]1569[Ho]567[Ni]793[Ho]415[Ho]137[Ni]452[Ho]8%10([Ho]%11%1214)[Ho]6935\nHo (3g) [Al]1[Ni]2[Al]3[Al]4[Ni]1[Ho]1562[Ni]234[Al]3[Ni]6[Al]1[Ni]5[Al]23", "cif_p1": "data_HoAlNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.91\n_cell_length_b 6.91\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoAlNi\n_chemical_formula_sum 'Ho3 Al3 Ni3'\n_cell_volume 161.28\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho6 1 0.0 0.58 0.5 1.0\n Ho Ho7 1 0.58 0.0 0.5 1.0\n Ho Ho8 1 0.42 0.42 0.5 1.0\n Al Al0 1 0.24 0.0 0.0 1.0\n Al Al1 1 0.76 0.76 0.0 1.0\n Al Al2 1 0.0 0.24 0.0 1.0\n Ni Ni3 1 0.33 0.67 0.0 1.0\n Ni Ni4 1 0.67 0.33 0.0 1.0\n Ni Ni5 1 0.0 0.0 0.5 1.0\n", "composition": "Al3Ho3Ni3", "crystal_llm_rep": "6.9 6.9 3.9\n90 90 120\nHo\n0.00 0.58 0.50\nHo\n0.58 0.00 0.50\nHo\n0.42 0.42 0.50\nAl\n0.24 0.00 0.00\nAl\n0.76 0.76 0.00\nAl\n0.00 0.24 0.00\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.00 0.00 0.50", "composition_energy": 1.5809999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00835", "zmatrix": "Sr\nSr 1 3.6\nSr 2 4.2 1 73\nSr 1 4.2 2 73 3 -180\nSr 2 3.6 4 50 1 117\nSr 1 3.6 3 50 2 -117\nB 5 4.3 4 79 2 -167\nB 6 4.3 3 79 1 167\nB 5 2.8 2 51 1 -91\nB 6 2.8 1 51 2 91\nB 8 2.6 3 27 6 -98\nB 7 2.6 4 27 5 98\nN 6 2.8 8 65 10 -58\nN 5 2.8 7 65 9 58\nN 9 1.6 5 71 2 79\nN 10 1.6 6 71 1 -79\nN 3 2.6 1 23 6 76\nN 4 2.6 2 23 5 -76\nN 10 1.4 1 67 6 -71\nN 9 1.4 2 67 5 71\nN 8 1.4 11 24 3 36\nN 7 1.4 12 24 4 -36", "atoms_params": {}, "local_env": "P-1\nN (2i) [B][N]\nN (2i) [B][N][B]\nSr (2i) [B][N][Sr][N][B][N].[N][Sr].[N].[N]\nN (2i) [N]1[B][B]1\nN (2i) [N]1[B][B]1\nN (2i) [N]1[B][B]1\nB (2i) [N]B([N])[N]\nB (2i) [N]B([N])[N]\nB (2i) [N]B([N])[N]\nSr (2i) [N][Sr][N].[B][N].[N].[N]\nSr (2i) [N][Sr][N].[N].[N].[N].[N].[N]", "cif_p1": "data_Sr3B3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.93\n_cell_length_b 6.38\n_cell_length_c 11.22\n_cell_angle_alpha 98.18\n_cell_angle_beta 138.76\n_cell_angle_gamma 87.39\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3B3N5\n_chemical_formula_sum 'Sr6 B6 N10'\n_cell_volume 322.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.67 0.27 0.62 1.0\n Sr Sr1 1 0.33 0.73 0.38 1.0\n Sr Sr2 1 0.58 0.89 0.86 1.0\n Sr Sr3 1 0.42 0.11 0.14 1.0\n Sr Sr4 1 0.74 0.66 0.3 1.0\n Sr Sr5 1 0.26 0.34 0.7 1.0\n B B6 1 0.92 0.41 0.02 1.0\n B B7 1 0.08 0.59 0.98 1.0\n B B8 1 0.89 0.91 0.59 1.0\n B B9 1 0.11 0.09 0.41 1.0\n B B10 1 0.09 0.8 0.8 1.0\n B B11 1 0.91 0.2 0.2 1.0\n N N12 1 0.11 0.03 0.79 1.0\n N N13 1 0.89 0.97 0.21 1.0\n N N14 1 0.94 0.68 0.62 1.0\n N N15 1 0.06 0.32 0.38 1.0\n N N16 1 0.76 0.53 0.86 1.0\n N N17 1 0.24 0.47 0.14 1.0\n N N18 1 0.34 0.01 0.58 1.0\n N N19 1 0.66 0.99 0.42 1.0\n N N20 1 0.2 0.72 0.96 1.0\n N N21 1 0.8 0.28 0.04 1.0\n", "composition": "B6N10Sr6", "crystal_llm_rep": "6.9 6.4 11.2\n98 138 87\nSr\n0.67 0.27 0.62\nSr\n0.33 0.73 0.38\nSr\n0.58 0.89 0.86\nSr\n0.42 0.11 0.14\nSr\n0.74 0.66 0.30\nSr\n0.26 0.34 0.70\nB\n0.92 0.41 0.02\nB\n0.08 0.59 0.98\nB\n0.89 0.91 0.59\nB\n0.11 0.09 0.41\nB\n0.09 0.80 0.80\nB\n0.91 0.20 0.20\nN\n0.11 0.03 0.79\nN\n0.89 0.97 0.21\nN\n0.94 0.68 0.62\nN\n0.06 0.32 0.38\nN\n0.76 0.53 0.86\nN\n0.24 0.47 0.14\nN\n0.34 0.01 0.58\nN\n0.66 0.99 0.42\nN\n0.20 0.72 0.96\nN\n0.80 0.28 0.04", "composition_energy": 3.1799999999999993, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00839", "zmatrix": "Dy\nDy 1 3.9\nZr 1 3.6 2 101\nZr 3 3.0 1 65 2 -95\nSb 4 3.1 3 61 1 61\nSb 2 3.1 1 52 5 180", "atoms_params": {}, "local_env": "I4/mmm\nZr (2c) [Sb]12[Dy@]34[Zr]562[Sb]2[Zr]781[Dy]3[Zr]139[Dy@@]%107[Dy]6[Zr]64([Zr]5281[Sb]96)[Sb]3%10\nDy (2e) [Sb]12[Dy]345[Sb]6[Zr@@]71[Zr@@]12[Sb]4[Zr]251[Sb]3[Zr@]672.[Dy]1[Dy]2[Sb]3[Dy]1[Dy]23\nSb (2e) [Sb]12[Zr]345[Zr]672[Zr]281[Zr]13[Dy]394[Dy]456[Dy]578[Dy]213[Dy]945", "cif_p1": "data_DyZrSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 8.86\n_cell_angle_alpha 103.96\n_cell_angle_beta 103.96\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyZrSb\n_chemical_formula_sum 'Dy2 Zr2 Sb2'\n_cell_volume 152.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.68 0.68 0.35 1.0\n Dy Dy5 1 0.32 0.32 0.65 1.0\n Zr Zr0 1 0.0 0.5 0.0 1.0\n Zr Zr1 1 0.5 0.0 0.0 1.0\n Sb Sb2 1 0.13 0.13 0.27 1.0\n Sb Sb3 1 0.87 0.87 0.73 1.0\n", "composition": "Dy2Sb2Zr2", "crystal_llm_rep": "4.3 4.3 8.9\n103 103 90\nDy\n0.68 0.68 0.35\nDy\n0.32 0.32 0.65\nZr\n0.00 0.50 0.00\nZr\n0.50 0.00 0.00\nSb\n0.13 0.13 0.27\nSb\n0.87 0.87 0.73", "composition_energy": 1.05, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00842", "zmatrix": "Mo\nMo 1 4.1\nMo 2 2.7 1 71\nMo 1 2.7 2 112 3 -136\nMo 3 2.7 2 60 1 48\nMo 1 2.7 4 60 5 -92\nMo 2 2.9 5 62 4 -48\nMo 7 2.8 4 46 1 -70\nN 8 2.1 1 50 4 124\nN 7 2.1 4 21 1 25\nN 6 2.2 1 52 5 29\nN 4 2.2 6 52 10 80\nN 5 2.2 12 57 10 -123\nN 9 2.9 1 93 2 -68\nN 1 2.2 14 51 9 -114\nN 5 2.2 2 52 3 64", "atoms_params": {}, "local_env": "P6_3mc\nMo (2a) [N][Mo]([N])([N])([N])([N])[N]\nN (2b) [Mo]12[Mo]3[Mo@@]41[N@@]15[Mo@@]62[Mo@@]31[Mo@@]456\nN (6c) [Mo]12[Mo@@]34[Mo@]52[N@@]24[Mo@]41[Mo]3[Mo@]524\nMo (6c) [N][Mo]12([N])([N])[N][Mo]3N2[Mo]3[N]1", "cif_p1": "data_MoN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 5.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoN\n_chemical_formula_sum 'Mo8 N8'\n_cell_volume 163.84\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.51 0.49 0.75 1.0\n Mo Mo1 1 0.02 0.51 0.25 1.0\n Mo Mo2 1 0.49 0.98 0.25 1.0\n Mo Mo3 1 0.51 0.02 0.75 1.0\n Mo Mo4 1 0.49 0.51 0.25 1.0\n Mo Mo5 1 0.98 0.49 0.75 1.0\n Mo Mo6 1 0.0 0.0 0.26 1.0\n Mo Mo7 1 0.0 0.0 0.76 1.0\n N N8 1 0.17 0.33 0.99 1.0\n N N9 1 0.33 0.17 0.49 1.0\n N N10 1 0.83 0.67 0.49 1.0\n N N11 1 0.83 0.17 0.49 1.0\n N N12 1 0.67 0.33 0.02 1.0\n N N13 1 0.17 0.83 0.99 1.0\n N N14 1 0.67 0.83 0.99 1.0\n N N15 1 0.33 0.67 0.52 1.0\n", "composition": "Mo8N8", "crystal_llm_rep": "5.8 5.8 5.7\n90 90 119\nMo\n0.51 0.49 0.75\nMo\n0.02 0.51 0.25\nMo\n0.49 0.98 0.25\nMo\n0.51 0.02 0.75\nMo\n0.49 0.51 0.25\nMo\n0.98 0.49 0.75\nMo\n0.00 0.00 0.26\nMo\n0.00 0.00 0.76\nN\n0.17 0.33 0.99\nN\n0.33 0.17 0.49\nN\n0.83 0.67 0.49\nN\n0.83 0.17 0.49\nN\n0.67 0.33 0.02\nN\n0.17 0.83 0.99\nN\n0.67 0.83 0.99\nN\n0.33 0.67 0.52", "composition_energy": 0.9999999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00862", "zmatrix": "Li\nLi 1 5.7\nLi 2 3.0 1 99\nLi 2 5.1 3 100 1 -74\nLi 3 4.2 2 70 4 52\nLi 4 2.9 1 31 2 92\nLi 4 2.9 6 60 1 -16\nLi 2 2.9 3 60 1 40\nSi 4 3.3 5 63 7 86\nSi 9 2.4 5 32 4 55\nSi 7 3.1 2 36 10 -111\nSi 11 2.4 10 35 2 -79\nSi 8 3.3 1 63 3 -86\nSi 13 2.4 1 32 8 -55\nSi 3 3.1 6 36 14 111\nSi 15 2.4 14 35 12 31", "atoms_params": {}, "local_env": "I4_1/a\nSi (8f) [Li][Si][Si]([Si][Li])([Si])[Li].[Li][Li].[Li][Li]\nLi (8f) [Li][Si][Si][Li].[Li][Si][Si][Si]([Si]([Si])[Li])[Li].[Li][Li]", "cif_p1": "data_LiSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75\n_cell_length_b 7.21\n_cell_length_c 7.21\n_cell_angle_alpha 80.85\n_cell_angle_beta 66.49\n_cell_angle_gamma 66.49\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSi\n_chemical_formula_sum 'Li8 Si8'\n_cell_volume 250.96\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.14 0.8 0.03 1.0\n Li Li1 1 0.17 0.47 0.8 1.0\n Li Li2 1 0.44 0.03 0.7 1.0\n Li Li3 1 0.97 0.7 0.47 1.0\n Li Li4 1 0.86 0.2 0.97 1.0\n Li Li5 1 0.83 0.53 0.2 1.0\n Li Li6 1 0.56 0.97 0.3 1.0\n Li Li7 1 0.03 0.3 0.53 1.0\n Si Si8 1 0.71 0.84 0.94 1.0\n Si Si9 1 0.64 0.56 0.84 1.0\n Si Si10 1 0.05 0.94 0.66 1.0\n Si Si11 1 0.48 0.66 0.56 1.0\n Si Si12 1 0.29 0.16 0.06 1.0\n Si Si13 1 0.36 0.44 0.16 1.0\n Si Si14 1 0.95 0.06 0.34 1.0\n Si Si15 1 0.52 0.34 0.44 1.0\n", "composition": "Li8Si8", "crystal_llm_rep": "5.7 7.2 7.2\n80 66 66\nLi\n0.14 0.80 0.03\nLi\n0.17 0.47 0.80\nLi\n0.44 0.03 0.70\nLi\n0.97 0.70 0.47\nLi\n0.86 0.20 0.97\nLi\n0.83 0.53 0.20\nLi\n0.56 0.97 0.30\nLi\n0.03 0.30 0.53\nSi\n0.71 0.84 0.94\nSi\n0.64 0.56 0.84\nSi\n0.05 0.94 0.66\nSi\n0.48 0.66 0.56\nSi\n0.29 0.16 0.06\nSi\n0.36 0.44 0.16\nSi\n0.95 0.06 0.34\nSi\n0.52 0.34 0.44", "composition_energy": 1.2830291262135922, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00874", "zmatrix": "Mg\nPd 1 6.8\nF 1 2.0 2 55\nF 1 2.0 3 91 2 45\nF 1 2.0 4 89 3 -89\nF 1 2.0 3 89 5 91\nF 1 2.0 4 89 6 -77\nF 1 2.0 6 89 7 89", "atoms_params": {}, "local_env": "R-3\nPd (1a) F[Pd](F)(F)(F)(F)F\nMg (1b) F[Mg]F.[F].[F].[F].[F]\nF (6f) F[Pd].[Mg]", "cif_p1": "data_MgPdF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 5.44\n_cell_angle_alpha 56.03\n_cell_angle_beta 56.03\n_cell_angle_gamma 56.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPdF6\n_chemical_formula_sum 'Mg1 Pd1 F6'\n_cell_volume 103.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.5 0.5 0.5 1.0\n Pd Pd7 1 0.0 0.0 0.0 1.0\n F F0 1 0.38 0.11 0.76 1.0\n F F1 1 0.11 0.76 0.38 1.0\n F F2 1 0.24 0.62 0.89 1.0\n F F3 1 0.89 0.24 0.62 1.0\n F F4 1 0.62 0.89 0.24 1.0\n F F5 1 0.76 0.38 0.11 1.0\n", "composition": "F6MgPd", "crystal_llm_rep": "5.4 5.4 5.4\n56 56 56\nMg\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nF\n0.38 0.11 0.76\nF\n0.11 0.76 0.38\nF\n0.24 0.62 0.89\nF\n0.89 0.24 0.62\nF\n0.62 0.89 0.24\nF\n0.76 0.38 0.11", "composition_energy": 0.45899999999999996, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-00875", "zmatrix": "Hf\nHf 1 4.4\nGe 2 2.8 1 111\nGe 3 2.6 2 63 1 101\nS 2 2.7 1 36 3 29\nS 1 2.7 2 36 5 -180", "atoms_params": {}, "local_env": "P4/nmm\nGe (2a) [Hf]12[Hf]3[Ge]4[Ge@]56[Ge]1[Hf]([Ge]36)[Hf]4[Ge]25\nS (2c) S1[Hf]234S[Hf@@]56[Hf@@]71[S]145[Hf@@]7(S2)[Hf@]61S3\nHf (2c) [S][Hf]([Ge]1[Ge][Ge][Ge]1)([S])([S])([S])[S]", "cif_p1": "data_HfGeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 7.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGeS\n_chemical_formula_sum 'Hf2 Ge2 S2'\n_cell_volume 105.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf4 1 0.75 0.75 0.73 1.0\n Hf Hf5 1 0.25 0.25 0.27 1.0\n Ge Ge2 1 0.25 0.75 0.0 1.0\n Ge Ge3 1 0.75 0.25 0.0 1.0\n S S0 1 0.75 0.75 0.38 1.0\n S S1 1 0.25 0.25 0.62 1.0\n", "composition": "Ge2Hf2S2", "crystal_llm_rep": "3.6 3.6 8.0\n90 90 90\nHf\n0.75 0.75 0.73\nHf\n0.25 0.25 0.27\nGe\n0.25 0.75 0.00\nGe\n0.75 0.25 0.00\nS\n0.75 0.75 0.38\nS\n0.25 0.25 0.62", "composition_energy": 1.4500000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00878", "zmatrix": "Zr\nZr 1 4.7\nZr 1 4.0 2 125\nZr 1 4.0 2 55 3 60\nPd 1 2.9 3 45 4 90\nPd 5 2.9 1 60 4 35\nPd 1 2.9 6 60 4 -55\nPd 2 2.9 5 59 4 110\nPd 8 2.9 2 60 4 -35\nPd 2 2.9 9 60 4 55\nPd 6 2.9 7 60 3 -1\nPd 11 2.8 7 61 6 110\nPd 11 2.8 12 60 6 55\nPd 6 2.9 9 35 4 -121\nPd 14 2.8 5 45 8 -45\nPd 14 2.8 15 60 9 55", "atoms_params": {}, "local_env": "P6_3/mmc\nZr (2a) [Pd]1234[Pd]567[Pd]83[Pd]39[Pd]%10%111[Pd]12[Pd]27[Pd]7%126[Zr]645%10[Pd]43%11[Pd]12[Pd]%1264[Pd]897\nZr (2c) [Pd]1234[Pd]567[Pd]82[Pd]29[Pd]%10%111[Zr]1%1246[Pd]467[Pd]89[Pd]7%126[Pd]2%101[Pd]1%11[Pd]35[Pd]471\nPd (6g) [Pd]1234[Zr@]56[Pd]783[Pd]39%104[Pd]4%11%12[Zr@]%131[Pd@]12[Pd]273[Zr@]%111[Pd]1%10%12[Pd@@]5([Pd@@]64%13)[Zr]8921\nPd (6h) [Pd@@]123[Pd@]45[Zr@@]61[Pd]178[Zr@]95[Pd]5%10%11[Zr@@]24[Pd]245[Zr@]53[Pd]361[Pd]125[Pd]79%10[Pd]8%11431", "cif_p1": "data_ZrPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 9.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPd3\n_chemical_formula_sum 'Zr4 Pd12'\n_cell_volume 264.47\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.5 1.0\n Zr Zr1 1 0.0 0.0 0.0 1.0\n Zr Zr2 1 0.67 0.33 0.75 1.0\n Zr Zr3 1 0.33 0.67 0.25 1.0\n Pd Pd4 1 0.5 0.0 0.5 1.0\n Pd Pd5 1 0.5 0.5 0.5 1.0\n Pd Pd6 1 0.0 0.5 0.5 1.0\n Pd Pd7 1 0.5 0.0 0.0 1.0\n Pd Pd8 1 0.5 0.5 0.0 1.0\n Pd Pd9 1 0.0 0.5 0.0 1.0\n Pd Pd10 1 0.17 0.34 0.75 1.0\n Pd Pd11 1 0.17 0.83 0.75 1.0\n Pd Pd12 1 0.66 0.83 0.75 1.0\n Pd Pd13 1 0.83 0.66 0.25 1.0\n Pd Pd14 1 0.83 0.17 0.25 1.0\n Pd Pd15 1 0.34 0.17 0.25 1.0\n", "composition": "Pd12Zr4", "crystal_llm_rep": "5.7 5.7 9.4\n90 90 119\nZr\n0.00 0.00 0.50\nZr\n0.00 0.00 0.00\nZr\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.50\nPd\n0.00 0.50 0.50\nPd\n0.50 0.00 0.00\nPd\n0.50 0.50 0.00\nPd\n0.00 0.50 0.00\nPd\n0.17 0.34 0.75\nPd\n0.17 0.83 0.75\nPd\n0.66 0.83 0.75\nPd\n0.83 0.66 0.25\nPd\n0.83 0.17 0.25\nPd\n0.34 0.17 0.25", "composition_energy": 0.8520000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00884", "zmatrix": "Er\nEr 1 5.1\nB 1 2.7 2 19\nB 3 1.8 1 71 2 0\nB 4 1.9 1 68 3 -133\nB 3 1.9 1 68 4 133\nC 1 2.4 6 123 5 -125", "atoms_params": {}, "local_env": "Immm\nC (1a) [B][C][B]\nB (2g) [B]B([C])[B]\nB (2h) [B]B([B])[B]\nEr (2j) B1=B[C]2[Er@@]3([C]([B]1)B=B[B]2)B1B=BB3B=B1", "cif_p1": "data_Er2B4C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 5.21\n_cell_length_c 5.21\n_cell_angle_alpha 77.97\n_cell_angle_beta 71.79\n_cell_angle_gamma 71.79\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2B4C\n_chemical_formula_sum 'Er2 B4 C1'\n_cell_volume 79.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.27 0.23 0.23 1.0\n Er Er1 1 0.73 0.77 0.77 1.0\n B B2 1 0.5 0.37 0.63 1.0\n B B3 1 0.5 0.63 0.37 1.0\n B B4 1 0.0 0.77 0.23 1.0\n B B5 1 0.0 0.23 0.77 1.0\n C C6 1 0.0 0.0 0.0 1.0\n", "composition": "CB4Er2", "crystal_llm_rep": "3.3 5.2 5.2\n77 71 71\nEr\n0.27 0.23 0.23\nEr\n0.73 0.77 0.77\nB\n0.50 0.37 0.63\nB\n0.50 0.63 0.37\nB\n0.00 0.77 0.23\nB\n0.00 0.23 0.77\nC\n0.00 0.00 0.00", "composition_energy": 0.839, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00890", "zmatrix": "Dy\nDy 1 3.6\nS 2 2.9 1 106\nO 2 2.3 1 38 3 -43\nO 1 2.3 2 38 4 -180", "atoms_params": {}, "local_env": "P-3m1\nS (1a) O1[Dy]2O[Dy]3S452([Dy]1O3)[Dy]1O[Dy]5O[Dy]4O1\nO (2d) [Dy]O[Dy]1O[Dy]O[Dy]O1\nDy (2d) [O][Dy]([S])([S])([O])([O])[O].[S]", "cif_p1": "data_Dy2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 6.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2SO2\n_chemical_formula_sum 'Dy2 S1 O2'\n_cell_volume 83.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy3 1 0.67 0.33 0.72 1.0\n Dy Dy4 1 0.33 0.67 0.28 1.0\n S S2 1 0.0 0.0 0.0 1.0\n O O0 1 0.67 0.33 0.37 1.0\n O O1 1 0.33 0.67 0.63 1.0\n", "composition": "Dy2O2S", "crystal_llm_rep": "3.8 3.8 6.6\n90 90 119\nDy\n0.67 0.33 0.72\nDy\n0.33 0.67 0.28\nS\n0.00 0.00 0.00\nO\n0.67 0.33 0.37\nO\n0.33 0.67 0.63", "composition_energy": 0.40800000000000003, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00891", "zmatrix": "Eu\nEu 1 3.8\nTi 2 3.3 1 76\nO 3 2.0 1 0 2 -180\nO 2 2.4 1 47 4 180\nO 3 2.0 2 54 4 119\nO 3 2.0 2 54 6 123", "atoms_params": {}, "local_env": "I4/mmm\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nO (2c) O1[Ti]234[Eu@]56[Ti]781[Eu@@]2([Eu@]357)[Eu@]468\nO (2e) O1[Ti]234[Eu@]56[Eu]781[Eu@@]2([Eu@]357)[Eu@]468\nEu (2e) [O][Eu]([O])([O])([O])([O])[O].[O].[O].[O]", "cif_p1": "data_Eu2TiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 6.81\n_cell_angle_alpha 106.73\n_cell_angle_beta 106.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu2TiO4\n_chemical_formula_sum 'Eu2 Ti1 O4'\n_cell_volume 95.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.36 0.36 0.71 1.0\n Eu Eu1 1 0.64 0.64 0.29 1.0\n Ti Ti2 1 0.0 0.0 0.0 1.0\n O O3 1 0.16 0.16 0.33 1.0\n O O4 1 0.84 0.84 0.67 1.0\n O O5 1 0.0 0.5 0.0 1.0\n O O6 1 0.5 0.0 0.0 1.0\n", "composition": "Eu2O4Ti", "crystal_llm_rep": "3.9 3.9 6.8\n106 106 90\nEu\n0.36 0.36 0.71\nEu\n0.64 0.64 0.29\nTi\n0.00 0.00 0.00\nO\n0.16 0.16 0.33\nO\n0.84 0.84 0.67\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", "composition_energy": 0.273, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-00900", "zmatrix": "Sr\nSr 1 3.9\nTi 1 3.4 2 55\nTi 2 3.4 1 55 3 90\nO 3 2.0 1 58 4 -124\nO 3 2.0 5 90 2 132\nO 3 2.0 4 5 1 45\nO 3 2.0 2 51 7 120\nO 4 2.0 2 55 1 60\nO 3 2.0 1 55 2 60", "atoms_params": {}, "local_env": "I4/mcm\nO (2a) [Ti]O[Ti]\nSr (2b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (4h) O1[Ti]2[Sr][Ti]1[Sr]2", "cif_p1": "data_SrTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 5.58\n_cell_angle_alpha 119.93\n_cell_angle_beta 119.93\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTiO3\n_chemical_formula_sum 'Sr2 Ti2 O6'\n_cell_volume 122.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.75 0.25 0.5 1.0\n Sr Sr9 1 0.25 0.75 0.5 1.0\n Ti Ti6 1 0.5 0.5 0.0 1.0\n Ti Ti7 1 0.0 0.0 0.0 1.0\n O O0 1 0.77 0.27 0.0 1.0\n O O1 1 0.73 0.77 0.0 1.0\n O O2 1 0.27 0.23 0.0 1.0\n O O3 1 0.23 0.73 0.0 1.0\n O O4 1 0.25 0.25 0.5 1.0\n O O5 1 0.75 0.75 0.5 1.0\n", "composition": "O6Sr2Ti2", "crystal_llm_rep": "5.6 5.6 5.6\n119 119 89\nSr\n0.75 0.25 0.50\nSr\n0.25 0.75 0.50\nTi\n0.50 0.50 0.00\nTi\n0.00 0.00 0.00\nO\n0.77 0.27 0.00\nO\n0.73 0.77 0.00\nO\n0.27 0.23 0.00\nO\n0.23 0.73 0.00\nO\n0.25 0.25 0.50\nO\n0.75 0.75 0.50", "composition_energy": 0.8640000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00902", "zmatrix": "Eu\nAl 1 3.4\nAl 2 2.7 1 67\nAl 2 2.7 1 67 3 142\nCu 4 2.6 2 58 1 70\nCu 3 2.6 2 58 1 -70", "atoms_params": {}, "local_env": "P6/mmm\nEu (1a) [Cu]1234[Al@]56[Al@]73[Cu]389[Al@]%102[Al@]21[Cu]1%115[Eu]5%1243[Cu]34%13[Al@]%14%15[Al@@]61[Cu]1%12%14[Al@]2%11[Al@]31[Al@]14[Al@]8%10[Cu]251[Al@@]79[Al@]%13%152\nCu (2c) [Cu]123[Eu]4567[Al]89%102[Eu]2%11%121[Al]1%1334[Al]34%146[Cu]65[Al]5%1578[Al]789%12[Cu]92[Al]%1113([Cu]%10%13457)[Eu]%146%1589\nAl (3g) [Cu]1234[Al]567[Al]891[Eu]1%102[Eu]2%119[Cu]968[Al]68%124[Cu]4%131[Eu]135[Eu]379[Al]58%131[Al]%10264[Cu]%11%1235", "cif_p1": "data_EuAl3Cu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuAl3Cu2\n_chemical_formula_sum 'Eu1 Al3 Cu2'\n_cell_volume 105.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.5 0.0 0.5 1.0\n Al Al3 1 0.5 0.5 0.0 1.0\n Cu Cu4 1 0.0 0.67 0.33 1.0\n Cu Cu5 1 0.0 0.33 0.67 1.0\n", "composition": "Al3Cu2Eu", "crystal_llm_rep": "4.1 5.4 5.4\n120 90 90\nEu\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.00\nCu\n0.00 0.67 0.33\nCu\n0.00 0.33 0.67", "composition_energy": 1.533, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-00904", "zmatrix": "Y\nY 1 3.5\nY 1 3.5 2 103\nY 2 3.5 1 103 3 -180\nGa 1 3.2 3 57 2 37\nCo 2 2.9 1 55 5 -121\nCo 5 2.5 1 58 2 -69\nCo 6 2.3 1 65 3 -34\nCo 7 2.3 2 65 4 34", "atoms_params": {}, "local_env": "C2/m\nGa (1d) [Ga]12[Co]3456[Co]7891[Y]1%105[Y]5%114[Y]4%123[Y]367[Y]678[Co]8%13%142[Y]916[Y]%10%11%13[Co]548[Y]%1237%14\nY (2i) [Ga]12[Co@]34[Co]5[Y]6784[Co@@]41[Y@@]12[Y]3[Co]2371[Co]1798[Y@]5([Y@@]1([Co]64)[Ga]27)[Ga]39\nY (2i) [Ga]12[Y]345[Co]672[Y@@]28[Co]9%101[Y@@]14[Co@@]45[Y@@]53[Co]3[Y]%116%10([Co@]29[Co]%11[Y@@]145)[Co@]783\nCo (2i) [Y@]123[Y@]45[Y]6783[Y]39%102[Y@]21[Co]1%114[Y]456[Co]579[Y]321[Co]8%10%1145\nCo (2i) [Y]12[Y@]34[Co]562[Y@]23[Y]374[Co@@]48[Y]9%101[Ga]4[Co]63%10([Y@@]529)[Ga]78", "cif_p1": "data_Y4GaCo4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 5.48\n_cell_length_c 8.93\n_cell_angle_alpha 108.88\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.81\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y4GaCo4\n_chemical_formula_sum 'Y4 Ga1 Co4'\n_cell_volume 173.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y5 1 0.25 0.51 0.66 1.0\n Y Y6 1 0.75 0.49 0.34 1.0\n Y Y7 1 0.61 0.22 0.88 1.0\n Y Y8 1 0.39 0.78 0.12 1.0\n Ga Ga4 1 0.5 0.0 0.5 1.0\n Co Co0 1 0.96 0.93 0.65 1.0\n Co Co1 1 0.04 0.07 0.35 1.0\n Co Co2 1 0.91 0.82 0.88 1.0\n Co Co3 1 0.09 0.18 0.12 1.0\n", "composition": "Co4GaY4", "crystal_llm_rep": "4.1 5.5 8.9\n108 90 111\nY\n0.25 0.51 0.66\nY\n0.75 0.49 0.34\nY\n0.61 0.22 0.88\nY\n0.39 0.78 0.12\nGa\n0.50 0.00 0.50\nCo\n0.96 0.93 0.65\nCo\n0.04 0.07 0.35\nCo\n0.91 0.82 0.88\nCo\n0.09 0.18 0.12", "composition_energy": 0.759, "geometry_energy": 0.8888888888888888}, {"mbid": "mb-log-gvrh-00909", "zmatrix": "Ti\nTi 1 2.7\nGa 1 2.9 2 62\nGa 2 2.9 3 80 1 -129\nPd 4 2.6 3 46 2 90\nPd 3 2.6 4 46 2 90", "atoms_params": {}, "local_env": "P6_3/mmc\nTi (2a) [Ga]12[Pd@]34[Ga]5[Pd@@]62[Ti@@]27[Pd@@]81[Ga]3[Pd@@]13[Ti@]94[Pd@@]45[Ga]6[Pd]7([Ga]81)([Ti]29)[Ga]34\nPd (2c) [Ti]1[Ti]2[Ga]3[Pd]456([Ga]1[Ti][Ti]35[Ga]24)[Ga]1[Ti]2[Ga]6[Ti]12\nGa (2d) [Pd]12[Ti@]34[Pd]567[Ti@]82[Pd]29%10[Ti@]%111[Pd]13([Ti@]45[Pd]([Ti@@]2%111)[Ti@@]689)[Ga]7%10", "cif_p1": "data_TiGaPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaPd\n_chemical_formula_sum 'Ti2 Ga2 Pd2'\n_cell_volume 92.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n Ga Ga2 1 0.67 0.33 0.25 1.0\n Ga Ga3 1 0.33 0.67 0.75 1.0\n Pd Pd4 1 0.67 0.33 0.75 1.0\n Pd Pd5 1 0.33 0.67 0.25 1.0\n", "composition": "Ga2Pd2Ti2", "crystal_llm_rep": "4.5 4.5 5.4\n90 90 120\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nGa\n0.67 0.33 0.25\nGa\n0.33 0.67 0.75\nPd\n0.67 0.33 0.75\nPd\n0.33 0.67 0.25", "composition_energy": 0.96, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00913", "zmatrix": "Ho\nHo 1 3.6\nCu 2 2.9 1 117\nCu 1 2.9 2 63 3 60\nSn 4 2.7 3 41 2 97\nSn 3 2.7 2 71 4 -76", "atoms_params": {}, "local_env": "P6_3mc\nHo (2a) [Ho]12[Cu]3[Sn@]45[Cu]2[Sn@@]26[Cu]1[Sn@@]13[Ho]3752[Cu]254[Sn]4[Cu]867[Ho]6754[Cu]13([Sn]26)[Sn]87\nSn (2b) [Ho]12[Ho@]34[Cu]561[Ho]1[Ho@]75[Cu@@]54[Sn@]46[Cu]623[Ho]2[Ho@]56[Cu]1742\nCu (2b) [Ho]12[Ho]3[Sn]4[Ho@@]56[Sn@@]71[Cu]1835[Sn@]32[Ho]2[Ho]413[Sn@@]82[Ho]67", "cif_p1": "data_HoCuSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoCuSn\n_chemical_formula_sum 'Ho2 Cu2 Sn2'\n_cell_volume 127.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 1.0 1.0\n Ho Ho1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.67 0.33 0.31 1.0\n Cu Cu3 1 0.33 0.67 0.81 1.0\n Sn Sn4 1 0.67 0.33 0.73 1.0\n Sn Sn5 1 0.33 0.67 0.23 1.0\n", "composition": "Cu2Ho2Sn2", "crystal_llm_rep": "4.5 4.5 7.2\n90 90 119\nHo\n0.00 0.00 1.00\nHo\n0.00 0.00 0.50\nCu\n0.67 0.33 0.31\nCu\n0.33 0.67 0.81\nSn\n0.67 0.33 0.73\nSn\n0.33 0.67 0.23", "composition_energy": 1.158, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00914", "zmatrix": "Rb\nAg 1 4.5\nCl 2 2.6 1 55\nCl 2 2.6 3 90 1 45\nCl 2 2.6 4 89 3 -90", "atoms_params": {}, "local_env": "P1\nAg (1a) Cl[Ag](Cl)(Cl)(Cl)(Cl)Cl\nCl (1a) Cl[Ag].[Ag]\nCl (1a) Cl[Ag].[Ag]\nCl (1a) Cl[Ag].[Rb].[Ag]\nRb (1a) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]", "cif_p1": "data_RbAgCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 5.17\n_cell_angle_alpha 90.06\n_cell_angle_beta 89.98\n_cell_angle_gamma 90.04\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgCl3\n_chemical_formula_sum 'Rb1 Ag1 Cl3'\n_cell_volume 137.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 1.0 0.0 0.99 1.0\n Ag Ag1 1 0.5 0.5 0.49 1.0\n Cl Cl2 1 1.0 0.49 0.49 1.0\n Cl Cl3 1 0.5 0.5 0.99 1.0\n Cl Cl4 1 0.5 1.0 0.49 1.0\n", "composition": "AgCl3Rb", "crystal_llm_rep": "5.2 5.2 5.2\n90 89 90\nRb\n1.00 0.00 0.99\nAg\n0.50 0.50 0.49\nCl\n1.00 0.49 0.49\nCl\n0.50 0.50 0.99\nCl\n0.50 1.00 0.49", "composition_energy": 0.757, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-00916", "zmatrix": "Er\nEr 1 5.4\nCo 1 3.0 2 36\nCo 2 3.0 1 36 3 180\nSi 3 2.3 4 38 2 -90\nSi 4 2.3 3 38 5 -180\nSi 3 2.2 1 68 5 -139\nSi 4 2.2 2 68 6 139", "atoms_params": {}, "local_env": "Cmcm\nCo (2c) [Er][Si]123[Er@]45[Er]673[Er@]31[Si][Co]2([Si]4)([Si]56)[Si]73\nSi (2c) [Si]1[Co]234[Si][Co]567[Si]84[Co]1([Si][Co]8([Er]2)([Er]3)[Si]7)([Er]5)[Er]6\nEr (2c) [Si]1[Co]2[Si][Co]3[Si][Co]4[Si][Co]1[Si]1[Er@]5([Si]2[Si][Si]35)[Si]4[Si]1\nSi (2c) [Si][Si]1([Er])([Er])([Er])[Si][Er][Co]1", "cif_p1": "data_ErCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.99\n_cell_length_c 8.35\n_cell_angle_alpha 103.81\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErCoSi2\n_chemical_formula_sum 'Er2 Co2 Si4'\n_cell_volume 128.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er6 1 0.25 0.89 0.79 1.0\n Er Er7 1 0.75 0.11 0.21 1.0\n Co Co4 1 0.75 0.32 0.64 1.0\n Co Co5 1 0.25 0.68 0.36 1.0\n Si Si0 1 0.25 0.25 0.5 1.0\n Si Si1 1 0.75 0.75 0.5 1.0\n Si Si2 1 0.75 0.46 0.92 1.0\n Si Si3 1 0.25 0.54 0.08 1.0\n", "composition": "Co2Er2Si4", "crystal_llm_rep": "4.0 4.0 8.4\n103 90 90\nEr\n0.25 0.89 0.79\nEr\n0.75 0.11 0.21\nCo\n0.75 0.32 0.64\nCo\n0.25 0.68 0.36\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nSi\n0.75 0.46 0.92\nSi\n0.25 0.54 0.08", "composition_energy": 0.5835145631067962, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00920", "zmatrix": "Y\nGa 1 3.0\nGa 2 2.6 1 135\nGa 2 3.0 1 60 3 55\nGa 4 2.6 3 49 2 180\nGa 1 3.0 2 60 4 -71\nCo 2 2.5 3 59 4 45", "atoms_params": {}, "local_env": "P4/mmm\nY (1a) [Ga][Y]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Y]234[Y]561([Ga]2)[Ga][Y]127([Ga]5)[Ga]6[Y]1([Ga]3)([Ga]4)([Ga]2)[Ga]7\nGa (4i) [Ga]1[Y]23[Ga][Y]41[Ga][Co]1([Ga]4)[Ga]4[Co]([Ga]2)([Ga]3)[Ga]14", "cif_p1": "data_YGa5Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGa5Co\n_chemical_formula_sum 'Y1 Ga5 Co1'\n_cell_volume 122.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.0 0.5 0.69 1.0\n Ga Ga3 1 0.5 0.0 0.31 1.0\n Ga Ga4 1 0.5 0.0 0.69 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Co Co6 1 0.0 0.0 0.5 1.0\n", "composition": "CoGa5Y", "crystal_llm_rep": "4.2 4.2 6.8\n90 90 90\nY\n0.00 0.00 0.00\nGa\n0.00 0.50 0.31\nGa\n0.00 0.50 0.69\nGa\n0.50 0.00 0.31\nGa\n0.50 0.00 0.69\nGa\n0.50 0.50 0.00\nCo\n0.00 0.00 0.50", "composition_energy": 2.1609999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00928", "zmatrix": "Si\nSn 1 4.5\nPt 1 2.5 2 35\nPt 1 2.5 3 72 2 130\nPt 1 2.5 3 70 2 10\nPt 1 2.5 4 70 5 61\nPt 2 2.8 3 61 5 72", "atoms_params": {}, "local_env": "P4/mmm\nPt (1a) [Pt]1[Pt]2[Pt@@]34[Pt]1[Sn@]15[Pt@]67[Sn@@]82[Pt@@]26[Sn@]64[Pt]4918[Sn@]13[Pt]574[Pt]2691\nSi (1b) [Pt]12[Pt]3[Pt@@]45[Pt@]62[Pt@@]27[Pt@]81[Pt@@]13[Si]4628[Pt@@]571\nSn (1c) [Pt@@]123[Pt@]45[Pt]673[Pt@@]38[Pt]9%102[Pt@@]21[Pt@@]14[Pt]4%115[Sn@]6%10[Pt]521[Pt@]39[Pt@]%115[Pt@@]784\nPt (4i) [Pt]1[Si@]23[Pt@@]45[Pt]6783[Si@@]31[Pt@]17[Sn@]79[Pt@@]26[Pt@]47[Sn@@]25[Pt@]83[Pt@@]192", "cif_p1": "data_SiSnPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiSnPt5\n_chemical_formula_sum 'Si1 Sn1 Pt5'\n_cell_volume 114.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.5 1.0\n Sn Sn1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.0 0.5 0.3 1.0\n Pt Pt3 1 0.0 0.5 0.7 1.0\n Pt Pt4 1 0.5 0.0 0.3 1.0\n Pt Pt5 1 0.5 0.0 0.7 1.0\n Pt Pt6 1 0.0 0.0 0.0 1.0\n", "composition": "Pt5SiSn", "crystal_llm_rep": "4.0 4.0 7.1\n90 90 90\nSi\n0.00 0.00 0.50\nSn\n0.50 0.50 0.00\nPt\n0.00 0.50 0.30\nPt\n0.00 0.50 0.70\nPt\n0.50 0.00 0.30\nPt\n0.50 0.00 0.70\nPt\n0.00 0.00 0.00", "composition_energy": 1.102378640776699, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00932", "zmatrix": "Tb\nGa 1 3.0\nGa 2 2.6 1 135\nGa 2 3.0 1 60 3 55\nGa 4 2.6 3 49 2 180\nGa 1 3.0 2 60 4 -71\nCo 2 2.5 3 59 4 45", "atoms_params": {}, "local_env": "P4/mmm\nTb (1a) [Ga][Tb]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga].[Ga].[Ga].[Ga].[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Tb]2345[Tb]671([Ga]2)[Ga][Tb]127([Ga]5[Tb]([Ga]3)([Ga]4)([Ga]1)[Ga]2)[Ga]6\nGa (4i) [Ga]1[Tb]23[Ga][Tb]41[Ga][Co]1([Ga]4)[Ga]4[Co]([Ga]2)([Ga]3)[Ga]14", "cif_p1": "data_TbGa5Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbGa5Co\n_chemical_formula_sum 'Tb1 Ga5 Co1'\n_cell_volume 121.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.31 1.0\n Ga Ga2 1 0.0 0.5 0.69 1.0\n Ga Ga3 1 0.5 0.0 0.31 1.0\n Ga Ga4 1 0.5 0.0 0.69 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Co Co6 1 0.0 0.0 0.5 1.0\n", "composition": "CoGa5Tb", "crystal_llm_rep": "4.2 4.2 6.8\n90 90 90\nTb\n0.00 0.00 0.00\nGa\n0.00 0.50 0.31\nGa\n0.00 0.50 0.69\nGa\n0.50 0.00 0.31\nGa\n0.50 0.00 0.69\nGa\n0.50 0.50 0.00\nCo\n0.00 0.00 0.50", "composition_energy": 2.0959999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00945", "zmatrix": "Np\nSn 1 3.3\nSn 1 3.3 2 60\nSn 2 3.3 3 60 1 71", "atoms_params": {}, "local_env": "Pm-3m\nNp (1a) [Sn][Np]([Sn])([Sn])([Sn])([Sn])[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn]\nSn (3c) [Sn]1[Np]234[Sn][Np]561[Sn]14[Np]4([Sn]2)([Sn]3)[Sn][Np]1([Sn]5)([Sn]6)[Sn]4", "cif_p1": "data_NpSn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpSn3\n_chemical_formula_sum 'Np1 Sn3'\n_cell_volume 101.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np3 1 0.0 0.0 0.0 1.0\n Sn Sn0 1 0.5 0.0 0.5 1.0\n Sn Sn1 1 0.0 0.5 0.5 1.0\n Sn Sn2 1 0.5 0.5 0.0 1.0\n", "composition": "NpSn3", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nNp\n0.00 0.00 0.00\nSn\n0.50 0.00 0.50\nSn\n0.00 0.50 0.50\nSn\n0.50 0.50 0.00", "composition_energy": 1.72, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00962", "zmatrix": "Li\nLi 1 4.8\nLi 2 2.4 1 73\nLi 1 2.4 3 78 2 180\nLi 1 2.4 3 8 2 -90\nLi 5 5.2 1 82 3 0\nLi 6 2.5 4 57 5 119\nLi 4 2.4 5 54 3 0\nLi 3 2.4 2 78 5 106\nLi 1 2.4 4 78 5 106\nLi 4 2.4 10 54 7 -26\nLi 9 2.5 7 42 8 53\nCr 5 2.6 6 0 9 90\nCr 8 2.6 5 76 4 -86\nN 13 1.8 4 1 11 -45\nN 13 1.8 7 38 12 51\nN 3 2.0 9 56 12 54\nN 14 1.8 3 1 5 -45\nN 13 1.8 2 1 9 -117\nN 13 1.8 6 53 10 -41\nN 1 2.0 10 56 20 96\nN 1 2.0 5 56 19 -96", "atoms_params": {}, "local_env": "P4_2/nmc\nCr (2a) [N][Cr]([N])([N])[N]\nLi (4d) [Li][N]([Li])([Li])[Li].[Li][N][Li].[Li][N].[N]\nLi (8f) [Li]N([Li])[Li].[Li][N][Li].[Li][N].[Li][N]\nN (8g) [Li][N]([Cr])([Li])[Li].[Li][Li].[Li]", "cif_p1": "data_Li6CrN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.49\n_cell_length_b 6.49\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6CrN4\n_chemical_formula_sum 'Li12 Cr2 N8'\n_cell_volume 205.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.5 0.6 1.0\n Li Li1 1 0.5 0.0 0.9 1.0\n Li Li2 1 0.5 0.0 0.4 1.0\n Li Li3 1 0.0 0.5 0.1 1.0\n Li Li4 1 0.22 0.22 0.5 1.0\n Li Li5 1 0.78 0.78 0.5 1.0\n Li Li6 1 0.72 0.72 0.0 1.0\n Li Li7 1 0.28 0.28 0.0 1.0\n Li Li8 1 0.78 0.22 0.5 1.0\n Li Li9 1 0.22 0.78 0.5 1.0\n Li Li10 1 0.28 0.72 0.0 1.0\n Li Li11 1 0.72 0.28 0.0 1.0\n Cr Cr12 1 0.5 0.5 0.5 1.0\n Cr Cr13 1 0.0 0.0 0.0 1.0\n N N14 1 0.27 0.5 0.31 1.0\n N N15 1 0.73 0.5 0.31 1.0\n N N16 1 0.77 0.0 0.19 1.0\n N N17 1 0.23 0.0 0.19 1.0\n N N18 1 0.5 0.27 0.69 1.0\n N N19 1 0.5 0.73 0.69 1.0\n N N20 1 0.0 0.77 0.81 1.0\n N N21 1 0.0 0.23 0.81 1.0\n", "composition": "Cr2Li12N8", "crystal_llm_rep": "6.5 6.5 4.9\n90 90 90\nLi\n0.00 0.50 0.60\nLi\n0.50 0.00 0.90\nLi\n0.50 0.00 0.40\nLi\n0.00 0.50 0.10\nLi\n0.22 0.22 0.50\nLi\n0.78 0.78 0.50\nLi\n0.72 0.72 0.00\nLi\n0.28 0.28 0.00\nLi\n0.78 0.22 0.50\nLi\n0.22 0.78 0.50\nLi\n0.28 0.72 0.00\nLi\n0.72 0.28 0.00\nCr\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.27 0.50 0.31\nN\n0.73 0.50 0.31\nN\n0.77 0.00 0.19\nN\n0.23 0.00 0.19\nN\n0.50 0.27 0.69\nN\n0.50 0.73 0.69\nN\n0.00 0.77 0.81\nN\n0.00 0.23 0.81", "composition_energy": 0.8819999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00963", "zmatrix": "Ga\nGa 1 3.5\nGa 1 3.5 2 60\nGa 3 3.0 1 64 2 -74\nFe 4 3.0 3 60 2 77\nFe 5 3.0 4 61 3 71\nO 2 1.9 3 29 4 -31\nO 3 2.0 6 45 5 -55\nO 3 2.1 4 42 6 -56\nO 4 2.0 5 45 6 -55\nO 6 2.1 8 89 9 -95\nO 6 2.1 11 85 10 -90\nO 6 2.1 12 85 10 88\nO 12 2.8 13 61 11 70", "atoms_params": {}, "local_env": "Imma\nGa (2b) [O][Ga]([O])[O].[O].[O].[O]\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nGa (2e) [O][Ga]([O])[O].[O]\nO (4h) [Ga]O[Ga].[Fe][Fe]\nO (4i) [Ga]O[Ga].[Fe].[Ga]", "cif_p1": "data_Ga2FeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01\n_cell_length_b 6.01\n_cell_length_c 5.91\n_cell_angle_alpha 60.55\n_cell_angle_beta 60.55\n_cell_angle_gamma 60.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2FeO4\n_chemical_formula_sum 'Ga4 Fe2 O8'\n_cell_volume 152.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.01 0.01 0.99 1.0\n Ga Ga1 1 0.24 0.24 0.26 1.0\n Ga Ga2 1 0.12 0.62 0.62 1.0\n Ga Ga3 1 0.62 0.12 0.62 1.0\n Fe Fe4 1 0.62 0.62 0.12 1.0\n Fe Fe5 1 0.62 0.62 0.62 1.0\n O O6 1 0.37 0.37 0.39 1.0\n O O7 1 0.36 0.86 0.39 1.0\n O O8 1 0.37 0.37 0.86 1.0\n O O9 1 0.86 0.36 0.39 1.0\n O O10 1 0.39 0.89 0.86 1.0\n O O11 1 0.88 0.88 0.39 1.0\n O O12 1 0.89 0.39 0.86 1.0\n O O13 1 0.88 0.88 0.86 1.0\n", "composition": "Fe2Ga4O8", "crystal_llm_rep": "6.0 6.0 5.9\n60 60 60\nGa\n0.01 0.01 0.99\nGa\n0.24 0.24 0.26\nGa\n0.12 0.62 0.62\nGa\n0.62 0.12 0.62\nFe\n0.62 0.62 0.12\nFe\n0.62 0.62 0.62\nO\n0.37 0.37 0.39\nO\n0.36 0.86 0.39\nO\n0.37 0.37 0.86\nO\n0.86 0.36 0.39\nO\n0.39 0.89 0.86\nO\n0.88 0.88 0.39\nO\n0.89 0.39 0.86\nO\n0.88 0.88 0.86", "composition_energy": 2.166, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00969", "zmatrix": "Tb\nP 1 3.1\nPt 2 2.4 1 67", "atoms_params": {}, "local_env": "P-6m2\nTb (1a) P1=[Pt]P=[Pt]2P([Pt]1)[Tb]1342P2[Pt]4P1[Pt]3P=[Pt]2\nPt (1d) [Tb]1234P567[Tb]89%103[Tb]3%11%122P2%131[Tb]1%1445[Pt]6832P2%10%12[Tb]791[Tb]%11%13%142\nP (1f) [Tb]1234[Tb]567[Pt]81[Tb]19%104[Pt]4%113[Tb]325[Pt]256[Tb]6781[Tb]9432P%10%1156", "cif_p1": "data_TbPPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbPPt\n_chemical_formula_sum 'Tb1 P1 Pt1'\n_cell_volume 58.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.0 0.0 0.0 1.0\n P P0 1 0.67 0.33 0.5 1.0\n Pt Pt2 1 0.33 0.67 0.5 1.0\n", "composition": "PPtTb", "crystal_llm_rep": "4.1 4.1 3.9\n90 90 119\nTb\n0.00 0.00 0.00\nP\n0.67 0.33 0.50\nPt\n0.33 0.67 0.50", "composition_energy": 0.392, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00972", "zmatrix": "Li\nLi 1 5.7\nLi 2 3.2 1 53\nLi 1 3.2 2 53 3 -180\nV 3 3.1 2 59 4 -102\nV 4 3.1 1 59 5 -8\nV 1 3.1 6 62 3 55\nV 2 3.1 5 62 6 111\nN 5 1.8 6 30 2 -31\nN 6 1.8 1 41 4 -46\nN 7 1.8 1 41 10 -127\nN 8 1.8 2 41 9 -127\nN 6 1.8 7 29 10 128\nN 2 2.2 10 54 9 161\nN 3 2.2 10 58 14 -64\nN 6 1.8 4 67 10 179", "atoms_params": {}, "local_env": "Pna2_1\nN (4a) [Li][N]([V])([V])[Li]\nN (4a) [Li][N]([V])([V])[Li]\nLi (4a) [Li][N].[N].[N].[N]\nV (4a) [N][V]([N])([N])[N]", "cif_p1": "data_LiVN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 6.65\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVN2\n_chemical_formula_sum 'Li4 V4 N8'\n_cell_volume 184.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.58 0.88 0.99 1.0\n Li Li1 1 0.42 0.12 0.49 1.0\n Li Li2 1 0.92 0.38 0.49 1.0\n Li Li3 1 0.08 0.62 0.99 1.0\n V V4 1 0.57 0.37 0.0 1.0\n V V5 1 0.43 0.63 0.5 1.0\n V V6 1 0.93 0.87 0.5 1.0\n V V7 1 0.07 0.13 0.0 1.0\n N N8 1 0.55 0.4 0.36 1.0\n N N9 1 0.45 0.6 0.86 1.0\n N N10 1 0.95 0.9 0.86 1.0\n N N11 1 0.05 0.1 0.36 1.0\n N N12 1 0.61 0.85 0.42 1.0\n N N13 1 0.39 0.15 0.92 1.0\n N N14 1 0.89 0.35 0.92 1.0\n N N15 1 0.11 0.65 0.42 1.0\n", "composition": "Li4N8V4", "crystal_llm_rep": "5.5 6.7 5.1\n90 90 90\nLi\n0.58 0.88 0.99\nLi\n0.42 0.12 0.49\nLi\n0.92 0.38 0.49\nLi\n0.08 0.62 0.99\nV\n0.57 0.37 0.00\nV\n0.43 0.63 0.50\nV\n0.93 0.87 0.50\nV\n0.07 0.13 0.00\nN\n0.55 0.40 0.36\nN\n0.45 0.60 0.86\nN\n0.95 0.90 0.86\nN\n0.05 0.10 0.36\nN\n0.61 0.85 0.42\nN\n0.39 0.15 0.92\nN\n0.89 0.35 0.92\nN\n0.11 0.65 0.42", "composition_energy": 0.716, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-00975", "zmatrix": "Mn\nRh 1 2.6", "atoms_params": {}, "local_env": "Pm-3m\nMn (1a) [Rh]12345[Rh]6789[Mn@]%101[Rh]1%11%124[Mn@]43[Rh]3%13%14%15[Mn@@]26[Rh]26%16%13[Mn]%13%175713[Rh]19%10%11[Mn@]82[Rh]26%17[Mn@]%121[Rh]4%14%13[Mn@]%15%162\nRh (1b) [Rh]123[Mn]45678[Mn]9%10%11%121[Mn]1%13%14%152[Mn]2%1634[Rh]35[Mn]45%17%187[Rh]69[Mn]67%125[Rh]%11%13[Mn]59%11%156[Rh]8%1014[Mn]%163%179([Rh]%1425)[Rh]%187%11", "cif_p1": "data_MnRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.05\n_cell_length_b 3.05\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnRh\n_chemical_formula_sum 'Mn1 Rh1'\n_cell_volume 28.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n", "composition": "MnRh", "crystal_llm_rep": "3.0 3.0 3.0\n90 90 90\nMn\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50", "composition_energy": 0.066, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-00976", "zmatrix": "Ca\nCa 1 3.7\nCa 1 3.7 2 60\nCa 3 3.4 1 116 2 125\nCa 4 3.7 3 103 1 47\nCa 1 3.4 4 33 5 46\nGa 6 2.8 1 63 2 20\nGa 3 2.8 4 63 5 -20\nN 7 1.9 6 57 1 56\nN 7 1.9 2 50 9 -116\nN 7 1.9 4 7 3 -82\nN 8 1.9 3 57 4 -56\nN 8 1.9 5 50 12 116\nN 8 1.9 1 7 6 82", "atoms_params": {}, "local_env": "P6_3/m\nGa (2c) [N][Ga]([N])[N]\nN (6h) [Ca][N]1([Ca])[Ca][Ca][Ca][Ga]1\nCa (6h) [N][Ca][N].[N].[N].[N]", "cif_p1": "data_Ca3GaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.21\n_cell_length_b 7.21\n_cell_length_c 5.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3GaN3\n_chemical_formula_sum 'Ca6 Ga2 N6'\n_cell_volume 228.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.93 0.65 0.25 1.0\n Ca Ca1 1 0.72 0.07 0.25 1.0\n Ca Ca2 1 0.35 0.28 0.25 1.0\n Ca Ca3 1 0.07 0.35 0.75 1.0\n Ca Ca4 1 0.28 0.93 0.75 1.0\n Ca Ca5 1 0.65 0.72 0.75 1.0\n Ga Ga6 1 0.67 0.33 0.75 1.0\n Ga Ga7 1 0.33 0.67 0.25 1.0\n N N8 1 0.92 0.61 0.75 1.0\n N N9 1 0.69 0.08 0.75 1.0\n N N10 1 0.39 0.31 0.75 1.0\n N N11 1 0.08 0.39 0.25 1.0\n N N12 1 0.31 0.92 0.25 1.0\n N N13 1 0.61 0.69 0.25 1.0\n", "composition": "Ca6Ga2N6", "crystal_llm_rep": "7.2 7.2 5.1\n90 90 120\nCa\n0.93 0.65 0.25\nCa\n0.72 0.07 0.25\nCa\n0.35 0.28 0.25\nCa\n0.07 0.35 0.75\nCa\n0.28 0.93 0.75\nCa\n0.65 0.72 0.75\nGa\n0.67 0.33 0.75\nGa\n0.33 0.67 0.25\nN\n0.92 0.61 0.75\nN\n0.69 0.08 0.75\nN\n0.39 0.31 0.75\nN\n0.08 0.39 0.25\nN\n0.31 0.92 0.25\nN\n0.61 0.69 0.25", "composition_energy": 2.6719999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01000", "zmatrix": "K\nAg 1 3.5\nAg 1 3.5 2 75\nAs 3 3.5 2 53 1 81\nO 2 2.4 1 57 4 95\nO 1 3.0 2 66 3 70\nO 4 1.7 3 38 2 9\nO 3 2.4 1 57 7 -125", "atoms_params": {}, "local_env": "I-42m\nAs (1a) [O][As]([O])[O].[O]\nK (1b) [O][K].[O].[O].[O].[O].[O].[O].[O]\nAg (2d) [O][Ag]([O])([O])[O]\nO (4i) [As]O[Ag].[Ag]", "cif_p1": "data_KAg2AsO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 5.57\n_cell_angle_alpha 99.37\n_cell_angle_beta 114.75\n_cell_angle_gamma 114.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAg2AsO4\n_chemical_formula_sum 'K1 Ag2 As1 O4'\n_cell_volume 130.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.0 0.5 0.5 1.0\n Ag Ag6 1 0.5 0.75 0.25 1.0\n Ag Ag7 1 0.5 0.25 0.75 1.0\n As As5 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.69 0.03 1.0\n O O1 1 0.66 0.97 0.97 1.0\n O O2 1 0.34 0.31 0.31 1.0\n O O3 1 0.0 0.03 0.69 1.0\n", "composition": "Ag2AsKO4", "crystal_llm_rep": "5.6 5.6 5.6\n99 114 114\nK\n0.00 0.50 0.50\nAg\n0.50 0.75 0.25\nAg\n0.50 0.25 0.75\nAs\n0.00 0.00 0.00\nO\n0.00 0.69 0.03\nO\n0.66 0.97 0.97\nO\n0.34 0.31 0.31\nO\n0.00 0.03 0.69", "composition_energy": 0.6560000000000001, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-01002", "zmatrix": "Li\nLi 1 5.5\nLi 2 4.5 1 104\nB 1 3.1 2 29 3 -70\nB 3 3.1 2 68 4 -57\nB 1 4.4 4 71 2 79\nF 1 3.9 6 63 4 -103\nF 5 1.4 4 48 3 -119\nF 4 1.4 1 22 6 12\nF 6 1.4 9 65 4 -2\nF 4 1.4 2 22 9 -89\nF 3 1.9 2 60 11 101\nF 5 1.4 3 23 8 -85\nF 4 1.4 11 109 9 -120\nF 1 1.9 7 24 9 -149\nF 4 1.4 14 109 9 -120\nF 2 1.9 12 24 11 -149\nF 6 1.4 10 110 7 8", "atoms_params": {}, "local_env": "P3_121\nLi (3a) [Li]F.[F].[F].[F]\nB (3b) F[B](F)(F)F\nF (6c) [B]F.[Li]\nF (6c) [B]F.[Li]", "cif_p1": "data_LiBF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 11.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBF4\n_chemical_formula_sum 'Li3 B3 F12'\n_cell_volume 242.71\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.46 0.67 1.0\n Li Li1 1 0.46 0.0 0.33 1.0\n Li Li2 1 0.54 0.54 0.0 1.0\n B B3 1 0.54 0.54 0.5 1.0\n B B4 1 0.0 0.46 0.17 1.0\n B B5 1 0.46 0.0 0.83 1.0\n F F6 1 0.57 0.9 0.93 1.0\n F F7 1 0.1 0.68 0.26 1.0\n F F8 1 0.32 0.43 0.6 1.0\n F F9 1 0.68 0.1 0.74 1.0\n F F10 1 0.43 0.32 0.4 1.0\n F F11 1 0.9 0.57 0.07 1.0\n F F12 1 0.25 0.42 0.13 1.0\n F F13 1 0.58 0.83 0.46 1.0\n F F14 1 0.17 0.75 0.79 1.0\n F F15 1 0.83 0.58 0.54 1.0\n F F16 1 0.75 0.17 0.21 1.0\n F F17 1 0.42 0.25 0.87 1.0\n", "composition": "B3F12Li3", "crystal_llm_rep": "5.0 5.0 11.2\n90 90 119\nLi\n0.00 0.46 0.67\nLi\n0.46 0.00 0.33\nLi\n0.54 0.54 0.00\nB\n0.54 0.54 0.50\nB\n0.00 0.46 0.17\nB\n0.46 0.00 0.83\nF\n0.57 0.90 0.93\nF\n0.10 0.68 0.26\nF\n0.32 0.43 0.60\nF\n0.68 0.10 0.74\nF\n0.43 0.32 0.40\nF\n0.90 0.57 0.07\nF\n0.25 0.42 0.13\nF\n0.58 0.83 0.46\nF\n0.17 0.75 0.79\nF\n0.83 0.58 0.54\nF\n0.75 0.17 0.21\nF\n0.42 0.25 0.87", "composition_energy": 1.2150000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01013", "zmatrix": "Mn\nMn 1 2.8\nAl 2 2.6 1 58\nAl 1 2.6 2 58 3 -76", "atoms_params": {}, "local_env": "P4/mmm\nAl (2a) [Mn@]123[Al@]45[Mn]673[Al]389%10[Mn]%11%122[Al@@]21[Mn]143[Mn]358[Al@@]47[Mn]6%10%12[Al@]5%11[Mn]921[Mn@@]345\nMn (2d) [Al]1234[Al]567[Mn]83[Al]39%10[Mn]%112[Al]2%121[Al]1%135[Mn]56[Al]689[Al]895[Mn]21[Al]3%118[Mn]47%10%12%1369", "cif_p1": "data_MnAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAl\n_chemical_formula_sum 'Mn2 Al2'\n_cell_volume 53.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn2 1 0.5 0.0 0.5 1.0\n Mn Mn3 1 0.5 0.5 0.0 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.0 0.5 0.5 1.0\n", "composition": "Al2Mn2", "crystal_llm_rep": "3.5 3.9 3.9\n90 90 90\nMn\n0.50 0.00 0.50\nMn\n0.50 0.50 0.00\nAl\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50", "composition_energy": 1.036, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-01027", "zmatrix": "H\nH 1 2.8\nH 2 3.9 1 88\nH 3 1.7 2 14 1 103\nH 2 3.3 4 75 1 -73\nH 5 1.7 1 37 2 -173\nH 5 1.7 6 60 4 65\nH 1 1.7 2 90 4 86\nH 4 1.7 3 60 7 4\nH 2 1.7 5 49 4 97\nH 1 1.7 8 60 2 53\nH 2 1.7 10 60 4 111\nN 10 1.0 2 36 12 38\nN 9 1.0 4 36 3 38\nN 1 1.0 8 36 11 -38\nN 5 1.0 6 36 7 38", "atoms_params": {}, "local_env": "P2_13\nH (12b) [NH]\nN (4a) N", "cif_p1": "data_H3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.12\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural H3N\n_chemical_formula_sum 'H12 N4'\n_cell_volume 133.93\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.14 0.73 0.6 1.0\n H H1 1 0.64 0.77 0.4 1.0\n H H2 1 0.86 0.23 0.9 1.0\n H H3 1 0.77 0.4 0.64 1.0\n H H4 1 0.36 0.27 0.1 1.0\n H H5 1 0.1 0.36 0.27 1.0\n H H6 1 0.27 0.1 0.36 1.0\n H H7 1 0.23 0.9 0.86 1.0\n H H8 1 0.6 0.14 0.73 1.0\n H H9 1 0.73 0.6 0.14 1.0\n H H10 1 0.4 0.64 0.77 1.0\n H H11 1 0.9 0.86 0.23 1.0\n N N12 1 0.8 0.7 0.3 1.0\n N N13 1 0.7 0.3 0.8 1.0\n N N14 1 0.3 0.8 0.7 1.0\n N N15 1 0.2 0.2 0.2 1.0\n", "composition": "H12N4", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nH\n0.14 0.73 0.60\nH\n0.64 0.77 0.40\nH\n0.86 0.23 0.90\nH\n0.77 0.40 0.64\nH\n0.36 0.27 0.10\nH\n0.10 0.36 0.27\nH\n0.27 0.10 0.36\nH\n0.23 0.90 0.86\nH\n0.60 0.14 0.73\nH\n0.73 0.60 0.14\nH\n0.40 0.64 0.77\nH\n0.90 0.86 0.23\nN\n0.80 0.70 0.30\nN\n0.70 0.30 0.80\nN\n0.30 0.80 0.70\nN\n0.20 0.20 0.20", "composition_energy": 0.8039999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01047", "zmatrix": "Sn\nSn 1 3.5\nSn 2 6.1 1 131\nSn 3 4.0 2 60 1 -163\nSn 2 3.3 3 27 4 -177\nSn 3 3.4 4 69 5 -76\nSn 5 3.3 6 54 2 -62\nSn 7 3.4 1 42 5 -64\nSn 2 3.4 1 75 7 -70\nSn 2 3.3 7 53 6 -37\nSn 9 3.4 7 53 1 67\nSn 5 3.4 4 42 2 64\nRu 8 2.6 11 40 7 96\nRu 6 2.6 4 40 10 -96\nRu 7 2.7 6 55 10 -120\nRu 9 2.6 10 50 7 54\nRu 6 2.6 7 50 5 -54\nRu 9 3.0 11 87 16 -127\nRu 7 2.6 2 40 1 -17\nRu 10 2.6 5 40 3 17", "atoms_params": {}, "local_env": "P-4c2\nRu (2b) [Sn][Ru]([Sn])([Sn])([Sn])([Sn])[Sn]\nRu (2c) [Sn]1[Sn][Ru]234([Sn]1[Sn]2)[Sn][Sn][Sn]4[Sn]3\nSn (4e) [Sn][Ru][Sn][Ru]([Sn]12[Ru][Ru]2([Ru]1)([Sn])[Sn])[Sn]\nRu (4i) [Sn][Sn][Ru]([Sn][Sn])([Sn])([Sn])([Sn])[Sn]\nSn (8j) [Sn][Ru]([Sn@]12[Ru][Sn][Ru][Ru]1[Ru]2[Sn])[Sn]", "cif_p1": "data_Sn3Ru2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25\n_cell_length_b 6.25\n_cell_length_c 10.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn3Ru2\n_chemical_formula_sum 'Sn12 Ru8'\n_cell_volume 392.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.22 0.34 0.08 1.0\n Sn Sn1 1 0.34 0.22 0.42 1.0\n Sn Sn2 1 0.34 0.78 0.92 1.0\n Sn Sn3 1 0.66 0.22 0.92 1.0\n Sn Sn4 1 0.22 0.66 0.58 1.0\n Sn Sn5 1 0.82 0.82 0.75 1.0\n Sn Sn6 1 0.66 0.78 0.42 1.0\n Sn Sn7 1 0.18 0.82 0.25 1.0\n Sn Sn8 1 0.82 0.18 0.25 1.0\n Sn Sn9 1 0.78 0.34 0.58 1.0\n Sn Sn10 1 0.78 0.66 0.08 1.0\n Sn Sn11 1 0.18 0.18 0.75 1.0\n Ru Ru12 1 0.5 1.0 0.13 1.0\n Ru Ru13 1 1.0 0.5 0.87 1.0\n Ru Ru14 1 1.0 1.0 0.5 1.0\n Ru Ru15 1 1.0 0.5 0.37 1.0\n Ru Ru16 1 0.5 1.0 0.63 1.0\n Ru Ru17 1 1.0 0.0 0.0 1.0\n Ru Ru18 1 0.5 0.5 0.25 1.0\n Ru Ru19 1 0.5 0.5 0.75 1.0\n", "composition": "Ru8Sn12", "crystal_llm_rep": "6.3 6.3 10.0\n89 89 89\nSn\n0.22 0.34 0.08\nSn\n0.34 0.22 0.42\nSn\n0.34 0.78 0.92\nSn\n0.66 0.22 0.92\nSn\n0.22 0.66 0.58\nSn\n0.82 0.82 0.75\nSn\n0.66 0.78 0.42\nSn\n0.18 0.82 0.25\nSn\n0.82 0.18 0.25\nSn\n0.78 0.34 0.58\nSn\n0.78 0.66 0.08\nSn\n0.18 0.18 0.75\nRu\n0.50 1.00 0.13\nRu\n1.00 0.50 0.87\nRu\n1.00 1.00 0.50\nRu\n1.00 0.50 0.37\nRu\n0.50 1.00 0.63\nRu\n1.00 0.00 0.00\nRu\n0.50 0.50 0.25\nRu\n0.50 0.50 0.75", "composition_energy": 7.252000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01057", "zmatrix": "Cs\nCs 1 5.3\nV 2 4.5 1 54\nV 3 3.1 1 70 2 121\nCl 2 3.7 1 47 3 137\nCl 2 3.9 3 90 4 31\nCl 1 3.7 5 58 2 60\nCl 3 2.5 2 54 1 65\nCl 3 2.5 4 51 1 60\nCl 1 3.9 5 62 8 -71", "atoms_params": {}, "local_env": "P6_3/mmc\nV (2a) Cl[V](Cl)(Cl)(Cl)(Cl)Cl\nCs (2d) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[V][V]", "cif_p1": "data_CsVCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsVCl3\n_chemical_formula_sum 'Cs2 V2 Cl6'\n_cell_volume 295.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs8 1 0.67 0.33 0.25 1.0\n Cs Cs9 1 0.33 0.67 0.75 1.0\n V V6 1 0.0 0.0 0.5 1.0\n V V7 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.85 0.7 0.75 1.0\n Cl Cl1 1 0.15 0.85 0.25 1.0\n Cl Cl2 1 0.7 0.85 0.25 1.0\n Cl Cl3 1 0.3 0.15 0.75 1.0\n Cl Cl4 1 0.15 0.3 0.25 1.0\n Cl Cl5 1 0.85 0.15 0.75 1.0\n", "composition": "Cl6Cs2V2", "crystal_llm_rep": "7.4 7.4 6.3\n90 90 119\nCs\n0.67 0.33 0.25\nCs\n0.33 0.67 0.75\nV\n0.00 0.00 0.50\nV\n0.00 0.00 0.00\nCl\n0.85 0.70 0.75\nCl\n0.15 0.85 0.25\nCl\n0.70 0.85 0.25\nCl\n0.30 0.15 0.75\nCl\n0.15 0.30 0.25\nCl\n0.85 0.15 0.75", "composition_energy": 1.4840000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01059", "zmatrix": "Ga\nGa 1 3.4\nGa 1 4.4 2 73\nGa 1 2.8 2 66 3 -55\nGa 3 4.5 1 77 4 -150\nGa 5 2.9 3 48 1 79\nGa 2 2.8 1 56 3 -82\nGa 7 2.8 2 67 3 49\nGa 3 2.8 5 37 7 2\nGa 6 3.1 4 45 1 72\nGa 8 2.8 2 57 4 45\nGa 9 2.8 8 56 7 -89\nFe 11 2.4 4 53 3 56\nFe 7 2.4 1 53 9 -56\nFe 12 2.4 8 53 3 29\nFe 10 2.4 4 48 1 66", "atoms_params": {}, "local_env": "P4_2/mnm\nGa (4c) [Ga][Fe]12([Ga])[Ga][Ga][Ga][Fe]3([Ga]2[Ga]3)([Ga][Ga][Ga]1)[Ga]\nFe (4f) [Ga][Fe]123([Ga])[Ga][Ga]4[Ga]([Ga]1)[Fe]14[Ga]2[Ga]31\nGa (8j) [Ga][Fe]([Ga]1[Fe@]2([Fe@@]1([Ga]2)[Ga])[Ga])[Ga]", "cif_p1": "data_Ga3Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.27\n_cell_length_b 6.27\n_cell_length_c 6.58\n_cell_angle_alpha 89.99\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga3Fe\n_chemical_formula_sum 'Ga12 Fe4'\n_cell_volume 258.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.34 0.66 0.76 1.0\n Ga Ga1 1 0.16 0.16 0.74 1.0\n Ga Ga2 1 0.66 0.34 0.24 1.0\n Ga Ga3 1 0.66 0.34 0.76 1.0\n Ga Ga4 1 0.5 1.0 0.0 1.0\n Ga Ga5 1 0.84 0.84 0.26 1.0\n Ga Ga6 1 0.0 0.5 0.5 1.0\n Ga Ga7 1 0.16 0.16 0.26 1.0\n Ga Ga8 1 0.34 0.66 0.24 1.0\n Ga Ga9 1 0.84 0.84 0.74 1.0\n Ga Ga10 1 0.5 0.0 0.5 1.0\n Ga Ga11 1 0.0 0.5 0.0 1.0\n Fe Fe12 1 0.84 0.16 0.5 1.0\n Fe Fe13 1 0.16 0.84 0.5 1.0\n Fe Fe14 1 0.34 0.34 0.0 1.0\n Fe Fe15 1 0.66 0.66 1.0 1.0\n", "composition": "Fe4Ga12", "crystal_llm_rep": "6.3 6.3 6.6\n89 89 90\nGa\n0.34 0.66 0.76\nGa\n0.16 0.16 0.74\nGa\n0.66 0.34 0.24\nGa\n0.66 0.34 0.76\nGa\n0.50 1.00 0.00\nGa\n0.84 0.84 0.26\nGa\n0.00 0.50 0.50\nGa\n0.16 0.16 0.26\nGa\n0.34 0.66 0.24\nGa\n0.84 0.84 0.74\nGa\n0.50 0.00 0.50\nGa\n0.00 0.50 0.00\nFe\n0.84 0.16 0.50\nFe\n0.16 0.84 0.50\nFe\n0.34 0.34 0.00\nFe\n0.66 0.66 1.00", "composition_energy": 5.031999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01061", "zmatrix": "Ge\nGe 1 7.2\nGe 1 3.4 2 48\nGe 2 3.4 1 48 3 -180\nPt 4 2.5 1 67 2 -161\nPt 1 2.5 3 47 4 -37\nPt 4 2.5 2 47 5 34\nPt 1 2.5 6 116 5 -20\nSe 6 2.6 7 32 2 83\nSe 5 2.6 8 32 1 83\nSe 6 2.6 5 32 9 82\nSe 4 2.5 6 39 10 -80", "atoms_params": {}, "local_env": "Pca2_1\nPt (4a) [Ge][Pt]([Se])([Se])([Se])([Ge])[Ge]\nSe (4a) [Ge][Se][Pt].[Pt].[Pt]\nGe (4a) [Se][Ge]([Pt])([Pt])[Pt]", "cif_p1": "data_GePtSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.15\n_cell_length_c 6.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePtSe\n_chemical_formula_sum 'Ge4 Pt4 Se4'\n_cell_volume 227.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.88 0.87 0.62 1.0\n Ge Ge1 1 0.12 0.13 0.12 1.0\n Ge Ge2 1 0.62 0.87 0.12 1.0\n Ge Ge3 1 0.38 0.13 0.62 1.0\n Pt Pt4 1 0.49 0.24 1.0 1.0\n Pt Pt5 1 0.51 0.76 0.5 1.0\n Pt Pt6 1 0.01 0.24 0.5 1.0\n Pt Pt7 1 0.99 0.76 1.0 1.0\n Se Se8 1 0.12 0.64 0.38 1.0\n Se Se9 1 0.88 0.36 0.88 1.0\n Se Se10 1 0.38 0.64 0.88 1.0\n Se Se11 1 0.62 0.36 0.38 1.0\n", "composition": "Ge4Pt4Se4", "crystal_llm_rep": "6.1 6.2 6.1\n90 90 90\nGe\n0.88 0.87 0.62\nGe\n0.12 0.13 0.12\nGe\n0.62 0.87 0.12\nGe\n0.38 0.13 0.62\nPt\n0.49 0.24 1.00\nPt\n0.51 0.76 0.50\nPt\n0.01 0.24 0.50\nPt\n0.99 0.76 1.00\nSe\n0.12 0.64 0.38\nSe\n0.88 0.36 0.88\nSe\n0.38 0.64 0.88\nSe\n0.62 0.36 0.38", "composition_energy": 3.0, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01063", "zmatrix": "K\nK 1 5.2\nH 2 3.0 1 29\nH 3 2.9 1 61 2 0\nS 3 1.4 2 95 1 99\nS 4 1.4 1 95 2 -99", "atoms_params": {}, "local_env": "P2_1/m\nK (2e) [H].[H].[S][K].[S].[S].[SH].[SH]\nH (2e) [SH]\nS (2e) [SH]", "cif_p1": "data_KHS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 5.01\n_cell_length_c 6.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KHS\n_chemical_formula_sum 'K2 H2 S2'\n_cell_volume 144.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.23 0.25 0.76 1.0\n K K1 1 0.77 0.75 0.24 1.0\n H H2 1 0.53 0.25 0.39 1.0\n H H3 1 0.47 0.75 0.61 1.0\n S S4 1 0.26 0.25 0.26 1.0\n S S5 1 0.74 0.75 0.74 1.0\n", "composition": "H2K2S2", "crystal_llm_rep": "4.4 5.0 6.7\n90 101 90\nK\n0.23 0.25 0.76\nK\n0.77 0.75 0.24\nH\n0.53 0.25 0.39\nH\n0.47 0.75 0.61\nS\n0.26 0.25 0.26\nS\n0.74 0.75 0.74", "composition_energy": 0.7060000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01066", "zmatrix": "Zn\nZn 1 3.3\nO 1 2.0 2 144\nO 1 2.0 2 36 3 0", "atoms_params": {}, "local_env": "P6_3mc\nZn (2b) [O][Zn]([O])([O])[O]\nO (2b) [Zn]O[Zn].[Zn].[Zn]", "cif_p1": "data_ZnO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.29\n_cell_length_b 3.29\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnO\n_chemical_formula_sum 'Zn2 O2'\n_cell_volume 49.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn2 1 0.67 0.33 0.5 1.0\n Zn Zn3 1 0.33 0.67 0.0 1.0\n O O0 1 0.67 0.33 0.88 1.0\n O O1 1 0.33 0.67 0.38 1.0\n", "composition": "O2Zn2", "crystal_llm_rep": "3.3 3.3 5.3\n90 90 119\nZn\n0.67 0.33 0.50\nZn\n0.33 0.67 0.00\nO\n0.67 0.33 0.88\nO\n0.33 0.67 0.38", "composition_energy": 0.368, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01073", "zmatrix": "Tb\nTb 1 5.4\nCo 1 3.1 2 36\nCo 2 3.1 1 36 3 180\nSi 3 2.3 4 38 2 -90\nSi 4 2.3 3 38 5 -180\nSi 3 2.2 1 67 5 -138\nSi 4 2.2 2 67 6 138", "atoms_params": {}, "local_env": "Cmcm\nTb (2c) [Si]1[Co]2[Si]3[Si][Si]4[Co]1[Si]1[Tb]5634[Si]2[Co]2[Si]6[Si][Si]5[Co]1[Si]2\nSi (2c) [Si][Si]1([Tb])([Tb])([Tb])[Si][Tb][Co]1\nCo (2c) [Tb]12[Si]3[Tb@]45[Si]672[Co]283[Si]1[Tb@@]16[Tb]47([Si]52)[Si]81\nSi (2c) [Tb]1[Si@]23[Co]4[Si@@]56[Tb]3[Si]3784[Co]2[Si@@]21[Co]3[Si@]([Tb]72)([Tb]5)[Co]68", "cif_p1": "data_TbCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.04\n_cell_length_c 8.35\n_cell_angle_alpha 104.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCoSi2\n_chemical_formula_sum 'Tb2 Co2 Si4'\n_cell_volume 131.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb6 1 0.25 0.89 0.79 1.0\n Tb Tb7 1 0.75 0.11 0.21 1.0\n Co Co4 1 0.75 0.32 0.64 1.0\n Co Co5 1 0.25 0.68 0.36 1.0\n Si Si0 1 0.25 0.25 0.5 1.0\n Si Si1 1 0.75 0.75 0.5 1.0\n Si Si2 1 0.75 0.46 0.91 1.0\n Si Si3 1 0.25 0.54 0.09 1.0\n", "composition": "Co2Si4Tb2", "crystal_llm_rep": "4.0 4.0 8.4\n104 90 90\nTb\n0.25 0.89 0.79\nTb\n0.75 0.11 0.21\nCo\n0.75 0.32 0.64\nCo\n0.25 0.68 0.36\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nSi\n0.75 0.46 0.91\nSi\n0.25 0.54 0.09", "composition_energy": 0.5835145631067962, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01078", "zmatrix": "Sr\nBi 1 3.6\nBi 2 3.6 1 60\nBi 2 3.6 1 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nSr (1a) [Bi][Sr][Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi]\nBi (3c) [Bi][Sr][Bi][Sr][Bi][Sr][Bi].[Bi][Sr][Bi].[Bi].[Bi].[Bi]", "cif_p1": "data_SrBi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBi3\n_chemical_formula_sum 'Sr1 Bi3'\n_cell_volume 130.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.0 1.0\n Bi Bi2 1 0.5 0.0 0.5 1.0\n Bi Bi3 1 0.0 0.5 0.5 1.0\n", "composition": "Bi3Sr", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nSr\n0.00 0.00 0.00\nBi\n0.50 0.50 0.00\nBi\n0.50 0.00 0.50\nBi\n0.00 0.50 0.50", "composition_energy": 1.789, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-01085", "zmatrix": "Nb\nNb 1 3.3\nNb 1 3.0 2 99\nNb 3 3.3 1 99 2 -180\nCo 3 2.8 4 55 1 91\nCo 2 2.8 3 31 1 108\nCo 1 2.8 2 55 6 -128\nCo 4 2.8 1 31 3 -108\nP 5 2.3 6 30 3 112\nP 8 2.2 5 27 1 -53\nP 7 2.3 8 30 1 -112\nP 6 2.2 7 27 3 53", "atoms_params": {}, "local_env": "Pnma\nCo (4c) P1234[Nb]567[Nb]892[Nb]2%101[Nb]1%119P968[Co]68%124[Co]435[Nb]352P%1018[Nb]1%115[Co]796P%12431\nNb (4c) [Co]12[P@@]34[Co]5[Co@@]63[P@]37[Nb]89%104P4%112[Nb]2%121[Co@]1([P@]582)[Nb]4%12([Co]3%11)[P@]%101[Co@]679\nP (4c) [Nb]1234[Co]567[Nb]893[Co@@]31[Nb]1%102[Co]245P456[Nb]678[Nb]9314[Co]%10256", "cif_p1": "data_NbCoP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 6.14\n_cell_length_c 6.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCoP\n_chemical_formula_sum 'Nb4 Co4 P4'\n_cell_volume 154.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.47 0.67 1.0\n Nb Nb1 1 0.75 0.97 0.83 1.0\n Nb Nb2 1 0.25 0.53 0.33 1.0\n Nb Nb3 1 0.25 0.03 0.17 1.0\n Co Co4 1 0.75 0.35 0.06 1.0\n Co Co5 1 0.75 0.85 0.44 1.0\n Co Co6 1 0.25 0.65 0.94 1.0\n Co Co7 1 0.25 0.15 0.56 1.0\n P P8 1 0.75 0.72 0.12 1.0\n P P9 1 0.75 0.22 0.38 1.0\n P P10 1 0.25 0.28 0.88 1.0\n P P11 1 0.25 0.78 0.62 1.0\n", "composition": "Co4Nb4P4", "crystal_llm_rep": "3.6 6.1 7.0\n90 90 90\nNb\n0.75 0.47 0.67\nNb\n0.75 0.97 0.83\nNb\n0.25 0.53 0.33\nNb\n0.25 0.03 0.17\nCo\n0.75 0.35 0.06\nCo\n0.75 0.85 0.44\nCo\n0.25 0.65 0.94\nCo\n0.25 0.15 0.56\nP\n0.75 0.72 0.12\nP\n0.75 0.22 0.38\nP\n0.25 0.28 0.88\nP\n0.25 0.78 0.62", "composition_energy": 1.5119999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01089", "zmatrix": "Tl\nCu 1 4.1\nCu 2 2.7 1 70\nSe 2 2.5 3 56 1 -62\nSe 3 2.5 2 56 4 180", "atoms_params": {}, "local_env": "I4/mmm\nTl (1a) [Se].[Se].[Se].[Se].[Se].[Se].[Se].[Se].[Tl].[Tl].[Tl].[Tl].[Tl]\nCu (2d) [Cu][Se][Cu][Cu]12([Se][Cu][Se]1)[Cu][Se]2\nSe (2e) [Cu]1[Cu][Cu]2[Cu]1[Se]2.[Tl].[Tl].[Tl].[Tl]", "cif_p1": "data_Tl(CuSe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 7.71\n_cell_angle_alpha 104.53\n_cell_angle_beta 104.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(CuSe)2\n_chemical_formula_sum 'Tl1 Cu2 Se2'\n_cell_volume 107.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl4 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.25 0.75 0.5 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Se Se2 1 0.64 0.64 0.29 1.0\n Se Se3 1 0.36 0.36 0.71 1.0\n", "composition": "Cu2Se2Tl", "crystal_llm_rep": "3.9 3.9 7.7\n104 104 90\nTl\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nSe\n0.64 0.64 0.29\nSe\n0.36 0.36 0.71", "composition_energy": 1.272, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01099", "zmatrix": "Zr\nZr 1 6.4\nZr 1 3.2 2 21\nZr 1 3.7 3 141 2 180\nC 3 2.3 1 47 2 90\nC 4 2.3 1 122 5 0\nS 1 2.7 4 47 5 60\nS 2 2.7 3 47 5 -60", "atoms_params": {}, "local_env": "P6_3/mmc\nC (2a) [Zr]1[Zr]2[Zr]3C42[Zr]1[Zr]4[Zr]3\nS (2d) [Zr@@]123[Zr@@]45[Zr@@]62S2734[Zr@@]31[Zr@@]52[Zr@@]673\nZr (4f) [C][Zr]([S])([S])([S])([C])[C]", "cif_p1": "data_Zr2CS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 3.43\n_cell_length_c 12.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2CS\n_chemical_formula_sum 'Zr4 C2 S2'\n_cell_volume 125.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.33 0.67 0.4 1.0\n Zr Zr5 1 0.67 0.33 0.9 1.0\n Zr Zr6 1 0.67 0.33 0.6 1.0\n Zr Zr7 1 0.33 0.67 0.1 1.0\n C C0 1 0.0 0.0 0.5 1.0\n C C1 1 0.0 0.0 0.0 1.0\n S S2 1 0.67 0.33 0.25 1.0\n S S3 1 0.33 0.67 0.75 1.0\n", "composition": "C2S2Zr4", "crystal_llm_rep": "3.4 3.4 12.3\n90 90 120\nZr\n0.33 0.67 0.40\nZr\n0.67 0.33 0.90\nZr\n0.67 0.33 0.60\nZr\n0.33 0.67 0.10\nC\n0.00 0.00 0.50\nC\n0.00 0.00 0.00\nS\n0.67 0.33 0.25\nS\n0.33 0.67 0.75", "composition_energy": 1.034, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01102", "zmatrix": "Sr\nSr 1 4.4\nAg 2 3.6 1 52\nAg 2 3.6 3 93 1 137\nBi 4 2.9 2 67 3 66\nBi 3 2.9 2 67 1 -71", "atoms_params": {}, "local_env": "P6_3/mmc\nSr (2a) [Ag]1=[Bi][Ag]2[Bi]([Ag]=[Bi]1)[Sr]2.[Bi]1=[Ag][Bi]=[Ag][Bi]=[Ag]1\nAg (2c) [Sr][Bi]1[Sr][Ag]21([Sr])([Sr])[Bi]1[Sr][Bi]2[Sr]1\nBi (2d) [Sr]1[Ag]234[Sr][Ag]561[Bi]4[Ag]([Sr]2)([Sr]3)([Sr]5)[Sr]6", "cif_p1": "data_SrAgBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 8.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAgBi\n_chemical_formula_sum 'Sr2 Ag2 Bi2'\n_cell_volume 186.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Sr Sr1 1 0.0 0.0 0.5 1.0\n Ag Ag2 1 0.33 0.67 0.25 1.0\n Ag Ag3 1 0.67 0.33 0.75 1.0\n Bi Bi4 1 0.33 0.67 0.75 1.0\n Bi Bi5 1 0.67 0.33 0.25 1.0\n", "composition": "Ag2Bi2Sr2", "crystal_llm_rep": "5.0 5.0 8.8\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nAg\n0.33 0.67 0.25\nAg\n0.67 0.33 0.75\nBi\n0.33 0.67 0.75\nBi\n0.67 0.33 0.25", "composition_energy": 1.578, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01105", "zmatrix": "In\nIn 1 5.1\nI 1 3.3 2 43\nI 2 3.3 1 43 3 180", "atoms_params": {}, "local_env": "Cmcm\nIn (2c) [In].[In].[In].[I].[I].[I].[I].[I].[I].[I]\nI (2c) [In].[In].[In].[In].[In].[In].[In].[I]", "cif_p1": "data_InI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.95\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.49\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InI\n_chemical_formula_sum 'In2 I2'\n_cell_volume 156.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.4 0.75 0.79 1.0\n In In1 1 0.6 0.25 0.21 1.0\n I I2 1 0.14 0.75 0.29 1.0\n I I3 1 0.86 0.25 0.71 1.0\n", "composition": "I2In2", "crystal_llm_rep": "4.9 5.0 6.9\n90 110 90\nIn\n0.40 0.75 0.79\nIn\n0.60 0.25 0.21\nI\n0.14 0.75 0.29\nI\n0.86 0.25 0.71", "composition_energy": 1.876, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01109", "zmatrix": "Mg\nCl 1 5.2\nCl 2 9.3 1 180", "atoms_params": {}, "local_env": "R-3m\nMg (1a) Cl[Mg]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (2c) [Mg]Cl.[Mg].[Mg]", "cif_p1": "data_MgCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.91\n_cell_length_b 6.91\n_cell_length_c 6.91\n_cell_angle_alpha 30.86\n_cell_angle_beta 30.86\n_cell_angle_gamma 30.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCl2\n_chemical_formula_sum 'Mg1 Cl2'\n_cell_volume 76.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Cl Cl1 1 0.26 0.26 0.26 1.0\n Cl Cl2 1 0.74 0.74 0.74 1.0\n", "composition": "Cl2Mg", "crystal_llm_rep": "6.9 6.9 6.9\n30 30 30\nMg\n0.00 0.00 0.00\nCl\n0.26 0.26 0.26\nCl\n0.74 0.74 0.74", "composition_energy": 0.5650000000000001, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-01111", "zmatrix": "Y\nY 1 3.5\nY 1 3.5 2 60\nPb 1 3.5 2 60 3 -71\nC 1 2.5 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nPb (1a) [Y@@]123[Y@]45[Y@]61[Y@]17[Y]892[Y]2%103[Y@]34[Y@@]45[Y@@]61[Y@]14[Y]479[Pb@@]82[Y]%10314\nC (1b) [Y][C@]12[Y@@]34[Y@@]51[Y]123[Y]4[Y]51\nY (3c) [C][Y][C]", "cif_p1": "data_Y3PbC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y3PbC\n_chemical_formula_sum 'Y3 Pb1 C1'\n_cell_volume 119.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.0 0.5 1.0\n Y Y2 1 0.0 0.5 0.5 1.0\n Y Y3 1 0.5 0.5 0.0 1.0\n Pb Pb4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", "composition": "CPbY3", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nY\n0.50 0.00 0.50\nY\n0.00 0.50 0.50\nY\n0.50 0.50 0.00\nPb\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", "composition_energy": 0.984, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01117", "zmatrix": "Nd\nNd 1 3.5\nNd 1 3.5 2 60\nIn 1 3.5 2 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [In]12[Nd]345[Nd]671[Nd@]15[Nd@]58[Nd@@]94[Nd]423[Nd@@]26[Nd@@]37[Nd@@]18[Nd@]13[Nd@]42[Nd@@]591\nNd (3c) [Nd]12[Nd]3[In]4[Nd@]53[Nd]1[In]5[Nd]135[In]2[Nd@]21[In]1[Nd@]65[Nd@@]43[Nd@]216", "cif_p1": "data_Nd3In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3In\n_chemical_formula_sum 'Nd3 In1'\n_cell_volume 124.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.0 0.5 0.5 1.0\n Nd Nd2 1 0.5 0.5 0.0 1.0\n Nd Nd3 1 0.5 0.0 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n", "composition": "InNd3", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nNd\n0.00 0.50 0.50\nNd\n0.50 0.50 0.00\nNd\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00", "composition_energy": 0.629, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-01119", "zmatrix": "Pr\nPr 1 5.2\nBr 2 3.1 1 35\nBr 1 3.1 3 70 2 79\nBr 1 3.1 2 35 3 -180\nBr 2 3.1 5 70 3 -79\nBr 2 3.1 6 74 3 -77\nBr 1 3.1 4 74 5 77", "atoms_params": {}, "local_env": "P6_3/m\nPr (2c) Br[Pr](Br)(Br)(Br)(Br)Br.[Br].[Br].[Br]\nBr (6h) Br[Pr](Br)(Br)Br.Br[Pr](Br)(Br)Br.Br[Pr]", "cif_p1": "data_PrBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.07\n_cell_length_b 8.07\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrBr3\n_chemical_formula_sum 'Pr2 Br6'\n_cell_volume 251.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr6 1 0.67 0.33 0.75 1.0\n Pr Pr7 1 0.33 0.67 0.25 1.0\n Br Br0 1 0.61 0.7 0.75 1.0\n Br Br1 1 0.91 0.61 0.25 1.0\n Br Br2 1 0.39 0.3 0.25 1.0\n Br Br3 1 0.09 0.39 0.75 1.0\n Br Br4 1 0.3 0.91 0.75 1.0\n Br Br5 1 0.7 0.09 0.25 1.0\n", "composition": "Br6Pr2", "crystal_llm_rep": "8.1 8.1 4.5\n90 90 120\nPr\n0.67 0.33 0.75\nPr\n0.33 0.67 0.25\nBr\n0.61 0.70 0.75\nBr\n0.91 0.61 0.25\nBr\n0.39 0.30 0.25\nBr\n0.09 0.39 0.75\nBr\n0.30 0.91 0.75\nBr\n0.70 0.09 0.25", "composition_energy": 1.5259999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01122", "zmatrix": "Li\nLi 1 3.2\nFe 2 2.8 1 92\nFe 3 2.6 2 62 1 -91\nP 2 2.6 1 56 3 152\nP 3 2.2 4 54 1 -28", "atoms_params": {}, "local_env": "P4/nmm\nFe (2a) [Li]P12([Li])[Fe]P3[Fe]4562[Fe]1P4([Fe]6P5[Fe]3)([Li])[Li]\nP (2c) [Fe]1[Fe][Fe][Fe]1.[Li]P([Li])([Li])([Li])[Li]\nLi (2c) [Li]P1[Fe@]23[Fe@]41P([Fe@]14[Fe@@]3(P2[Li])P1[Li])[Li].[Li][P]", "cif_p1": "data_LiFeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 5.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeP\n_chemical_formula_sum 'Li2 Fe2 P2'\n_cell_volume 80.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.75 0.65 1.0\n Li Li1 1 0.25 0.25 0.35 1.0\n Fe Fe4 1 0.75 0.25 0.0 1.0\n Fe Fe5 1 0.25 0.75 0.0 1.0\n P P2 1 0.25 0.25 0.79 1.0\n P P3 1 0.75 0.75 0.21 1.0\n", "composition": "Fe2Li2P2", "crystal_llm_rep": "3.7 3.7 5.9\n90 90 90\nLi\n0.75 0.75 0.65\nLi\n0.25 0.25 0.35\nFe\n0.75 0.25 0.00\nFe\n0.25 0.75 0.00\nP\n0.25 0.25 0.79\nP\n0.75 0.75 0.21", "composition_energy": 0.6859999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01123", "zmatrix": "Fe\nCl 1 14.7\nCl 1 5.3 2 0", "atoms_params": {}, "local_env": "R-3m\nFe (1a) Cl[Fe](Cl)(Cl)(Cl)(Cl)Cl\nCl (2c) Cl[Fe].[Fe].[Fe]", "cif_p1": "data_FeCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 6.97\n_cell_angle_alpha 29.27\n_cell_angle_beta 29.27\n_cell_angle_gamma 29.27\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCl2\n_chemical_formula_sum 'Fe1 Cl2'\n_cell_volume 71.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.74 0.74 0.74 1.0\n Cl Cl1 1 0.26 0.26 0.26 1.0\n", "composition": "Cl2Fe", "crystal_llm_rep": "7.0 7.0 7.0\n29 29 29\nFe\n0.00 0.00 0.00\nCl\n0.74 0.74 0.74\nCl\n0.26 0.26 0.26", "composition_energy": 0.467, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-01128", "zmatrix": "Ba\nBa 1 8.2\nBa 1 4.1 2 2\nZn 3 3.4 2 57 1 99\nZn 3 3.2 2 55 4 176\nZn 3 3.2 1 55 4 13\nO 5 2.1 3 65 1 0\nO 4 2.1 3 52 2 74\nO 5 2.0 2 61 7 87\nO 3 2.7 7 66 1 -52\nO 4 2.0 6 17 3 -116\nO 6 2.0 1 61 11 87", "atoms_params": {}, "local_env": "P3_121\nZn (3a) [O][Zn]([O])([O])[O]\nBa (3b) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nO (6c) [Ba][Zn]1O[Zn][Ba]1", "cif_p1": "data_BaZnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 6.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaZnO2\n_chemical_formula_sum 'Ba3 Zn3 O6'\n_cell_volume 210.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba9 1 0.65 0.0 0.83 1.0\n Ba Ba10 1 0.0 0.65 0.17 1.0\n Ba Ba11 1 0.35 0.35 0.5 1.0\n Zn Zn6 1 0.42 0.42 0.0 1.0\n Zn Zn7 1 0.0 0.58 0.67 1.0\n Zn Zn8 1 0.58 0.0 0.33 1.0\n O O0 1 0.12 0.42 0.88 1.0\n O O1 1 0.58 0.7 0.21 1.0\n O O2 1 0.3 0.88 0.54 1.0\n O O3 1 0.7 0.58 0.79 1.0\n O O4 1 0.42 0.12 0.12 1.0\n O O5 1 0.88 0.3 0.46 1.0\n", "composition": "Ba3O6Zn3", "crystal_llm_rep": "6.0 6.0 6.8\n90 90 120\nBa\n0.65 0.00 0.83\nBa\n0.00 0.65 0.17\nBa\n0.35 0.35 0.50\nZn\n0.42 0.42 0.00\nZn\n0.00 0.58 0.67\nZn\n0.58 0.00 0.33\nO\n0.12 0.42 0.88\nO\n0.58 0.70 0.21\nO\n0.30 0.88 0.54\nO\n0.70 0.58 0.79\nO\n0.42 0.12 0.12\nO\n0.88 0.30 0.46", "composition_energy": 1.8240000000000007, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01133", "zmatrix": "La\nLa 1 3.9\nLa 2 3.9 1 150\nMg 1 3.4 2 58 3 52\nMg 2 3.4 4 92 1 102\nMg 4 3.2 3 26 2 -157\nGa 5 2.9 4 30 2 109\nGa 5 2.9 6 30 2 -109\nGa 4 3.0 6 57 2 66", "atoms_params": {}, "local_env": "P-62m\nGa (1a) [La][Mg][Mg][Mg][Ga]1[Mg][Mg]1.[Mg].[La].[La]\nGa (2d) [La]1[La][La]1[Mg][Ga]1[Mg][La]2[La]([Mg]1)[La]2\nLa (3f) [La][La]1([La])[Ga]2[Mg][Ga]3[Mg][Ga]1[Mg][Ga]1[La@@]([Ga]([Mg]2)[Mg]3)([Mg]1)[La]\nMg (3g) [La]1[La][La]2[Ga]3[Mg][Ga]([Mg]3)[La]3[Ga]2[Mg][Ga]1[La][La]3", "cif_p1": "data_LaMgGa\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMgGa\n_chemical_formula_sum 'La3 Mg3 Ga3'\n_cell_volume 231.51\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La6 1 0.0 0.58 0.0 1.0\n La La7 1 0.42 0.42 0.0 1.0\n La La8 1 0.58 0.0 0.0 1.0\n Mg Mg0 1 0.0 0.24 0.5 1.0\n Mg Mg1 1 0.76 0.76 0.5 1.0\n Mg Mg2 1 0.24 0.0 0.5 1.0\n Ga Ga3 1 0.33 0.67 0.5 1.0\n Ga Ga4 1 0.67 0.33 0.5 1.0\n Ga Ga5 1 0.0 0.0 0.0 1.0\n", "composition": "Ga3La3Mg3", "crystal_llm_rep": "7.6 7.6 4.6\n90 90 119\nLa\n0.00 0.58 0.00\nLa\n0.42 0.42 0.00\nLa\n0.58 0.00 0.00\nMg\n0.00 0.24 0.50\nMg\n0.76 0.76 0.50\nMg\n0.24 0.00 0.50\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50\nGa\n0.00 0.00 0.00", "composition_energy": 1.629, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01136", "zmatrix": "Rb\nRb 1 6.8\nRb 2 7.9 1 82\nRb 3 6.8 1 54 2 -180\nRb 2 3.9 1 39 3 -7\nRb 2 4.5 5 89 3 -32\nRb 5 3.5 4 13 3 31\nRb 4 4.5 7 89 1 32\nRb 7 3.6 8 37 1 41\nRb 5 3.7 7 69 3 -66\nRb 5 3.6 6 37 3 -41\nRb 7 3.7 5 69 9 82\nCu 1 3.3 5 50 12 -60\nCu 7 3.3 3 48 11 61\nCu 3 3.3 7 50 10 60\nCu 5 3.3 1 48 9 -61\nO 8 2.9 9 51 12 10\nO 15 1.8 4 11 7 -94\nO 6 2.9 11 51 10 -10\nO 13 1.8 2 11 5 94\nO 14 1.8 12 46 5 -25\nO 15 1.8 10 58 3 68\nO 13 1.8 12 58 1 -68\nO 16 1.8 10 46 7 25", "atoms_params": {}, "local_env": "P2_1/c\nO (4e) O=[Cu]\nO (4e) O=[Cu]\nRb (4e) [Cu]O[Rb].[Cu]O[Rb].[Cu]O[Rb].[O][Rb].[Rb]\nRb (4e) [Cu]O[Rb].[Cu]O[Rb].[O][Rb].[O]\nRb (4e) [Cu]O[Rb].[Rb]O[Rb].[O][Rb].[O]\nCu (4e) [O][Cu][O]", "cif_p1": "data_Rb3CuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.82\n_cell_length_b 9.44\n_cell_length_c 9.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 109.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3CuO2\n_chemical_formula_sum 'Rb12 Cu4 O8'\n_cell_volume 593.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb12 1 0.74 0.5 0.03 1.0\n Rb Rb13 1 0.76 0.0 0.53 1.0\n Rb Rb14 1 0.26 0.5 0.97 1.0\n Rb Rb15 1 0.24 1.0 0.47 1.0\n Rb Rb16 1 0.64 0.37 0.47 1.0\n Rb Rb17 1 0.86 0.13 0.97 1.0\n Rb Rb18 1 0.36 0.63 0.53 1.0\n Rb Rb19 1 0.14 0.87 0.03 1.0\n Rb Rb20 1 0.57 0.81 0.21 1.0\n Rb Rb21 1 0.93 0.69 0.71 1.0\n Rb Rb22 1 0.43 0.19 0.79 1.0\n Rb Rb23 1 0.07 0.31 0.29 1.0\n Cu Cu8 1 0.46 0.17 0.18 1.0\n Cu Cu9 1 0.04 0.33 0.68 1.0\n Cu Cu10 1 0.54 0.83 0.82 1.0\n Cu Cu11 1 0.96 0.67 0.32 1.0\n O O0 1 0.13 0.62 0.2 1.0\n O O1 1 0.37 0.88 0.7 1.0\n O O2 1 0.87 0.38 0.8 1.0\n O O3 1 0.63 0.12 0.3 1.0\n O O4 1 0.21 0.28 0.56 1.0\n O O5 1 0.71 0.78 0.94 1.0\n O O6 1 0.29 0.22 0.06 1.0\n O O7 1 0.79 0.72 0.44 1.0\n", "composition": "Cu4O8Rb12", "crystal_llm_rep": "6.8 9.4 9.8\n90 90 109\nRb\n0.74 0.50 0.03\nRb\n0.76 0.00 0.53\nRb\n0.26 0.50 0.97\nRb\n0.24 1.00 0.47\nRb\n0.64 0.37 0.47\nRb\n0.86 0.13 0.97\nRb\n0.36 0.63 0.53\nRb\n0.14 0.87 0.03\nRb\n0.57 0.81 0.21\nRb\n0.93 0.69 0.71\nRb\n0.43 0.19 0.79\nRb\n0.07 0.31 0.29\nCu\n0.46 0.17 0.18\nCu\n0.04 0.33 0.68\nCu\n0.54 0.83 0.82\nCu\n0.96 0.67 0.32\nO\n0.13 0.62 0.20\nO\n0.37 0.88 0.70\nO\n0.87 0.38 0.80\nO\n0.63 0.12 0.30\nO\n0.21 0.28 0.56\nO\n0.71 0.78 0.94\nO\n0.29 0.22 0.06\nO\n0.79 0.72 0.44", "composition_energy": 0.9800000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01144", "zmatrix": "Be\nBe 1 2.6\nCl 2 4.9 1 75\nCl 1 4.8 2 106 3 -99\nCl 1 2.0 2 130 4 68\nCl 5 4.1 3 59 4 0", "atoms_params": {}, "local_env": "Ibam\nBe (2a) Cl[Be]Cl.[Cl].[Cl]\nCl (4j) [Be]Cl.[Be]", "cif_p1": "data_BeCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.74\n_cell_length_c 6.59\n_cell_angle_alpha 115.82\n_cell_angle_beta 113.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCl2\n_chemical_formula_sum 'Be2 Cl4'\n_cell_volume 160.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.25 0.0 0.0 1.0\n Be Be1 1 0.75 0.0 0.0 1.0\n Cl Cl2 1 0.6 0.91 0.21 1.0\n Cl Cl3 1 0.4 0.09 0.79 1.0\n Cl Cl4 1 0.1 0.3 0.21 1.0\n Cl Cl5 1 0.9 0.7 0.79 1.0\n", "composition": "Be2Cl4", "crystal_llm_rep": "5.2 5.7 6.6\n115 113 90\nBe\n0.25 0.00 0.00\nBe\n0.75 0.00 0.00\nCl\n0.60 0.91 0.21\nCl\n0.40 0.09 0.79\nCl\n0.10 0.30 0.21\nCl\n0.90 0.70 0.79", "composition_energy": 1.078, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-01150", "zmatrix": "Al\nAl 1 7.2\nAl 2 6.1 1 74\nAl 1 6.1 3 59 2 -180\nBr 3 4.3 2 53 1 -66\nBr 2 2.3 5 65 1 4\nBr 1 4.3 4 53 6 66\nBr 4 2.3 7 65 3 -4\nBr 1 2.3 7 74 6 -61\nBr 2 2.3 6 120 5 -26\nBr 3 2.3 5 74 8 61\nBr 4 2.3 8 120 7 26\nBr 7 3.9 6 46 11 -99\nBr 6 4.4 5 61 9 74\nBr 5 3.9 8 46 9 99\nBr 8 4.4 7 61 11 -74", "atoms_params": {}, "local_env": "P2_1/c\nAl (4e) Br[Al](Br)(Br)Br\nBr (4e) [Al]Br\nBr (4e) [Al]Br\nBr (4e) [Al]Br.[Al]", "cif_p1": "data_AlBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58\n_cell_length_b 7.91\n_cell_length_c 11.26\n_cell_angle_alpha 98.06\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBr3\n_chemical_formula_sum 'Al4 Br12'\n_cell_volume 668.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.09 0.81 0.45 1.0\n Al Al1 1 0.59 0.19 0.05 1.0\n Al Al2 1 0.91 0.19 0.55 1.0\n Al Al3 1 0.41 0.81 0.95 1.0\n Br Br4 1 0.92 0.61 0.34 1.0\n Br Br5 1 0.42 0.39 0.16 1.0\n Br Br6 1 0.08 0.39 0.66 1.0\n Br Br7 1 0.58 0.61 0.84 1.0\n Br Br8 1 0.37 0.75 0.49 1.0\n Br Br9 1 0.87 0.25 0.01 1.0\n Br Br10 1 0.63 0.25 0.51 1.0\n Br Br11 1 0.13 0.75 0.99 1.0\n Br Br12 1 0.06 0.08 0.36 1.0\n Br Br13 1 0.56 0.92 0.14 1.0\n Br Br14 1 0.94 0.92 0.64 1.0\n Br Br15 1 0.44 0.08 0.86 1.0\n", "composition": "Al4Br12", "crystal_llm_rep": "7.6 7.9 11.3\n98 90 90\nAl\n0.09 0.81 0.45\nAl\n0.59 0.19 0.05\nAl\n0.91 0.19 0.55\nAl\n0.41 0.81 0.95\nBr\n0.92 0.61 0.34\nBr\n0.42 0.39 0.16\nBr\n0.08 0.39 0.66\nBr\n0.58 0.61 0.84\nBr\n0.37 0.75 0.49\nBr\n0.87 0.25 0.01\nBr\n0.63 0.25 0.51\nBr\n0.13 0.75 0.99\nBr\n0.06 0.08 0.36\nBr\n0.56 0.92 0.14\nBr\n0.94 0.92 0.64\nBr\n0.44 0.08 0.86", "composition_energy": 5.032000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01152", "zmatrix": "Ti\nTi 1 5.9\nTi 1 3.2 2 46\nTi 2 4.4 3 124 1 152\nTi 2 3.2 3 53 4 58\nTi 2 3.2 4 53 5 101\nRh 6 2.7 2 54 3 -76\nRh 3 2.7 1 54 5 -52\nRh 1 2.5 3 53 7 12\nRh 4 2.6 2 54 6 -166\nRh 2 2.5 5 53 9 -39\nRh 2 2.5 6 53 10 -39\nRh 2 2.6 3 33 6 11\nRh 2 2.6 4 33 5 11\nRh 3 2.6 5 48 11 92\nRh 4 2.6 6 48 12 92", "atoms_params": {}, "local_env": "Pbam\nTi (2a) [Rh]12[Rh@]34[Rh@@]56[Rh@@]72[Ti]2845[Rh@@]41[Rh@@]32[Rh]6[Rh@@]784\nRh (2c) [Rh@@]123[Rh@]45[Ti]6783[Ti]39%104[Ti]4%115[Rh@]51[Ti]1%12%132[Ti]2%1445[Rh@]41[Ti]7%13([Rh]63%11%122)[Rh@]89[Rh@@]%10%144\nRh (4g) [Ti]1234[Rh]5678[Rh@@]92[Ti]2%10%114[Rh@@]41[Rh]135[Ti]35%127[Rh@]76[Ti]69%11[Rh]9823[Rh]2%104[Rh@]15[Ti]%127692\nRh (4h) [Rh]12345[Ti]6789[Ti]%10%11%124[Ti]4%13%141[Ti]156([Rh@]7%104)[Rh@]48[Ti]563[Rh@]9%11[Rh@@]35[Ti]52([Rh@]%131[Rh@@]465)[Rh@]%12%143\nTi (4h) [Rh]12[Rh]3[Rh]456[Rh]782[Ti]29%104[Rh]4%111[Rh]132[Rh]24[Rh]79%11[Rh]58[Rh]6%1012", "cif_p1": "data_Ti3Rh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 5.42\n_cell_length_c 10.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Rh5\n_chemical_formula_sum 'Ti6 Rh10'\n_cell_volume 236.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.5 0.5 1.0\n Ti Ti2 1 0.5 0.34 0.14 1.0\n Ti Ti3 1 0.5 0.66 0.86 1.0\n Ti Ti4 1 0.5 0.84 0.36 1.0\n Ti Ti5 1 0.5 0.16 0.64 1.0\n Rh Rh6 1 0.0 0.0 0.5 1.0\n Rh Rh7 1 0.0 0.5 0.0 1.0\n Rh Rh8 1 0.0 0.1 0.24 1.0\n Rh Rh9 1 0.0 0.9 0.76 1.0\n Rh Rh10 1 0.0 0.6 0.26 1.0\n Rh Rh11 1 0.0 0.4 0.74 1.0\n Rh Rh12 1 0.5 0.31 0.39 1.0\n Rh Rh13 1 0.5 0.69 0.61 1.0\n Rh Rh14 1 0.5 0.81 0.11 1.0\n Rh Rh15 1 0.5 0.19 0.89 1.0\n", "composition": "Rh10Ti6", "crystal_llm_rep": "4.1 5.4 10.5\n90 90 90\nTi\n0.00 0.00 0.00\nTi\n0.00 0.50 0.50\nTi\n0.50 0.34 0.14\nTi\n0.50 0.66 0.86\nTi\n0.50 0.84 0.36\nTi\n0.50 0.16 0.64\nRh\n0.00 0.00 0.50\nRh\n0.00 0.50 0.00\nRh\n0.00 0.10 0.24\nRh\n0.00 0.90 0.76\nRh\n0.00 0.60 0.26\nRh\n0.00 0.40 0.74\nRh\n0.50 0.31 0.39\nRh\n0.50 0.69 0.61\nRh\n0.50 0.81 0.11\nRh\n0.50 0.19 0.89", "composition_energy": 0.6320000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01156", "zmatrix": "Rb\nRb 1 12.6\nRb 1 6.6 2 43\nRb 2 4.1 3 66 1 -174\nRb 3 4.0 4 15 2 -135\nRb 1 6.4 3 73 5 65\nRb 5 3.8 4 56 2 45\nRb 6 3.8 1 37 3 22\nRb 5 4.1 7 63 3 -53\nRb 9 4.0 6 23 8 -118\nAu 8 3.7 1 57 3 -32\nAu 7 3.7 2 57 10 13\nAu 1 3.6 6 29 10 72\nAu 2 3.6 5 29 9 72\nAu 10 3.5 9 56 8 -45\nAu 5 3.5 4 54 14 -100\nO 8 2.8 1 45 11 132\nO 7 2.8 2 45 4 -57\nO 15 2.0 6 2 8 180\nO 15 2.0 5 2 7 -180", "atoms_params": {}, "local_env": "Pbam\nAu (2a) [O][Au][O]\nRb (2c) [O][Rb].[O].[Au].[Au].[Au].[Au]\nRb (4g) [O][Rb].[O][Au].[Au].[Au].[Au].[Au]\nO (4g) [Rb][Au]O[Rb]\nAu (4h) [Rb][Au]([Rb])([Rb])([Rb])([Rb])[Rb].[Rb][Rb].[Rb].[Rb]\nRb (4h) [Rb][Au]O[Rb].[O][Au].[Au].[Au].[Au].[Au]", "cif_p1": "data_Rb5Au3O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.8\n_cell_length_b 7.53\n_cell_length_c 14.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb5Au3O2\n_chemical_formula_sum 'Rb10 Au6 O4'\n_cell_volume 636.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb4 1 0.5 0.17 0.9 1.0\n Rb Rb5 1 0.5 0.83 0.1 1.0\n Rb Rb6 1 0.0 0.0 0.5 1.0\n Rb Rb7 1 0.0 0.5 0.0 1.0\n Rb Rb8 1 0.0 0.11 0.24 1.0\n Rb Rb9 1 0.0 0.89 0.76 1.0\n Rb Rb10 1 0.0 0.61 0.26 1.0\n Rb Rb11 1 0.0 0.39 0.74 1.0\n Rb Rb12 1 0.5 0.33 0.4 1.0\n Rb Rb13 1 0.5 0.67 0.6 1.0\n Au Au14 1 0.5 0.15 0.64 1.0\n Au Au15 1 0.5 0.85 0.36 1.0\n Au Au16 1 0.5 0.65 0.86 1.0\n Au Au17 1 0.5 0.35 0.14 1.0\n Au Au18 1 0.0 0.5 0.5 1.0\n Au Au19 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.17 0.89 1.0\n O O1 1 0.0 0.83 0.11 1.0\n O O2 1 0.0 0.67 0.61 1.0\n O O3 1 0.0 0.33 0.39 1.0\n", "composition": "Au6O4Rb10", "crystal_llm_rep": "5.8 7.5 14.6\n90 90 90\nRb\n0.50 0.17 0.90\nRb\n0.50 0.83 0.10\nRb\n0.00 0.00 0.50\nRb\n0.00 0.50 0.00\nRb\n0.00 0.11 0.24\nRb\n0.00 0.89 0.76\nRb\n0.00 0.61 0.26\nRb\n0.00 0.39 0.74\nRb\n0.50 0.33 0.40\nRb\n0.50 0.67 0.60\nAu\n0.50 0.15 0.64\nAu\n0.50 0.85 0.36\nAu\n0.50 0.65 0.86\nAu\n0.50 0.35 0.14\nAu\n0.00 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.00 0.17 0.89\nO\n0.00 0.83 0.11\nO\n0.00 0.67 0.61\nO\n0.00 0.33 0.39", "composition_energy": 0.8740000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01166", "zmatrix": "U\nU 1 5.3\nGe 2 3.0 1 110\nGe 3 2.9 2 61 1 102\nTe 1 3.1 2 36 3 149\nTe 2 3.1 1 36 5 -180", "atoms_params": {}, "local_env": "I4/mmm\nGe (2c) [Ge]1[U@]23[Ge][U@@]41[Ge@@]13[U@@]32[Ge][U@@]41[Ge]3\nU (2e) [Ge][U]([Te])([Te])([Ge])([Ge])[Ge].[Te].[Te].[Te]\nTe (2e) [Te]1[U]2[U]3[Te][U@]41[Te][U@]13[U@]2([Te]4)[Te]1", "cif_p1": "data_UGeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 9.23\n_cell_angle_alpha 102.87\n_cell_angle_beta 102.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UGeTe\n_chemical_formula_sum 'U2 Ge2 Te2'\n_cell_volume 148.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.88 0.88 0.75 1.0\n U U5 1 0.12 0.12 0.25 1.0\n Ge Ge0 1 0.0 0.5 0.0 1.0\n Ge Ge1 1 0.5 0.0 0.0 1.0\n Te Te2 1 0.32 0.32 0.63 1.0\n Te Te3 1 0.68 0.68 0.37 1.0\n", "composition": "Ge2Te2U2", "crystal_llm_rep": "4.1 4.1 9.2\n102 102 90\nU\n0.88 0.88 0.75\nU\n0.12 0.12 0.25\nGe\n0.00 0.50 0.00\nGe\n0.50 0.00 0.00\nTe\n0.32 0.32 0.63\nTe\n0.68 0.68 0.37", "composition_energy": 1.5980000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01167", "zmatrix": "Na\nNa 1 2.8\nB 1 3.2 2 90\nB 1 3.2 3 60 2 -90\nPt 3 2.2 4 41 1 -90\nPt 4 2.2 5 81 1 70\nPt 3 2.2 5 81 1 -70\nPt 4 2.2 6 83 2 42\nPt 3 2.2 4 41 8 44\nPt 3 2.2 9 81 7 70", "atoms_params": {}, "local_env": "P6/mmm\nNa (1a) [Na][Pt]12[Pt]3[Pt]4[Pt]5[Pt]6[Pt]1[Pt]1[Pt]2[Pt]3[Pt]4[Pt]5[Pt]61.[Na][Na]\nNa (1b) [Na][Pt]12[Pt]3[Pt]4[Pt]5[Pt]6[Pt]1[Pt]1[Pt]2[Pt]3[Pt]4[Pt]5[Pt]61.[Na][Na]\nB (2d) [Pt]12[Pt]3[Pt@@]45[Pt@@]62[Pt@@]21[Pt@@]34[B@]562\nPt (6i) [Pt][Pt]123([Pt]4B1[Pt]4)[Pt]1[Pt]2B31", "cif_p1": "data_NaBPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 5.61\n_cell_length_c 5.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBPt3\n_chemical_formula_sum 'Na2 B2 Pt6'\n_cell_volume 152.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.0 0.0 0.5 1.0\n Na Na3 1 0.0 0.0 0.0 1.0\n B B0 1 0.67 0.33 0.5 1.0\n B B1 1 0.33 0.67 0.5 1.0\n Pt Pt4 1 0.5 0.5 0.76 1.0\n Pt Pt5 1 0.0 0.5 0.76 1.0\n Pt Pt6 1 0.5 0.0 0.76 1.0\n Pt Pt7 1 0.0 0.5 0.24 1.0\n Pt Pt8 1 0.5 0.5 0.24 1.0\n Pt Pt9 1 0.5 0.0 0.24 1.0\n", "composition": "B2Na2Pt6", "crystal_llm_rep": "5.6 5.6 5.6\n90 90 119\nNa\n0.00 0.00 0.50\nNa\n0.00 0.00 0.00\nB\n0.67 0.33 0.50\nB\n0.33 0.67 0.50\nPt\n0.50 0.50 0.76\nPt\n0.00 0.50 0.76\nPt\n0.50 0.00 0.76\nPt\n0.00 0.50 0.24\nPt\n0.50 0.50 0.24\nPt\n0.50 0.00 0.24", "composition_energy": 0.8999999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01184", "zmatrix": "Er\nEr 1 4.0\nTa 2 3.6 1 62\nTa 3 3.4 2 60 1 -67\nO 3 2.0 4 110 2 94\nO 3 2.0 4 38 1 24\nO 4 2.0 1 43 6 173\nO 4 2.0 3 38 6 -180\nO 4 1.9 2 36 6 -163\nO 4 1.9 8 95 9 -103\nO 3 1.9 8 82 5 96\nO 3 1.9 6 95 11 103", "atoms_params": {}, "local_env": "P2/c\nEr (2e) [O][Er]([O])([O])([O])([O])[O].[O].[O]\nTa (2f) [O][Ta]([O])([O])([O])([O])[O]\nO (4g) [Er]O[Ta].[Er]\nO (4g) [Er]O[Ta]12O[Er]O[Ta](O1)O2", "cif_p1": "data_ErTaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.31\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 96.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErTaO4\n_chemical_formula_sum 'Er2 Ta2 O8'\n_cell_volume 148.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er8 1 0.0 0.75 0.77 1.0\n Er Er9 1 0.0 0.25 0.23 1.0\n Ta Ta10 1 0.5 0.25 0.69 1.0\n Ta Ta11 1 0.5 0.75 0.31 1.0\n O O0 1 0.73 0.0 0.57 1.0\n O O1 1 0.27 0.5 0.57 1.0\n O O2 1 0.27 1.0 0.43 1.0\n O O3 1 0.73 0.5 0.43 1.0\n O O4 1 0.25 0.6 0.08 1.0\n O O5 1 0.75 0.9 0.08 1.0\n O O6 1 0.75 0.4 0.92 1.0\n O O7 1 0.25 0.1 0.92 1.0\n", "composition": "Er2O8Ta2", "crystal_llm_rep": "5.1 5.3 5.5\n90 90 96\nEr\n0.00 0.75 0.77\nEr\n0.00 0.25 0.23\nTa\n0.50 0.25 0.69\nTa\n0.50 0.75 0.31\nO\n0.73 0.00 0.57\nO\n0.27 0.50 0.57\nO\n0.27 1.00 0.43\nO\n0.73 0.50 0.43\nO\n0.25 0.60 0.08\nO\n0.75 0.90 0.08\nO\n0.75 0.40 0.92\nO\n0.25 0.10 0.92", "composition_energy": 0.6560000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01199", "zmatrix": "Be\nBe 1 3.5\nBe 2 4.1 1 65\nBe 3 3.5 2 65 1 -180\nBe 3 3.7 1 64 2 112\nBe 5 3.5 1 65 2 90\nBe 5 4.1 6 65 2 65\nBe 7 3.5 3 49 5 97\nP 2 3.6 7 46 4 -109\nP 4 2.2 8 58 2 50\nP 6 2.2 1 58 7 50\nP 5 2.2 3 33 8 70\nP 2 2.1 10 36 9 35\nP 2 2.1 1 34 12 -37\nP 3 2.1 4 34 12 127\nP 3 2.1 12 108 15 -123\nP 7 2.1 8 34 12 -37\nP 7 2.1 11 36 9 35\nP 5 2.1 6 34 12 127\nP 2 2.2 15 36 13 121\nP 18 3.5 6 59 11 142\nP 20 3.5 13 60 4 -70\nP 5 2.1 12 108 19 -123\nP 22 3.5 13 60 9 -37", "atoms_params": {}, "local_env": "C2/c\nP (2e) [Be][P]([P])([P])[Be]\nP (2e) [Be][P]([P])([P])[Be]\nP (4f) [Be][P]([P])([P])[Be]\nP (4f) [Be][P]([P])([P])[Be]\nP (4f) [Be][P]([P])([P])[Be]\nBe (4f) [P][Be][P].[P].[P]\nBe (4f) [P][Be][P].[P].[P]", "cif_p1": "data_BeP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.94\n_cell_angle_alpha 102.91\n_cell_angle_beta 102.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeP2\n_chemical_formula_sum 'Be8 P16'\n_cell_volume 380.83\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.29 0.05 0.18 1.0\n Be Be1 1 0.29 0.54 0.17 1.0\n Be Be2 1 0.83 0.33 0.33 1.0\n Be Be3 1 0.83 0.83 0.32 1.0\n Be Be4 1 0.67 0.17 0.67 1.0\n Be Be5 1 0.17 0.17 0.68 1.0\n Be Be6 1 0.46 0.71 0.83 1.0\n Be Be7 1 0.95 0.71 0.82 1.0\n P P8 1 0.12 0.88 0.5 1.0\n P P9 1 0.63 0.88 0.5 1.0\n P P10 1 0.12 0.37 0.5 1.0\n P P11 1 0.63 0.37 0.5 1.0\n P P12 1 0.33 0.83 0.33 1.0\n P P13 1 0.33 0.34 0.33 1.0\n P P14 1 0.79 0.54 0.17 1.0\n P P15 1 0.79 0.04 0.17 1.0\n P P16 1 0.66 0.67 0.67 1.0\n P P17 1 0.17 0.67 0.67 1.0\n P P18 1 0.46 0.21 0.83 1.0\n P P19 1 0.49 0.51 0.0 1.0\n P P20 1 0.0 0.5 1.0 1.0\n P P21 1 0.5 1.0 0.0 1.0\n P P22 1 0.96 0.21 0.83 1.0\n P P23 1 0.01 0.99 0.0 1.0\n", "composition": "Be8P16", "crystal_llm_rep": "7.1 7.1 7.9\n102 102 89\nBe\n0.29 0.05 0.18\nBe\n0.29 0.54 0.17\nBe\n0.83 0.33 0.33\nBe\n0.83 0.83 0.32\nBe\n0.67 0.17 0.67\nBe\n0.17 0.17 0.68\nBe\n0.46 0.71 0.83\nBe\n0.95 0.71 0.82\nP\n0.12 0.88 0.50\nP\n0.63 0.88 0.50\nP\n0.12 0.37 0.50\nP\n0.63 0.37 0.50\nP\n0.33 0.83 0.33\nP\n0.33 0.34 0.33\nP\n0.79 0.54 0.17\nP\n0.79 0.04 0.17\nP\n0.66 0.67 0.67\nP\n0.17 0.67 0.67\nP\n0.46 0.21 0.83\nP\n0.49 0.51 0.00\nP\n0.00 0.50 1.00\nP\n0.50 1.00 0.00\nP\n0.96 0.21 0.83\nP\n0.01 0.99 0.00", "composition_energy": 5.559999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01203", "zmatrix": "Ge\nGe 1 11.0\nGe 1 6.2 2 51\nGe 2 6.2 1 51 3 180\nGe 1 3.5 4 40 3 123\nGe 2 3.5 3 40 4 123\nGe 3 3.5 1 34 5 70\nGe 4 3.5 2 34 6 70\nAs 1 2.5 5 45 7 -79\nAs 2 2.5 6 45 8 -79\nAs 3 2.5 7 45 1 -67\nAs 4 2.5 8 45 2 -67\nAs 1 2.5 5 79 9 -133\nAs 2 2.5 6 79 10 -133\nAs 3 2.5 7 79 10 -13\nAs 4 2.5 8 79 9 -13\nAs 13 2.5 5 40 1 155\nAs 14 2.5 6 40 2 155\nAs 15 2.5 7 40 9 60\nAs 16 2.5 8 40 10 60\nAs 5 2.5 16 51 9 -155\nAs 6 2.5 15 51 10 -155\nAs 1 2.5 7 41 11 109\nAs 2 2.5 8 41 12 109", "atoms_params": {}, "local_env": "Pbam\nGe (4g) [As][Ge]([As])([As])[As]\nAs (4g) [Ge][As]([As])[As]\nAs (4g) [Ge][As]([Ge])[Ge]\nGe (4h) [As][Ge]([As])([As])[As]\nAs (4h) [Ge][As]([As])[As]\nAs (4h) [Ge][As]([Ge])[Ge]", "cif_p1": "data_GeAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 10.66\n_cell_length_c 15.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeAs2\n_chemical_formula_sum 'Ge8 As16'\n_cell_volume 624.73\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.58 0.85 1.0\n Ge Ge1 1 0.0 0.42 0.15 1.0\n Ge Ge2 1 0.0 0.08 0.65 1.0\n Ge Ge3 1 0.0 0.92 0.35 1.0\n Ge Ge4 1 0.5 0.79 0.73 1.0\n Ge Ge5 1 0.5 0.21 0.27 1.0\n Ge Ge6 1 0.5 0.29 0.77 1.0\n Ge Ge7 1 0.5 0.71 0.23 1.0\n As As8 1 0.0 0.65 0.7 1.0\n As As9 1 0.0 0.35 0.3 1.0\n As As10 1 0.0 0.15 0.8 1.0\n As As11 1 0.0 0.85 0.2 1.0\n As As12 1 0.0 0.76 0.95 1.0\n As As13 1 0.0 0.24 0.05 1.0\n As As14 1 0.0 0.26 0.55 1.0\n As As15 1 0.0 0.74 0.45 1.0\n As As16 1 0.5 0.88 0.88 1.0\n As As17 1 0.5 0.12 0.12 1.0\n As As18 1 0.5 0.38 0.62 1.0\n As As19 1 0.5 0.62 0.38 1.0\n As As20 1 0.5 0.94 0.6 1.0\n As As21 1 0.5 0.06 0.4 1.0\n As As22 1 0.5 0.44 0.9 1.0\n As As23 1 0.5 0.56 0.1 1.0\n", "composition": "As16Ge8", "crystal_llm_rep": "3.8 10.7 15.5\n90 90 90\nGe\n0.00 0.58 0.85\nGe\n0.00 0.42 0.15\nGe\n0.00 0.08 0.65\nGe\n0.00 0.92 0.35\nGe\n0.50 0.79 0.73\nGe\n0.50 0.21 0.27\nGe\n0.50 0.29 0.77\nGe\n0.50 0.71 0.23\nAs\n0.00 0.65 0.70\nAs\n0.00 0.35 0.30\nAs\n0.00 0.15 0.80\nAs\n0.00 0.85 0.20\nAs\n0.00 0.76 0.95\nAs\n0.00 0.24 0.05\nAs\n0.00 0.26 0.55\nAs\n0.00 0.74 0.45\nAs\n0.50 0.88 0.88\nAs\n0.50 0.12 0.12\nAs\n0.50 0.38 0.62\nAs\n0.50 0.62 0.38\nAs\n0.50 0.94 0.60\nAs\n0.50 0.06 0.40\nAs\n0.50 0.44 0.90\nAs\n0.50 0.56 0.10", "composition_energy": 7.976000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01205", "zmatrix": "Ti\nTi 1 5.0\nTi 2 2.6 1 59\nTi 1 2.6 2 59 3 180\nTi 2 3.1 3 66 1 79\nTi 2 3.1 4 46 5 -59\nTi 4 3.1 1 114 6 -120\nTi 1 3.1 4 66 6 38\nTi 1 3.1 4 66 2 -41\nTi 2 3.1 5 93 3 -115\nSi 3 2.6 2 61 5 -61\nSi 4 2.6 2 35 6 88\nSi 6 2.6 4 54 7 16\nSi 1 2.6 4 61 8 61\nSi 8 2.6 5 51 2 25\nSi 6 2.6 2 54 10 -16", "atoms_params": {}, "local_env": "P6_3/mcm\nTi (4d) [Ti]12345[Ti]6789[Si]%10%113[Ti]3%128[Si]8%132[Ti]2%14%151[Si]1%164[Ti]49([Si]956[Ti]5%151[Si@@]2([Ti]%10%128%14)[Ti@]%1195)[Si@@]73[Ti@]%13%164\nSi (6g) [Si]123[Ti]456[Ti]7892[Ti]2%10%111[Ti]1%1234[Ti]34%135[Ti]5%1467[Ti]678%11[Si]82[Ti]%1013([Si]9%12456)[Ti]%13%1478\nTi (6g) [Si][Ti]1234[Si]5[Ti@]67[Si@@]82[Ti@]29[Si]1[Ti]142[Si@@]23[Ti@]56[Ti@@]12[Ti@]789", "cif_p1": "data_Ti5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.47\n_cell_length_b 7.47\n_cell_length_c 5.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5Si3\n_chemical_formula_sum 'Ti10 Si6'\n_cell_volume 247.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.33 0.67 0.0 1.0\n Ti Ti7 1 0.67 0.33 0.5 1.0\n Ti Ti8 1 0.67 0.33 0.0 1.0\n Ti Ti9 1 0.33 0.67 0.5 1.0\n Ti Ti10 1 0.25 0.0 0.25 1.0\n Ti Ti11 1 0.25 0.25 0.75 1.0\n Ti Ti12 1 0.0 0.75 0.75 1.0\n Ti Ti13 1 0.0 0.25 0.25 1.0\n Ti Ti14 1 0.75 0.75 0.25 1.0\n Ti Ti15 1 0.75 0.0 0.75 1.0\n Si Si0 1 0.61 0.0 0.25 1.0\n Si Si1 1 0.61 0.61 0.75 1.0\n Si Si2 1 0.0 0.39 0.75 1.0\n Si Si3 1 0.0 0.61 0.25 1.0\n Si Si4 1 0.39 0.39 0.25 1.0\n Si Si5 1 0.39 0.0 0.75 1.0\n", "composition": "Si6Ti10", "crystal_llm_rep": "7.5 7.5 5.1\n90 90 120\nTi\n0.33 0.67 0.00\nTi\n0.67 0.33 0.50\nTi\n0.67 0.33 0.00\nTi\n0.33 0.67 0.50\nTi\n0.25 0.00 0.25\nTi\n0.25 0.25 0.75\nTi\n0.00 0.75 0.75\nTi\n0.00 0.25 0.25\nTi\n0.75 0.75 0.25\nTi\n0.75 0.00 0.75\nSi\n0.61 0.00 0.25\nSi\n0.61 0.61 0.75\nSi\n0.00 0.39 0.75\nSi\n0.00 0.61 0.25\nSi\n0.39 0.39 0.25\nSi\n0.39 0.00 0.75", "composition_energy": 0.9822718446601942, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01224", "zmatrix": "Mg\nMg 1 4.8\nSn 1 4.8 2 60\nSn 3 3.7 2 68 1 154\nSn 3 3.7 2 68 4 100\nSn 1 3.0 3 42 2 97\nSn 1 3.0 6 117 3 -37\nSn 2 3.0 1 37 3 -43\nSn 1 3.0 6 74 7 -62\nSn 5 3.7 4 45 2 -90\nRu 1 2.8 9 58 3 -21\nRu 2 2.8 10 32 8 -35", "atoms_params": {}, "local_env": "I4/mcm\nRu (2a) [Sn][Sn]1[Mg][Ru]231([Sn][Sn]2)[Mg][Sn]3[Sn].[Sn][Sn]\nMg (2c) [Sn]1=[Sn][Ru]234[Mg][Ru]1([Sn]=[Sn]4)([Sn]=[Sn]3)[Sn]=[Sn]2\nSn (8l) [Sn][Mg][Ru@]12[Sn][Sn][Ru@]3([Sn]1)[Sn@]2([Sn])[Mg]3", "cif_p1": "data_MgSn4Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.84\n_cell_length_b 6.84\n_cell_length_c 7.47\n_cell_angle_alpha 117.25\n_cell_angle_beta 117.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSn4Ru\n_chemical_formula_sum 'Mg2 Sn8 Ru2'\n_cell_volume 266.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Sn Sn4 1 0.52 0.71 0.72 1.0\n Sn Sn5 1 0.02 0.52 0.72 1.0\n Sn Sn6 1 0.71 0.21 0.72 1.0\n Sn Sn7 1 0.29 0.79 0.28 1.0\n Sn Sn8 1 0.98 0.48 0.28 1.0\n Sn Sn9 1 0.48 0.29 0.28 1.0\n Sn Sn10 1 0.79 0.98 0.28 1.0\n Sn Sn11 1 0.21 0.02 0.72 1.0\n Ru Ru2 1 0.75 0.75 0.5 1.0\n Ru Ru3 1 0.25 0.25 0.5 1.0\n", "composition": "Mg2Ru2Sn8", "crystal_llm_rep": "6.8 6.8 7.5\n117 117 90\nMg\n0.50 0.50 0.00\nMg\n0.00 0.00 0.00\nSn\n0.52 0.71 0.72\nSn\n0.02 0.52 0.72\nSn\n0.71 0.21 0.72\nSn\n0.29 0.79 0.28\nSn\n0.98 0.48 0.28\nSn\n0.48 0.29 0.28\nSn\n0.79 0.98 0.28\nSn\n0.21 0.02 0.72\nRu\n0.75 0.75 0.50\nRu\n0.25 0.25 0.50", "composition_energy": 4.87, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01226", "zmatrix": "Hf\nHf 1 3.4\nHf 2 5.1 1 72\nHf 3 3.4 1 69 2 -180\nMn 3 3.0 2 65 4 -139\nMn 3 2.9 4 55 1 29\nMn 1 3.0 6 96 4 6\nMn 6 2.8 1 60 2 -50\nSi 6 2.5 4 58 3 -65\nSi 8 2.4 6 56 5 -25\nSi 8 2.5 2 58 1 65\nSi 6 2.4 8 56 7 25", "atoms_params": {}, "local_env": "Pnma\nSi (4c) [Hf]1234[Hf]567[Hf]81[Mn]193[Hf]3%10%114[Mn]425[Hf]2573[Mn]368[Si]1%1042[Mn]9%1153\nHf (4c) [Mn]12[Si@]34[Mn]5[Mn@]63[Si@@]37[Hf]89%104[Si]4%112[Hf]2%121[Mn@]1([Si@@]582)[Hf]4%12([Mn]3%11)[Si@@]%101[Mn@@]679\nMn (4c) [Si]1234[Hf]567[Hf]891[Hf]1%102[Mn]2%114[Mn]4%12%13%14%153[Si]3%166[Hf]658[Si]91%12[Mn]1%10%13[Hf]5%14%166[Hf]7243[Si]%11%1515", "cif_p1": "data_HfMnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 6.5\n_cell_length_c 7.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMnSi\n_chemical_formula_sum 'Hf4 Mn4 Si4'\n_cell_volume 180.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.75 0.53 0.18 1.0\n Hf Hf1 1 0.75 0.03 0.32 1.0\n Hf Hf2 1 0.25 0.47 0.82 1.0\n Hf Hf3 1 0.25 0.97 0.68 1.0\n Mn Mn4 1 0.75 0.14 0.94 1.0\n Mn Mn5 1 0.75 0.64 0.56 1.0\n Mn Mn6 1 0.25 0.86 0.06 1.0\n Mn Mn7 1 0.25 0.36 0.44 1.0\n Si Si8 1 0.75 0.77 0.88 1.0\n Si Si9 1 0.75 0.27 0.62 1.0\n Si Si10 1 0.25 0.23 0.12 1.0\n Si Si11 1 0.25 0.73 0.38 1.0\n", "composition": "Hf4Mn4Si4", "crystal_llm_rep": "3.7 6.5 7.6\n90 90 90\nHf\n0.75 0.53 0.18\nHf\n0.75 0.03 0.32\nHf\n0.25 0.47 0.82\nHf\n0.25 0.97 0.68\nMn\n0.75 0.14 0.94\nMn\n0.75 0.64 0.56\nMn\n0.25 0.86 0.06\nMn\n0.25 0.36 0.44\nSi\n0.75 0.77 0.88\nSi\n0.75 0.27 0.62\nSi\n0.25 0.23 0.12\nSi\n0.25 0.73 0.38", "composition_energy": 0.8815145631067962, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01228", "zmatrix": "Al\nAl 1 3.9\nZn 1 3.9 2 61\nSe 1 2.4 2 36 3 39\nSe 1 2.4 4 107 3 60\nSe 4 3.8 5 61 3 -91\nSe 2 2.4 4 107 1 63", "atoms_params": {}, "local_env": "I-4\nZn (1a) [Se][Zn]([Se])([Se])[Se]\nAl (1b) [Se][Al]([Se])([Se])[Se]\nAl (1d) [Se][Al]([Se])([Se])[Se]\nSe (4g) [Al][Se][Al].[Zn]", "cif_p1": "data_Al2ZnSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.63\n_cell_length_b 5.63\n_cell_length_c 6.79\n_cell_angle_alpha 114.51\n_cell_angle_beta 114.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2ZnSe4\n_chemical_formula_sum 'Al2 Zn1 Se4'\n_cell_volume 174.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.25 0.75 0.5 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.39 0.38 0.26 1.0\n Se Se4 1 0.12 0.61 0.74 1.0\n Se Se5 1 0.62 0.13 0.74 1.0\n Se Se6 1 0.87 0.88 0.26 1.0\n", "composition": "Al2Se4Zn", "crystal_llm_rep": "5.6 5.6 6.8\n114 114 89\nAl\n0.25 0.75 0.50\nAl\n0.50 0.50 0.00\nZn\n0.00 0.00 0.00\nSe\n0.39 0.38 0.26\nSe\n0.12 0.61 0.74\nSe\n0.62 0.13 0.74\nSe\n0.87 0.88 0.26", "composition_energy": 2.2979999999999996, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-01232", "zmatrix": "Li\nLi 1 7.5\nLi 2 4.0 1 25\nLi 1 4.0 3 61 2 -118\nLi 3 2.9 2 45 4 -51\nLi 1 2.9 4 45 3 138\nLi 3 2.6 1 42 4 -52\nLi 2 2.9 3 45 5 -180\nLi 3 2.4 5 54 4 -25\nLi 4 2.4 7 54 9 59\nLi 3 2.4 8 54 1 48\nLi 1 2.4 7 54 11 -44\nMo 7 2.7 3 74 8 -46\nMo 3 2.7 4 50 6 -33\nN 14 1.9 6 91 1 -90\nN 14 1.9 3 53 9 -50\nN 13 1.9 9 1 3 133\nN 13 1.9 2 38 8 -51\nN 14 1.9 12 1 7 -133\nN 13 1.9 17 106 18 -117\nN 13 1.9 7 53 12 50\nN 14 1.9 4 38 6 -51", "atoms_params": {}, "local_env": "P4_2/nmc\nMo (2a) [N][Mo]([N])([N])[N]\nLi (4d) [Li][N]([Li])([Li])[Li].[Li][N][Li].[Li][N].[N]\nLi (8f) [Li]N([Li])[Li].[Li][N][Li].[Li][N].[Li][N]\nN (8g) [Li][Mo][N]([Li])([Li])[Li].[Li][Li]", "cif_p1": "data_Li6MoN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 6.7\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6MoN4\n_chemical_formula_sum 'Li12 Mo2 N8'\n_cell_volume 221.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.04 0.54 1.0\n Li Li1 1 0.75 0.96 0.04 1.0\n Li Li2 1 0.75 0.54 0.46 1.0\n Li Li3 1 0.25 0.46 0.96 1.0\n Li Li4 1 0.75 0.96 0.46 1.0\n Li Li5 1 0.25 0.04 0.96 1.0\n Li Li6 1 0.25 0.46 0.54 1.0\n Li Li7 1 0.75 0.54 0.04 1.0\n Li Li8 1 0.67 0.75 0.75 1.0\n Li Li9 1 0.17 0.75 0.75 1.0\n Li Li10 1 0.83 0.25 0.25 1.0\n Li Li11 1 0.33 0.25 0.25 1.0\n Mo Mo20 1 0.25 0.75 0.25 1.0\n Mo Mo21 1 0.75 0.25 0.75 1.0\n N N12 1 0.95 0.01 0.75 1.0\n N N13 1 0.95 0.49 0.75 1.0\n N N14 1 0.45 0.75 0.49 1.0\n N N15 1 0.45 0.75 0.01 1.0\n N N16 1 0.55 0.25 0.51 1.0\n N N17 1 0.05 0.99 0.25 1.0\n N N18 1 0.05 0.51 0.25 1.0\n N N19 1 0.55 0.25 0.99 1.0\n", "composition": "Li12Mo2N8", "crystal_llm_rep": "4.9 6.7 6.7\n90 90 90\nLi\n0.25 0.04 0.54\nLi\n0.75 0.96 0.04\nLi\n0.75 0.54 0.46\nLi\n0.25 0.46 0.96\nLi\n0.75 0.96 0.46\nLi\n0.25 0.04 0.96\nLi\n0.25 0.46 0.54\nLi\n0.75 0.54 0.04\nLi\n0.67 0.75 0.75\nLi\n0.17 0.75 0.75\nLi\n0.83 0.25 0.25\nLi\n0.33 0.25 0.25\nMo\n0.25 0.75 0.25\nMo\n0.75 0.25 0.75\nN\n0.95 0.01 0.75\nN\n0.95 0.49 0.75\nN\n0.45 0.75 0.49\nN\n0.45 0.75 0.01\nN\n0.55 0.25 0.51\nN\n0.05 0.99 0.25\nN\n0.05 0.51 0.25\nN\n0.55 0.25 0.99", "composition_energy": 0.9639999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01239", "zmatrix": "Rb\nRb 1 5.0\nNi 1 4.3 2 54\nNi 3 3.0 1 70 2 121\nCl 2 3.5 1 47 3 137\nCl 2 3.7 3 90 4 31\nCl 5 3.5 1 59 2 -59\nCl 3 2.4 2 54 1 64\nCl 3 2.4 4 52 8 60\nCl 1 3.7 5 62 8 -71", "atoms_params": {}, "local_env": "P6_3/mmc\nNi (2a) Cl[Ni](Cl)(Cl)(Cl)(Cl)Cl\nRb (2d) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[Ni].[Ni]", "cif_p1": "data_RbNiCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.06\n_cell_length_b 7.06\n_cell_length_c 5.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNiCl3\n_chemical_formula_sum 'Rb2 Ni2 Cl6'\n_cell_volume 256.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb8 1 0.67 0.33 0.25 1.0\n Rb Rb9 1 0.33 0.67 0.75 1.0\n Ni Ni6 1 0.0 0.0 0.5 1.0\n Ni Ni7 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.84 0.69 0.75 1.0\n Cl Cl1 1 0.16 0.84 0.25 1.0\n Cl Cl2 1 0.69 0.84 0.25 1.0\n Cl Cl3 1 0.31 0.16 0.75 1.0\n Cl Cl4 1 0.16 0.31 0.25 1.0\n Cl Cl5 1 0.84 0.16 0.75 1.0\n", "composition": "Cl6Ni2Rb2", "crystal_llm_rep": "7.1 7.1 5.9\n90 90 119\nRb\n0.67 0.33 0.25\nRb\n0.33 0.67 0.75\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00\nCl\n0.84 0.69 0.75\nCl\n0.16 0.84 0.25\nCl\n0.69 0.84 0.25\nCl\n0.31 0.16 0.75\nCl\n0.16 0.31 0.25\nCl\n0.84 0.16 0.75", "composition_energy": 1.4720000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01240", "zmatrix": "K\nK 1 7.3\nCa 2 4.1 1 28\nCa 3 3.8 2 62 1 0\nBi 3 3.2 4 54 2 79\nBi 3 3.2 4 54 1 79", "atoms_params": {}, "local_env": "P4/nmm\nCa (2b) [Ca]1[Bi][Ca][Bi]2[Ca][Bi]([Ca][Bi]1)[Ca]2.[K].[K].[K].[K]\nBi (2c) [Ca][Ca][Bi]1[Ca][Ca]1.[K].[K].[K].[K].[K]\nK (2c) [K][Bi]1[Ca][Bi]([K])[Ca][Bi]([Ca][Bi]([Ca]1)[K])[K].[K][Bi]", "cif_p1": "data_KCaBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 8.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCaBi\n_chemical_formula_sum 'K2 Ca2 Bi2'\n_cell_volume 251.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.25 0.86 1.0\n K K1 1 0.75 0.75 0.14 1.0\n Ca Ca2 1 0.25 0.75 0.5 1.0\n Ca Ca3 1 0.75 0.25 0.5 1.0\n Bi Bi4 1 0.25 0.25 0.29 1.0\n Bi Bi5 1 0.75 0.75 0.71 1.0\n", "composition": "Bi2Ca2K2", "crystal_llm_rep": "5.4 5.4 8.5\n90 90 90\nK\n0.25 0.25 0.86\nK\n0.75 0.75 0.14\nCa\n0.25 0.75 0.50\nCa\n0.75 0.25 0.50\nBi\n0.25 0.25 0.29\nBi\n0.75 0.75 0.71", "composition_energy": 1.582, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01247", "zmatrix": "Pr\nPr 1 8.4\nPr 2 4.0 1 78\nPr 1 4.0 2 78 3 180\nRu 2 2.7 3 48 1 -154\nI 3 3.5 5 94 2 90\nI 1 3.6 6 25 3 -98\nI 2 3.6 4 36 5 180\nI 1 3.3 4 53 7 7\nI 2 3.3 3 53 9 29", "atoms_params": {}, "local_env": "C2/m\nRu (1b) [Pr][Ru]([Pr])([Pr])([Pr])([Pr])[Pr]\nI (1d) I[Pr]([Pr](I)(I)I)(I)I.I[Pr]([Pr](I)(I)I)I\nI (2i) I[Pr]1(I)[Pr]([Pr]1(I)I)(I)(I)I.[I].[I]\nI (2i) I[Pr]1[Pr]([Pr]1(I)I)(I)I.I[Pr]I.[I]\nPr (2i) [Ru][Pr](I)(I)(I)(I)I\nPr (2i) [Ru][Pr](I)(I)(I)(I)[Ru]", "cif_p1": "data_Pr4RuI5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 9.4\n_cell_length_c 10.14\n_cell_angle_alpha 103.5\n_cell_angle_beta 102.32\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr4RuI5\n_chemical_formula_sum 'Pr4 Ru1 I5'\n_cell_volume 390.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr6 1 0.36 0.93 0.72 1.0\n Pr Pr7 1 0.64 0.07 0.28 1.0\n Pr Pr8 1 0.0 0.21 0.0 1.0\n Pr Pr9 1 1.0 0.79 1.0 1.0\n Ru Ru0 1 0.5 0.0 0.0 1.0\n I I1 1 0.5 0.5 0.0 1.0\n I I2 1 0.17 0.83 0.34 1.0\n I I3 1 0.83 0.17 0.66 1.0\n I I4 1 0.83 0.66 0.66 1.0\n I I5 1 0.17 0.34 0.34 1.0\n", "composition": "I5Pr4Ru", "crystal_llm_rep": "4.3 9.4 10.1\n103 102 90\nPr\n0.36 0.93 0.72\nPr\n0.64 0.07 0.28\nPr\n0.00 0.21 0.00\nPr\n1.00 0.79 1.00\nRu\n0.50 0.00 0.00\nI\n0.50 0.50 0.00\nI\n0.17 0.83 0.34\nI\n0.83 0.17 0.66\nI\n0.83 0.66 0.66\nI\n0.17 0.34 0.34", "composition_energy": 1.791, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01254", "zmatrix": "Li\nLi 1 2.9\nAg 1 4.1 2 134\nAg 3 4.2 1 78 2 -39\nAg 3 2.9 1 46 4 39\nAg 5 3.3 4 62 1 -30\nAg 6 2.9 3 34 5 -180\nAg 4 2.9 3 46 7 -90\nO 5 2.2 4 79 6 -107\nO 8 2.2 4 48 3 -75\nO 1 2.1 5 47 3 -17\nO 2 2.1 1 46 5 -80", "atoms_params": {}, "local_env": "Ibam\nLi (2b) [Li][O].[O].[O].[O]\nAg (2c) [O][Ag]([Ag])([Ag])[O]\nAg (4e) [Ag][Ag]12([Ag])([Ag]O2)[Ag]O1\nO (4j) [Ag]1[Ag][Ag]1.[Li]O[Li]", "cif_p1": "data_LiAg3O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 6.07\n_cell_length_c 6.55\n_cell_angle_alpha 117.61\n_cell_angle_beta 116.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAg3O2\n_chemical_formula_sum 'Li2 Ag6 O4'\n_cell_volume 176.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.5 0.0 1.0\n Li Li1 1 0.75 0.5 0.0 1.0\n Ag Ag6 1 0.0 0.5 0.5 1.0\n Ag Ag7 1 0.5 0.0 0.5 1.0\n Ag Ag8 1 0.5 0.5 0.5 1.0\n Ag Ag9 1 0.5 0.0 0.0 1.0\n Ag Ag10 1 0.0 0.0 0.0 1.0\n Ag Ag11 1 0.0 0.0 0.5 1.0\n O O2 1 0.9 0.59 0.81 1.0\n O O3 1 0.4 0.22 0.81 1.0\n O O4 1 0.1 0.41 0.19 1.0\n O O5 1 0.6 0.78 0.19 1.0\n", "composition": "Ag6Li2O4", "crystal_llm_rep": "5.8 6.1 6.6\n117 116 89\nLi\n0.25 0.50 0.00\nLi\n0.75 0.50 0.00\nAg\n0.00 0.50 0.50\nAg\n0.50 0.00 0.50\nAg\n0.50 0.50 0.50\nAg\n0.50 0.00 0.00\nAg\n0.00 0.00 0.00\nAg\n0.00 0.00 0.50\nO\n0.90 0.59 0.81\nO\n0.40 0.22 0.81\nO\n0.10 0.41 0.19\nO\n0.60 0.78 0.19", "composition_energy": 0.506, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-01255", "zmatrix": "Th\nGe 1 3.2\nGe 1 4.0 2 67\nRh 3 2.5 2 37 1 90\nRh 2 2.5 3 37 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nTh (1a) [Ge]12[Rh@]34[Rh@@]51[Rh@]16[Rh@@]73[Ge@]34[Th]489%10[Ge@]%112[Rh@]2%12[Rh@]%13%11[Ge@@]39[Rh@@]3%13[Rh@@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nRh (2d) [Th]1[Rh]2[Ge@@]34[Rh]5678[Rh]9%101[Ge@@]25[Th][Ge@]8([Rh]3)[Rh@@]7([Th]9)[Ge@@]6%10[Th]4\nGe (2e) [Ge]123[Rh]456[Rh]781[Rh]192[Rh]234[Th]345[Th]567[Th]681[Th]923[Ge]456", "cif_p1": "data_Th(GeRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.01\n_cell_angle_alpha 110.49\n_cell_angle_beta 110.49\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(GeRh)2\n_chemical_formula_sum 'Th1 Ge2 Rh2'\n_cell_volume 92.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Ge Ge0 1 0.62 0.62 0.24 1.0\n Ge Ge1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.75 0.25 0.5 1.0\n Rh Rh3 1 0.25 0.75 0.5 1.0\n", "composition": "Ge2Rh2Th", "crystal_llm_rep": "4.2 4.2 6.0\n110 110 90\nTh\n0.00 0.00 0.00\nGe\n0.62 0.62 0.24\nGe\n0.38 0.38 0.76\nRh\n0.75 0.25 0.50\nRh\n0.25 0.75 0.50", "composition_energy": 0.8900000000000001, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01270", "zmatrix": "Ag\nAg 1 5.5\nAg 2 6.6 1 91\nAg 3 3.1 2 62 1 -74\nAg 4 3.2 2 25 3 1\nAg 5 3.2 3 58 4 -77\nAg 2 5.3 5 82 6 -68\nAg 6 3.3 1 64 7 -66\nBi 3 3.6 5 68 4 -141\nBi 1 3.6 7 23 2 -56\nBi 6 3.6 10 60 8 76\nBi 7 3.6 2 51 10 107\nO 5 2.2 2 62 4 -4\nO 6 2.2 11 39 8 75\nO 10 2.2 1 36 8 59\nO 10 2.2 7 36 12 7\nO 4 2.1 6 43 3 -112\nO 3 2.1 9 34 5 -36\nO 2 2.1 10 34 13 -68\nO 8 2.1 10 34 11 -37\nO 10 2.2 5 34 11 -34\nO 12 2.4 16 89 19 -51\nO 15 3.3 20 71 16 87\nO 10 2.2 6 34 19 -52", "atoms_params": {}, "local_env": "Pnn2\nBi (2a) [O][Bi]([O])[O].[O].[O].[O]\nBi (2b) [O][Bi]([O])[O].[O].[O].[O]\nO (4c) [Ag]O[Bi]O[Bi].[Ag]\nO (4c) [Ag]O[Bi]O[Bi].[Ag]\nO (4c) [Ag][Ag]O[Bi].[Bi]\nAg (4c) [O][Ag]([O])[O]\nAg (4c) [O][Ag][O].[O]", "cif_p1": "data_Ag2BiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 6.35\n_cell_length_c 9.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2BiO3\n_chemical_formula_sum 'Ag8 Bi4 O12'\n_cell_volume 382.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag12 1 0.97 0.75 0.25 1.0\n Ag Ag13 1 0.75 0.0 0.5 1.0\n Ag Ag14 1 0.25 0.5 1.0 1.0\n Ag Ag15 1 0.75 0.5 1.0 1.0\n Ag Ag16 1 0.53 0.25 0.75 1.0\n Ag Ag17 1 0.47 0.75 0.75 1.0\n Ag Ag18 1 0.03 0.25 0.25 1.0\n Ag Ag19 1 0.25 1.0 0.5 1.0\n Bi Bi20 1 0.0 0.0 0.9 1.0\n Bi Bi21 1 0.5 0.5 0.4 1.0\n Bi Bi22 1 0.0 0.5 0.6 1.0\n Bi Bi23 1 0.5 0.0 0.1 1.0\n O O0 1 0.89 0.22 0.74 1.0\n O O1 1 0.11 0.78 0.74 1.0\n O O2 1 0.61 0.72 0.24 1.0\n O O3 1 0.39 0.28 0.24 1.0\n O O4 1 0.69 0.82 0.93 1.0\n O O5 1 0.31 0.18 0.93 1.0\n O O6 1 0.81 0.32 0.43 1.0\n O O7 1 0.19 0.68 0.43 1.0\n O O8 1 0.32 0.32 0.56 1.0\n O O9 1 0.82 0.18 0.06 1.0\n O O10 1 0.18 0.82 0.06 1.0\n O O11 1 0.68 0.68 0.56 1.0\n", "composition": "Ag8Bi4O12", "crystal_llm_rep": "6.2 6.3 9.8\n90 90 90\nAg\n0.97 0.75 0.25\nAg\n0.75 0.00 0.50\nAg\n0.25 0.50 1.00\nAg\n0.75 0.50 1.00\nAg\n0.53 0.25 0.75\nAg\n0.47 0.75 0.75\nAg\n0.03 0.25 0.25\nAg\n0.25 1.00 0.50\nBi\n0.00 0.00 0.90\nBi\n0.50 0.50 0.40\nBi\n0.00 0.50 0.60\nBi\n0.50 0.00 0.10\nO\n0.89 0.22 0.74\nO\n0.11 0.78 0.74\nO\n0.61 0.72 0.24\nO\n0.39 0.28 0.24\nO\n0.69 0.82 0.93\nO\n0.31 0.18 0.93\nO\n0.81 0.32 0.43\nO\n0.19 0.68 0.43\nO\n0.32 0.32 0.56\nO\n0.82 0.18 0.06\nO\n0.18 0.82 0.06\nO\n0.68 0.68 0.56", "composition_energy": 3.080000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01274", "zmatrix": "As\nAs 1 4.1\nPd 1 2.5 2 100\nPd 2 2.5 1 37 3 110\nPd 1 4.4 4 80 2 64\nPd 2 2.5 4 78 3 66\nPd 1 2.5 3 70 4 61\nPd 2 2.5 1 37 4 -149\nPb 4 2.8 2 95 6 -97\nPb 3 2.8 8 70 1 -112\nPb 7 2.8 4 70 9 -37\nPb 8 2.8 10 74 2 21", "atoms_params": {}, "local_env": "Cmc2_1\nAs (2a) [Pb]1[Pd]2[Pd]3[Pb][Pd]1[Pd@@]14[Pd@@]52[Pd@@]31[As]45\nPd (2a) [Pd]1[Pb][Pd]234([Pb]1)[As][Pd]1[Pb]3[Pd]3[As]2[Pd]3[Pb]41\nPb (4b) [Pb][Pd]1[Pd][Pb][Pd@@]23[Pb@]41[Pd]([Pd]24)[As][Pd]3\nPd (4b) [Pd][Pb][Pd]123([Pb])[Pb]4[Pd]([As]1[Pd@@]13[As]2[Pd]41)[Pb]", "cif_p1": "data_AsPd3Pb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.9\n_cell_length_b 6.99\n_cell_length_c 6.99\n_cell_angle_alpha 120.42\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPd3Pb2\n_chemical_formula_sum 'As2 Pd6 Pb4'\n_cell_volume 248.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.7 0.71 0.71 1.0\n As As1 1 0.2 0.29 0.29 1.0\n Pd Pd2 1 1.0 0.66 0.42 1.0\n Pd Pd3 1 0.5 0.34 0.58 1.0\n Pd Pd4 1 0.02 0.95 0.95 1.0\n Pd Pd5 1 0.52 0.05 0.05 1.0\n Pd Pd6 1 1.0 0.42 0.66 1.0\n Pd Pd7 1 0.5 0.58 0.34 1.0\n Pb Pb8 1 0.31 0.02 0.66 1.0\n Pb Pb9 1 0.81 0.98 0.34 1.0\n Pb Pb10 1 0.81 0.34 0.98 1.0\n Pb Pb11 1 0.31 0.66 0.02 1.0\n", "composition": "As2Pb4Pd6", "crystal_llm_rep": "5.9 7.0 7.0\n120 90 90\nAs\n0.70 0.71 0.71\nAs\n0.20 0.29 0.29\nPd\n1.00 0.66 0.42\nPd\n0.50 0.34 0.58\nPd\n0.02 0.95 0.95\nPd\n0.52 0.05 0.05\nPd\n1.00 0.42 0.66\nPd\n0.50 0.58 0.34\nPb\n0.31 0.02 0.66\nPb\n0.81 0.98 0.34\nPb\n0.81 0.34 0.98\nPb\n0.31 0.66 0.02", "composition_energy": 3.5580000000000007, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-01296", "zmatrix": "Ga\nGa 1 6.0\nGa 1 3.2 2 30\nGa 2 3.2 3 64 1 109\nTe 4 2.6 3 84 2 -157\nTe 3 2.6 5 77 2 92\nS 1 2.4 3 47 6 81\nS 2 2.4 4 47 5 -81\nS 3 2.3 4 40 2 -54\nS 7 3.8 5 64 1 -140", "atoms_params": {}, "local_env": "I4_1md\nTe (2a) [Ga][Te][Ga]\nS (4b) [Ga][S]([Ga])[Ga]\nGa (4b) [S][Ga]([S])[S].[Te]", "cif_p1": "data_Ga2TeS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.22\n_cell_length_b 7.22\n_cell_length_c 7.26\n_cell_angle_alpha 119.79\n_cell_angle_beta 119.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2TeS2\n_chemical_formula_sum 'Ga4 Te2 S4'\n_cell_volume 269.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga4 1 0.88 0.16 0.32 1.0\n Ga Ga5 1 0.41 0.19 0.82 1.0\n Ga Ga6 1 0.44 0.16 0.32 1.0\n Ga Ga7 1 0.41 0.63 0.82 1.0\n Te Te8 1 0.25 0.75 0.51 1.0\n Te Te9 1 0.0 0.0 0.01 1.0\n S S0 1 0.63 0.37 0.27 1.0\n S S1 1 0.14 0.38 0.77 1.0\n S S2 1 0.62 0.38 0.77 1.0\n S S3 1 0.63 0.89 0.27 1.0\n", "composition": "Ga4S4Te2", "crystal_llm_rep": "7.2 7.2 7.3\n119 119 89\nGa\n0.88 0.16 0.32\nGa\n0.41 0.19 0.82\nGa\n0.44 0.16 0.32\nGa\n0.41 0.63 0.82\nTe\n0.25 0.75 0.51\nTe\n0.00 0.00 0.01\nS\n0.63 0.37 0.27\nS\n0.14 0.38 0.77\nS\n0.62 0.38 0.77\nS\n0.63 0.89 0.27", "composition_energy": 3.552, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01305", "zmatrix": "Ta\nTa 1 3.4\nAs 2 2.6 1 50\nAs 2 2.6 3 81 1 -96", "atoms_params": {}, "local_env": "I4_1md\nTa (2a) [As][Ta]([As])([As])([As])([As])[As]\nAs (2a) [Ta]12[Ta]3[Ta@@]45[Ta]1[Ta@@]12[Ta@@]34[As]51", "cif_p1": "data_TaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 6.36\n_cell_angle_alpha 105.83\n_cell_angle_beta 105.83\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAs\n_chemical_formula_sum 'Ta2 As2'\n_cell_volume 70.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta2 1 1.0 1.0 1.0 1.0\n Ta Ta3 1 0.75 0.25 0.5 1.0\n As As0 1 0.42 0.42 0.84 1.0\n As As1 1 0.17 0.67 0.34 1.0\n", "composition": "As2Ta2", "crystal_llm_rep": "3.5 3.5 6.4\n105 105 90\nTa\n1.00 1.00 1.00\nTa\n0.75 0.25 0.50\nAs\n0.42 0.42 0.84\nAs\n0.17 0.67 0.34", "composition_energy": 0.78, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-01307", "zmatrix": "Ba\nNb 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nNb (1b) [O][Nb]([O])([O])([O])([O])[O]\nO (3c) [Nb]O[Nb]", "cif_p1": "data_BaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNbO3\n_chemical_formula_sum 'Ba1 Nb1 O3'\n_cell_volume 71.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Nb Nb3 1 0.5 0.5 0.5 1.0\n O O0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.5 0.0 1.0\n O O2 1 0.0 0.5 0.5 1.0\n", "composition": "BaNbO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nNb\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.603, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01308", "zmatrix": "Mn\nMn 1 4.9\nMn 1 4.1 2 55\nMn 2 4.1 1 55 3 180\nNb 3 2.8 1 43 2 41\nNb 4 2.8 2 43 1 -41\nNb 2 2.8 3 42 5 117\nNb 1 2.8 4 42 6 -117\nP 4 2.3 2 29 6 -112\nP 3 2.3 1 29 5 112\nP 1 2.3 4 26 8 -123\nP 2 2.3 3 26 7 123", "atoms_params": {}, "local_env": "Pnma\nMn (4c) P1234[Nb]567[Nb]891[Nb]1%102[Mn]2%114[Mn]4%12%13%14%153P3%166[Nb]658P91%12[Mn]1%10%13[Nb]5%14%166[Nb]7243P%11%1515\nP (4c) [Mn@]123[Mn@]45[Nb]6783[Nb]39%102[Mn@]21[Nb@]14[Nb]4%1156[Nb]5321P794[Mn]8%10%115\nNb (4c) [Mn]12[P@@]34[Mn]5[Mn@]63[P@]37[Nb]89%104P4%112[Nb]2%121[Mn@@]1([P@]582)[Nb]4%12([Mn]3%11)[P@]%101[Mn@]679", "cif_p1": "data_MnNbP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 6.19\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNbP\n_chemical_formula_sum 'Mn4 Nb4 P4'\n_cell_volume 159.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.75 0.86 0.44 1.0\n Mn Mn5 1 0.25 0.14 0.56 1.0\n Mn Mn6 1 0.75 0.36 0.06 1.0\n Mn Mn7 1 0.25 0.64 0.94 1.0\n Nb Nb8 1 0.25 0.53 0.33 1.0\n Nb Nb9 1 0.75 0.47 0.67 1.0\n Nb Nb10 1 0.25 0.03 0.17 1.0\n Nb Nb11 1 0.75 0.97 0.83 1.0\n P P0 1 0.25 0.27 0.87 1.0\n P P1 1 0.75 0.73 0.13 1.0\n P P2 1 0.25 0.77 0.63 1.0\n P P3 1 0.75 0.23 0.37 1.0\n", "composition": "Mn4Nb4P4", "crystal_llm_rep": "3.6 6.2 7.2\n90 90 90\nMn\n0.75 0.86 0.44\nMn\n0.25 0.14 0.56\nMn\n0.75 0.36 0.06\nMn\n0.25 0.64 0.94\nNb\n0.25 0.53 0.33\nNb\n0.75 0.47 0.67\nNb\n0.25 0.03 0.17\nNb\n0.75 0.97 0.83\nP\n0.25 0.27 0.87\nP\n0.75 0.73 0.13\nP\n0.25 0.77 0.63\nP\n0.75 0.23 0.37", "composition_energy": 1.5079999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01312", "zmatrix": "Cs\nCs 1 5.5\nCs 1 5.2 2 58\nCs 2 5.2 1 58 3 -180\nCl 2 4.0 4 57 1 -118\nCl 1 4.0 3 57 2 118\nCl 2 4.0 4 50 1 59\nCl 1 4.0 3 50 2 -59\nO 7 1.5 1 64 6 36\nO 7 1.5 9 110 4 53\nO 5 1.5 8 78 2 -159\nO 8 1.5 3 61 1 127\nO 5 1.5 11 109 4 -27\nO 2 3.3 13 62 4 51\nO 5 1.5 11 109 13 -119\nO 6 1.5 1 49 9 -96\nO 1 3.3 12 49 3 64\nO 8 1.5 12 109 3 2\nO 6 1.5 16 109 9 -62\nO 8 1.5 18 109 12 -119\nO 7 1.5 10 109 9 121\nO 6 1.5 16 109 19 119\nO 8 1.5 20 110 18 120\nO 7 1.5 10 109 9 -120", "atoms_params": {}, "local_env": "Pnma\nO (4c) [O]Cl\nO (4c) [O]Cl\nCl (4c) [O]Cl.[O].[O].[O]\nCs (4c) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) [O]Cl", "cif_p1": "data_CsClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.15\n_cell_length_b 8.02\n_cell_length_c 10.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsClO4\n_chemical_formula_sum 'Cs4 Cl4 O16'\n_cell_volume 495.33\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.25 0.34 0.69 1.0\n Cs Cs1 1 0.75 0.66 0.31 1.0\n Cs Cs2 1 0.75 0.84 0.81 1.0\n Cs Cs3 1 0.25 0.16 0.19 1.0\n Cl Cl4 1 0.25 0.7 0.06 1.0\n Cl Cl5 1 0.75 0.3 0.94 1.0\n Cl Cl6 1 0.75 0.2 0.44 1.0\n Cl Cl7 1 0.25 0.8 0.56 1.0\n O O8 1 0.75 0.13 0.58 1.0\n O O9 1 0.56 0.3 0.43 1.0\n O O10 1 0.06 0.8 0.07 1.0\n O O11 1 0.25 0.93 0.66 1.0\n O O12 1 0.25 0.57 0.16 1.0\n O O13 1 0.75 0.37 0.08 1.0\n O O14 1 0.44 0.8 0.07 1.0\n O O15 1 0.56 0.2 0.93 1.0\n O O16 1 0.25 0.63 0.92 1.0\n O O17 1 0.44 0.7 0.57 1.0\n O O18 1 0.94 0.2 0.93 1.0\n O O19 1 0.06 0.7 0.57 1.0\n O O20 1 0.75 0.07 0.34 1.0\n O O21 1 0.75 0.43 0.84 1.0\n O O22 1 0.25 0.87 0.42 1.0\n O O23 1 0.94 0.3 0.43 1.0\n", "composition": "Cl4Cs4O16", "crystal_llm_rep": "6.1 8.0 10.0\n90 90 90\nCs\n0.25 0.34 0.69\nCs\n0.75 0.66 0.31\nCs\n0.75 0.84 0.81\nCs\n0.25 0.16 0.19\nCl\n0.25 0.70 0.06\nCl\n0.75 0.30 0.94\nCl\n0.75 0.20 0.44\nCl\n0.25 0.80 0.56\nO\n0.75 0.13 0.58\nO\n0.56 0.30 0.43\nO\n0.06 0.80 0.07\nO\n0.25 0.93 0.66\nO\n0.25 0.57 0.16\nO\n0.75 0.37 0.08\nO\n0.44 0.80 0.07\nO\n0.56 0.20 0.93\nO\n0.25 0.63 0.92\nO\n0.44 0.70 0.57\nO\n0.94 0.20 0.93\nO\n0.06 0.70 0.57\nO\n0.75 0.07 0.34\nO\n0.75 0.43 0.84\nO\n0.25 0.87 0.42\nO\n0.94 0.30 0.43", "composition_energy": 2.048000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01321", "zmatrix": "Ce\nCe 1 3.7\nSb 1 3.5 2 76\nO 1 2.3 2 37 3 90\nO 2 2.3 1 37 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nSb (1a) O1[Ce@@]23O[Ce]4567[Sb]8[Ce@]93O[Ce]3%10%11%12[Ce]%131([Sb]23)O[Ce@@]([Sb]%10%13)(O5)[Ce]1(O%11)([Sb]4%12)[Sb]6[Ce]78(O9)O1\nO (2d) O1[Ce]O[Ce]2O[Ce](O[Ce]1)O2\nCe (2e) [O][Ce]([O])([O])[O]", "cif_p1": "data_Ce2SbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 7.01\n_cell_angle_alpha 106.55\n_cell_angle_beta 106.55\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2SbO2\n_chemical_formula_sum 'Ce2 Sb1 O2'\n_cell_volume 102.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce3 1 0.66 0.66 0.31 1.0\n Ce Ce4 1 0.34 0.34 0.69 1.0\n Sb Sb2 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n", "composition": "Ce2O2Sb", "crystal_llm_rep": "4.0 4.0 7.0\n106 106 89\nCe\n0.66 0.66 0.31\nCe\n0.34 0.34 0.69\nSb\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50", "composition_energy": 0.595, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01327", "zmatrix": "K\nMg 1 3.5\nH 2 2.0 1 55\nH 2 2.0 1 55 3 120\nH 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nK (1a) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[K]\nMg (1b) [H].[H].[H].[H].[MgH2]\nH (3c) [Mg].[MgH]", "cif_p1": "data_KMgH3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMgH3\n_chemical_formula_sum 'K1 Mg1 H3'\n_cell_volume 65.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.0 0.0 0.0 1.0\n Mg Mg3 1 0.5 0.5 0.5 1.0\n H H0 1 0.5 0.0 0.5 1.0\n H H1 1 0.5 0.5 0.0 1.0\n H H2 1 0.0 0.5 0.5 1.0\n", "composition": "H3KMg", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nK\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nH\n0.50 0.00 0.50\nH\n0.50 0.50 0.00\nH\n0.00 0.50 0.50", "composition_energy": 0.27799999999999997, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01332", "zmatrix": "U\nU 1 5.2\nSb 1 3.3 2 109\nSb 3 3.1 1 62 2 -100\nSb 2 3.1 1 45 3 -151\nSb 1 3.1 3 69 4 -78\nRu 5 2.7 6 34 1 90\nRu 5 2.7 6 34 1 -90", "atoms_params": {}, "local_env": "P4/nmm\nSb (2a) [Sb]1[U@]23[Sb][U@@]4([Sb]2)[Sb]2[U@@]51[Sb][U@@]1([Sb]3[Sb]2[Sb]41)[Sb]5\nRu (2b) [U]1[Ru@@]23[Sb]4[Ru@]56[U]3[Ru]3784[Sb]2[Ru@@]21[Sb]3[Ru@]([U]72)([U]5)[Sb]68\nU (2c) [Sb]1[Ru]234[Ru]561[U]1784[Ru]43([Sb]2)[Ru]67([Sb]51)[Sb]84.[Sb]1[Sb][Sb][Sb]1\nSb (2c) [U]1[Ru@]23[Ru]451[Sb]1[Ru]673[U@@]32[Sb]2[Sb]3[Sb]3[U@]4([Ru]516[U]7)[Sb]23", "cif_p1": "data_USb2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 9.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural USb2Ru\n_chemical_formula_sum 'U2 Sb4 Ru2'\n_cell_volume 176.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.25 0.25 0.27 1.0\n U U1 1 0.75 0.75 0.73 1.0\n Sb Sb4 1 0.75 0.25 0.0 1.0\n Sb Sb5 1 0.25 0.75 0.0 1.0\n Sb Sb6 1 0.25 0.25 0.68 1.0\n Sb Sb7 1 0.75 0.75 0.32 1.0\n Ru Ru2 1 0.75 0.25 0.5 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n", "composition": "Ru2Sb4U2", "crystal_llm_rep": "4.4 4.4 9.2\n90 90 90\nU\n0.25 0.25 0.27\nU\n0.75 0.75 0.73\nSb\n0.75 0.25 0.00\nSb\n0.25 0.75 0.00\nSb\n0.25 0.25 0.68\nSb\n0.75 0.75 0.32\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", "composition_energy": 1.9520000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01333", "zmatrix": "Lu\nSi 1 3.1\nSi 1 3.8 2 69\nPd 3 2.5 2 36 1 90\nPd 2 2.5 3 36 4 180", "atoms_params": {}, "local_env": "I4/mmm\nLu (1a) [Si]12[Pd@]34[Pd@@]52[Si@]26[Lu@@]78[Si@@]91[Pd@]1%10[Pd@]%119[Si@@]97[Si]3[Pd@]34[Pd@@]52[Si@]83[Si]2[Pd@]%10([Si]61)[Pd@]%1192\nPd (2d) [Lu]1234[Lu]567[Si]893[Pd]3%101[Pd]1%11%129[Si]945[Pd@@]42[Si]23%11[Lu]35%10[Pd]681[Si]1%125[Pd@]79[Lu]4231\nSi (2e) [Lu][Si]1234[Pd@]56[Pd@]71[Pd]183[Pd]345[Lu@]46[Si@]52[Lu@]71[Lu]8345", "cif_p1": "data_Lu(SiPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 5.76\n_cell_angle_alpha 110.94\n_cell_angle_beta 110.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(SiPd)2\n_chemical_formula_sum 'Lu1 Si2 Pd2'\n_cell_volume 84.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.23 1.0\n Si Si1 1 0.38 0.38 0.77 1.0\n Pd Pd2 1 0.75 0.25 0.5 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n", "composition": "LuPd2Si2", "crystal_llm_rep": "4.1 4.1 5.8\n110 110 90\nLu\n0.00 0.00 0.00\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", "composition_energy": 0.4077572815533981, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01338", "zmatrix": "Cu\nCu 1 6.4\nCu 2 3.0 1 109\nCu 1 3.0 2 71 3 0\nBi 2 3.3 3 109 1 72\nBi 2 3.3 1 17 4 90\nBi 6 4.1 2 107 1 -180\nBi 1 3.3 4 71 5 -42\nBi 4 3.3 6 73 7 26\nBi 4 3.3 3 17 6 -109\nBi 10 4.1 5 61 8 -72\nBi 3 3.3 2 71 9 42\nO 3 2.0 10 54 2 101\nO 3 2.0 10 40 12 -37\nO 3 2.0 13 90 2 88\nO 3 2.0 12 40 14 150\nO 4 2.0 1 92 8 88\nO 4 2.0 10 40 6 36\nO 4 2.0 9 40 17 -36\nO 4 2.0 8 34 10 51\nO 1 2.0 6 54 19 -67\nO 1 2.0 6 40 8 37\nO 1 2.0 21 90 17 -62\nO 1 2.0 8 40 22 -150\nO 2 2.0 15 67 16 -87\nO 2 2.0 6 40 10 -36\nO 2 2.0 5 40 25 36\nO 2 2.0 12 34 6 -51", "atoms_params": {}, "local_env": "P4/ncc\nO (16g) [Cu]O[Bi].[Bi].[Bi]\nCu (4c) [O][Cu]([O])([O])[O]\nBi (8f) [O][Bi]([O])[O].[O].[O].[O]", "cif_p1": "data_Cu(BiO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.04\n_cell_length_b 8.49\n_cell_length_c 8.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu(BiO2)2\n_chemical_formula_sum 'Cu4 Bi8 O16'\n_cell_volume 435.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu8 1 0.08 0.25 0.25 1.0\n Cu Cu9 1 0.42 0.75 0.75 1.0\n Cu Cu10 1 0.92 0.75 0.75 1.0\n Cu Cu11 1 0.58 0.25 0.25 1.0\n Bi Bi0 1 0.25 0.42 0.92 1.0\n Bi Bi1 1 0.25 0.58 0.42 1.0\n Bi Bi2 1 0.25 0.92 0.08 1.0\n Bi Bi3 1 0.25 0.08 0.58 1.0\n Bi Bi4 1 0.75 0.58 0.08 1.0\n Bi Bi5 1 0.75 0.42 0.58 1.0\n Bi Bi6 1 0.75 0.08 0.92 1.0\n Bi Bi7 1 0.75 0.92 0.42 1.0\n O O12 1 0.91 0.54 0.85 1.0\n O O13 1 0.91 0.65 0.54 1.0\n O O14 1 0.91 0.85 0.96 1.0\n O O15 1 0.91 0.96 0.65 1.0\n O O16 1 0.59 0.04 0.15 1.0\n O O17 1 0.59 0.46 0.35 1.0\n O O18 1 0.59 0.35 0.04 1.0\n O O19 1 0.59 0.15 0.46 1.0\n O O20 1 0.09 0.46 0.15 1.0\n O O21 1 0.09 0.35 0.46 1.0\n O O22 1 0.09 0.15 0.04 1.0\n O O23 1 0.09 0.04 0.35 1.0\n O O24 1 0.41 0.96 0.85 1.0\n O O25 1 0.41 0.54 0.65 1.0\n O O26 1 0.41 0.65 0.96 1.0\n O O27 1 0.41 0.85 0.54 1.0\n", "composition": "Bi8Cu4O16", "crystal_llm_rep": "6.0 8.5 8.5\n90 90 90\nCu\n0.08 0.25 0.25\nCu\n0.42 0.75 0.75\nCu\n0.92 0.75 0.75\nCu\n0.58 0.25 0.25\nBi\n0.25 0.42 0.92\nBi\n0.25 0.58 0.42\nBi\n0.25 0.92 0.08\nBi\n0.25 0.08 0.58\nBi\n0.75 0.58 0.08\nBi\n0.75 0.42 0.58\nBi\n0.75 0.08 0.92\nBi\n0.75 0.92 0.42\nO\n0.91 0.54 0.85\nO\n0.91 0.65 0.54\nO\n0.91 0.85 0.96\nO\n0.91 0.96 0.65\nO\n0.59 0.04 0.15\nO\n0.59 0.46 0.35\nO\n0.59 0.35 0.04\nO\n0.59 0.15 0.46\nO\n0.09 0.46 0.15\nO\n0.09 0.35 0.46\nO\n0.09 0.15 0.04\nO\n0.09 0.04 0.35\nO\n0.41 0.96 0.85\nO\n0.41 0.54 0.65\nO\n0.41 0.65 0.96\nO\n0.41 0.85 0.54", "composition_energy": 5.1239999999999934, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01339", "zmatrix": "Dy\nDy 1 3.8\nAl 1 3.2 2 60\nAl 2 3.0 1 103 3 137\nAl 4 3.1 2 63 1 43\nSi 5 2.6 2 59 1 62\nSi 3 2.6 1 59 2 -62", "atoms_params": {}, "local_env": "C2/m\nAl (1a) [Al@@]123[Al@]45[Dy]6783[Dy]39%102[Al@@]21[Si]1%115[Dy]5%12%134[Dy]4%1421[Al@]13[Si]7%10([Al]69%1154)[Al@]8%12[Al@]%13%141\nSi (2i) [Al]12[Dy]345[Dy]671[Si]185[Si]59%102[Al@@]23[Dy]341[Dy]1685[Al@@]79[Dy]%10231\nAl (2i) [Al]1[Dy]234[Dy]561[Al]1784[Al]2[Dy@]2([Al]57)[Al]4[Si@]31[Dy@]14[Si@]68[Al]21\nDy (2i) [Al][Si@]12[Al][Si@]34[Dy]52([Si]1[Al][Si]45)([Al]3)[Si]1[Al][Al][Al]1", "cif_p1": "data_Dy2Al3Si2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 5.48\n_cell_length_c 6.62\n_cell_angle_alpha 100.18\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.69\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy2Al3Si2\n_chemical_formula_sum 'Dy2 Al3 Si2'\n_cell_volume 133.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy5 1 0.38 0.76 0.68 1.0\n Dy Dy6 1 0.62 0.24 0.32 1.0\n Al Al0 1 0.69 0.39 0.87 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n Al Al2 1 0.31 0.61 0.13 1.0\n Si Si3 1 0.91 0.81 0.36 1.0\n Si Si4 1 0.09 0.19 0.64 1.0\n", "composition": "Al3Dy2Si2", "crystal_llm_rep": "4.0 5.5 6.6\n100 90 111\nDy\n0.38 0.76 0.68\nDy\n0.62 0.24 0.32\nAl\n0.69 0.39 0.87\nAl\n0.00 0.00 0.00\nAl\n0.31 0.61 0.13\nSi\n0.91 0.81 0.36\nSi\n0.09 0.19 0.64", "composition_energy": 1.799757281553398, "geometry_energy": 0.8571428571428571}, {"mbid": "mb-log-gvrh-01356", "zmatrix": "Ba\nBa 1 4.9\nS 1 3.3 2 103\nS 1 3.4 2 43 3 -33\nS 4 3.4 1 64 2 -58\nS 4 2.1 3 68 1 168\nS 5 2.1 1 63 4 92\nS 1 3.4 3 66 7 56", "atoms_params": {}, "local_env": "P-42_1m\nBa (2a) [S]S[Ba]S[S].[S][S].[S][S].[S].[S].[S].[S]\nS (2c) [S]S[S]\nS (4e) [S][S]", "cif_p1": "data_BaS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 6.98\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaS3\n_chemical_formula_sum 'Ba2 S6'\n_cell_volume 206.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.0 0.5 0.5 1.0\n Ba Ba7 1 0.0 0.0 0.0 1.0\n S S0 1 0.47 0.82 0.32 1.0\n S S1 1 0.53 0.32 0.18 1.0\n S S2 1 0.21 0.0 0.5 1.0\n S S3 1 0.79 0.5 0.0 1.0\n S S4 1 0.47 0.18 0.68 1.0\n S S5 1 0.53 0.68 0.82 1.0\n", "composition": "Ba2S6", "crystal_llm_rep": "4.2 7.0 7.0\n90 90 90\nBa\n0.00 0.50 0.50\nBa\n0.00 0.00 0.00\nS\n0.47 0.82 0.32\nS\n0.53 0.32 0.18\nS\n0.21 0.00 0.50\nS\n0.79 0.50 0.00\nS\n0.47 0.18 0.68\nS\n0.53 0.68 0.82", "composition_energy": 2.372, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01366", "zmatrix": "Cs\nCs 1 11.2\nCs 1 6.1 2 64\nCs 2 6.1 1 64 3 -180\nSn 1 5.0 4 18 2 50\nSn 5 4.7 2 47 3 -24\nSn 2 5.5 4 57 5 -121\nSn 1 5.5 3 57 6 121\nI 4 4.3 5 94 7 -139\nI 3 4.3 6 94 8 139\nI 5 3.3 6 47 4 4\nI 6 3.3 5 47 3 -4\nI 8 3.0 1 45 3 -48\nI 7 3.0 2 45 4 48\nI 6 3.0 3 45 10 27\nI 5 3.0 4 45 9 -27\nI 5 3.2 1 53 11 47\nI 6 3.2 2 53 12 -47\nI 7 3.2 4 47 14 166\nI 8 3.2 3 47 13 -166", "atoms_params": {}, "local_env": "Pnma\nI (4c) I[Cs].I[Cs].[Sn].[Sn].[I].[Cs]\nI (4c) I[Cs].I[Cs].[Sn].[Sn].[Sn].[I]\nCs (4c) I[Cs].[I].[I].[I].[I].[I].[I].[I].[I]\nI (4c) [Sn]I.[Cs][Cs].[Cs][Cs]\nSn (4c) [Sn]I.[I].[I].[I].[I].[I]", "cif_p1": "data_CsSnI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 10.77\n_cell_length_c 18.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSnI3\n_chemical_formula_sum 'Cs4 Sn4 I12'\n_cell_volume 944.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs16 1 0.25 0.08 0.67 1.0\n Cs Cs17 1 0.75 0.92 0.33 1.0\n Cs Cs18 1 0.25 0.58 0.83 1.0\n Cs Cs19 1 0.75 0.42 0.17 1.0\n Sn Sn0 1 0.25 0.34 0.44 1.0\n Sn Sn1 1 0.75 0.66 0.56 1.0\n Sn Sn2 1 0.25 0.84 0.06 1.0\n Sn Sn3 1 0.75 0.16 0.94 1.0\n I I4 1 0.75 0.03 0.11 1.0\n I I5 1 0.25 0.97 0.89 1.0\n I I6 1 0.75 0.53 0.39 1.0\n I I7 1 0.25 0.47 0.61 1.0\n I I8 1 0.75 0.29 0.79 1.0\n I I9 1 0.25 0.71 0.21 1.0\n I I10 1 0.75 0.79 0.71 1.0\n I I11 1 0.25 0.21 0.29 1.0\n I I12 1 0.75 0.17 0.5 1.0\n I I13 1 0.25 0.83 0.5 1.0\n I I14 1 0.75 0.67 0.0 1.0\n I I15 1 0.25 0.33 1.0 1.0\n", "composition": "Cs4I12Sn4", "crystal_llm_rep": "4.8 10.8 18.1\n90 90 90\nCs\n0.25 0.08 0.67\nCs\n0.75 0.92 0.33\nCs\n0.25 0.58 0.83\nCs\n0.75 0.42 0.17\nSn\n0.25 0.34 0.44\nSn\n0.75 0.66 0.56\nSn\n0.25 0.84 0.06\nSn\n0.75 0.16 0.94\nI\n0.75 0.03 0.11\nI\n0.25 0.97 0.89\nI\n0.75 0.53 0.39\nI\n0.25 0.47 0.61\nI\n0.75 0.29 0.79\nI\n0.25 0.71 0.21\nI\n0.75 0.79 0.71\nI\n0.25 0.21 0.29\nI\n0.75 0.17 0.50\nI\n0.25 0.83 0.50\nI\n0.75 0.67 0.00\nI\n0.25 0.33 1.00", "composition_energy": 6.516000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01380", "zmatrix": "Pt\nPb 1 3.6\nF 2 2.8 1 89\nF 2 2.8 1 89 3 -120\nF 2 2.8 3 60 1 -92\nF 2 2.8 4 60 1 92\nF 2 2.8 3 60 4 5\nF 2 2.8 6 60 5 -5", "atoms_params": {}, "local_env": "R-3m\nPt (1a) F[Pt](F)(F)(F)(F)F\nPb (1b) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Pb]\nF (6h) F[Pt](F)F.[F]", "cif_p1": "data_PtPbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 98.3\n_cell_angle_beta 98.3\n_cell_angle_gamma 98.3\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtPbF6\n_chemical_formula_sum 'Pt1 Pb1 F6'\n_cell_volume 114.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt6 1 0.0 0.0 0.0 1.0\n Pb Pb7 1 0.5 0.5 0.5 1.0\n F F0 1 0.71 0.71 0.06 1.0\n F F1 1 0.71 0.06 0.71 1.0\n F F2 1 0.29 0.94 0.29 1.0\n F F3 1 0.29 0.29 0.94 1.0\n F F4 1 0.94 0.29 0.29 1.0\n F F5 1 0.06 0.71 0.71 1.0\n", "composition": "F6PbPt", "crystal_llm_rep": "4.9 4.9 4.9\n98 98 98\nPt\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nF\n0.71 0.71 0.06\nF\n0.71 0.06 0.71\nF\n0.29 0.94 0.29\nF\n0.29 0.29 0.94\nF\n0.94 0.29 0.29\nF\n0.06 0.71 0.71", "composition_energy": 1.0430000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-01393", "zmatrix": "Zr\nZr 1 3.8\nZr 1 3.6 2 98\nZr 2 3.6 1 98 3 180\nSb 2 3.1 1 93 4 110\nSb 1 3.1 2 93 3 -110\nSb 1 3.0 2 51 4 -29\nSb 2 3.0 1 51 3 29\nPd 7 2.7 5 41 2 -103\nPd 8 2.7 6 41 1 103\nPd 8 2.7 5 31 3 3\nPd 7 2.7 6 31 4 -3", "atoms_params": {}, "local_env": "Pnma\nSb (4c) [Pd]1[Zr@]23[Pd]456[Zr@]71[Pd@@]18[Zr@@]57[Zr@@]58[Pd@@]2([Zr@@]345)[Sb]61\nZr (4c) [Zr]12[Pd]3[Sb]4[Pd]1[Sb]1[Pd]2[Sb]3[Pd@]23[Zr@]51[Sb]1[Pd]4[Zr]2[Pd]1[Sb]35\nPd (4c) [Zr][Zr]123[Zr]4[Sb]3[Pd]3567[Sb]2[Zr]1[Zr@@]15[Sb]6[Zr@]43[Sb]71", "cif_p1": "data_ZrSbPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 6.88\n_cell_length_c 8.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSbPd\n_chemical_formula_sum 'Zr4 Sb4 Pd4'\n_cell_volume 240.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.75 0.48 0.31 1.0\n Zr Zr1 1 0.25 0.52 0.69 1.0\n Zr Zr2 1 0.75 0.98 0.19 1.0\n Zr Zr3 1 0.25 0.02 0.81 1.0\n Sb Sb8 1 0.75 0.73 0.89 1.0\n Sb Sb9 1 0.25 0.27 0.11 1.0\n Sb Sb10 1 0.75 0.23 0.61 1.0\n Sb Sb11 1 0.25 0.77 0.39 1.0\n Pd Pd4 1 0.75 0.34 0.93 1.0\n Pd Pd5 1 0.25 0.66 0.07 1.0\n Pd Pd6 1 0.75 0.84 0.57 1.0\n Pd Pd7 1 0.25 0.16 0.43 1.0\n", "composition": "Pd4Sb4Zr4", "crystal_llm_rep": "4.3 6.9 8.0\n90 90 90\nZr\n0.75 0.48 0.31\nZr\n0.25 0.52 0.69\nZr\n0.75 0.98 0.19\nZr\n0.25 0.02 0.81\nSb\n0.75 0.73 0.89\nSb\n0.25 0.27 0.11\nSb\n0.75 0.23 0.61\nSb\n0.25 0.77 0.39\nPd\n0.75 0.34 0.93\nPd\n0.25 0.66 0.07\nPd\n0.75 0.84 0.57\nPd\n0.25 0.16 0.43", "composition_energy": 2.2640000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01398", "zmatrix": "Sr\nSr 1 5.7\nSr 2 4.2 1 88\nSr 1 4.2 3 56 2 -180\nPb 1 3.6 4 61 2 -90\nPb 3 3.5 2 56 5 -67\nPb 1 3.5 3 0 2 33\nPb 5 4.2 6 45 7 180\nO 7 2.2 1 48 4 80\nO 4 2.8 9 59 7 -129\nO 5 2.2 8 17 6 -23\nO 4 2.5 1 42 9 -98\nO 7 2.2 4 52 3 19\nO 9 3.5 10 74 13 80\nO 6 2.2 2 44 3 57\nO 6 2.2 2 52 15 142\nO 7 2.2 6 17 3 69\nO 7 2.2 2 44 3 -57\nO 7 2.2 2 52 1 -19\nO 5 2.2 7 16 4 -5", "atoms_params": {}, "local_env": "Pnma\nPb (4a) [O][Pb]([O])([O])[O].[O].[O]\nSr (4c) [O][Sr][O].[O].[O].[O].[O].[O].[O]\nO (4c) [Pb]1O[Pb][Sr]1.[Sr]\nO (8d) [Sr][Sr][Pb]1O[Pb][Sr]1", "cif_p1": "data_SrPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 6.11\n_cell_length_c 8.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPbO3\n_chemical_formula_sum 'Sr4 Pb4 O12'\n_cell_volume 307.86\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.49 0.05 0.75 1.0\n Sr Sr1 1 0.99 0.45 0.25 1.0\n Sr Sr2 1 0.51 0.95 0.25 1.0\n Sr Sr3 1 0.01 0.55 0.75 1.0\n Pb Pb4 1 0.0 0.0 0.5 1.0\n Pb Pb5 1 0.5 0.5 0.0 1.0\n Pb Pb6 1 0.5 0.5 0.5 1.0\n Pb Pb7 1 0.0 0.0 0.0 1.0\n O O8 1 0.6 0.46 0.75 1.0\n O O9 1 0.3 0.8 0.95 1.0\n O O10 1 0.1 0.04 0.25 1.0\n O O11 1 0.2 0.3 0.95 1.0\n O O12 1 0.3 0.8 0.55 1.0\n O O13 1 0.9 0.96 0.75 1.0\n O O14 1 0.8 0.7 0.05 1.0\n O O15 1 0.7 0.2 0.05 1.0\n O O16 1 0.4 0.54 0.25 1.0\n O O17 1 0.8 0.7 0.45 1.0\n O O18 1 0.7 0.2 0.45 1.0\n O O19 1 0.2 0.3 0.55 1.0\n", "composition": "O12Pb4Sr4", "crystal_llm_rep": "5.9 6.1 8.5\n90 90 90\nSr\n0.49 0.05 0.75\nSr\n0.99 0.45 0.25\nSr\n0.51 0.95 0.25\nSr\n0.01 0.55 0.75\nPb\n0.00 0.00 0.50\nPb\n0.50 0.50 0.00\nPb\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.60 0.46 0.75\nO\n0.30 0.80 0.95\nO\n0.10 0.04 0.25\nO\n0.20 0.30 0.95\nO\n0.30 0.80 0.55\nO\n0.90 0.96 0.75\nO\n0.80 0.70 0.05\nO\n0.70 0.20 0.05\nO\n0.40 0.54 0.25\nO\n0.80 0.70 0.45\nO\n0.70 0.20 0.45\nO\n0.20 0.30 0.55", "composition_energy": 4.3119999999999985, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01405", "zmatrix": "Sm\nSm 1 8.9\nSm 2 3.8 1 24\nSm 3 3.6 1 41 2 0\nGe 4 3.0 1 58 3 -136\nGe 3 3.0 2 58 4 136\nGe 2 3.0 4 23 3 128\nGe 1 3.0 3 23 4 -128\nRu 7 2.5 4 67 3 -75\nRu 8 2.5 3 67 4 75", "atoms_params": {}, "local_env": "C2/m\nGe (2i) [Ge]123[Sm]456[Sm]781[Sm]192[Sm]234[Ru]346[Ru]657[Ru]581[Sm]923[Ge]465\nRu (2i) [Ge]12[Sm]3[Ru]4562[Ge@@]23[Sm]1[Sm]132[Ge@]26[Sm]4[Ge@]45[Sm]1[Sm@@]324\nSm (2i) [Ge]1[Ru@@]23[Sm@]41[Sm@@]3([Ge]2)[Ge]1[Sm]2356[Ge]4[Ru@]42[Ge]3[Ru]254[Ru]1[Ge]62\nGe (2i) [Sm]1234[Sm]567[Ru]893[Sm@@]32[Sm]2%10%11[Ge@@]%121[Sm]452[Sm@]7%10[Sm]93%11[Ge@@]68%12\nSm (2i) [Sm][Ge@]12[Sm][Ge@@]34[Ru][Ge@]56[Ge@]78[Sm]2[Sm]1[Ge@@]12[Sm]457[Ge@]1([Ru]3)[Sm@@]682", "cif_p1": "data_Sm2Ge2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 5.95\n_cell_length_c 9.41\n_cell_angle_alpha 82.75\n_cell_angle_beta 76.67\n_cell_angle_gamma 68.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Ge2Ru\n_chemical_formula_sum 'Sm4 Ge4 Ru2'\n_cell_volume 219.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm6 1 0.32 0.26 0.11 1.0\n Sm Sm7 1 0.68 0.74 0.89 1.0\n Sm Sm8 1 0.5 0.33 0.67 1.0\n Sm Sm9 1 0.5 0.67 0.33 1.0\n Ge Ge0 1 0.01 0.86 0.13 1.0\n Ge Ge1 1 0.99 0.14 0.87 1.0\n Ge Ge2 1 0.85 0.73 0.57 1.0\n Ge Ge3 1 0.15 0.27 0.43 1.0\n Ru Ru4 1 0.23 0.92 0.62 1.0\n Ru Ru5 1 0.77 0.08 0.38 1.0\n", "composition": "Ge4Ru2Sm4", "crystal_llm_rep": "4.3 5.9 9.4\n82 76 68\nSm\n0.32 0.26 0.11\nSm\n0.68 0.74 0.89\nSm\n0.50 0.33 0.67\nSm\n0.50 0.67 0.33\nGe\n0.01 0.86 0.13\nGe\n0.99 0.14 0.87\nGe\n0.85 0.73 0.57\nGe\n0.15 0.27 0.43\nRu\n0.23 0.92 0.62\nRu\n0.77 0.08 0.38", "composition_energy": 1.6600000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01412", "zmatrix": "Zr\nZr 1 8.2\nCl 1 2.7 2 29\nCl 2 2.7 3 42 1 0", "atoms_params": {}, "local_env": "C2/m\nZr (2i) Cl[Zr@]12[Zr]345[Zr]671[Zr]123[Zr]2[Zr]6[Zr]7[Zr@]5([Zr@]4([Zr]12)Cl)Cl\nCl (2i) Cl[Zr]1(Cl)[Zr]([Zr]1(Cl)Cl)(Cl)(Cl)Cl", "cif_p1": "data_ZrCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.46\n_cell_length_c 10.06\n_cell_angle_alpha 99.89\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCl\n_chemical_formula_sum 'Zr2 Cl2'\n_cell_volume 101.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.63 0.25 0.88 1.0\n Zr Zr3 1 0.37 0.75 0.12 1.0\n Cl Cl0 1 0.9 0.8 0.7 1.0\n Cl Cl1 1 0.1 0.2 0.3 1.0\n", "composition": "Cl2Zr2", "crystal_llm_rep": "3.5 3.5 10.1\n99 90 119\nZr\n0.63 0.25 0.88\nZr\n0.37 0.75 0.12\nCl\n0.90 0.80 0.70\nCl\n0.10 0.20 0.30", "composition_energy": 0.592, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-01422", "zmatrix": "Cu\nCu 1 4.5\nCu 2 4.9 1 145\nCu 2 4.8 1 64 3 -141\nCu 2 3.6 3 46 4 10\nCu 2 2.5 1 53 4 53\nCu 4 3.6 1 46 6 -146\nCu 3 3.6 2 46 6 81\nSi 5 3.5 8 45 6 68\nSi 1 3.5 4 45 2 -68\nP 4 2.3 7 40 6 -78\nP 9 2.3 2 28 8 -49\nP 10 2.3 7 28 1 49\nP 5 2.3 2 40 12 142\nP 8 2.3 3 40 14 69\nP 10 2.3 6 28 4 49\nP 9 2.3 3 28 5 -49\nP 1 2.3 6 40 11 -69\nP 16 3.4 4 72 5 -27\nP 19 2.2 5 36 6 63\nP 16 2.2 19 39 4 107\nP 14 2.2 21 39 2 107\nP 12 3.4 8 72 1 27\nP 23 2.2 1 36 2 -63\nP 12 2.2 23 39 8 -107\nP 18 2.2 25 39 6 -107", "atoms_params": {}, "local_env": "I4_1/a\nSi (2a) [P][Si]([P])([P])[P]\nCu (8f) [P][Cu]12([P])[P][Cu]2[P]1\nP (8f) [P][P]([Cu])([P])[P]\nP (8f) [Si]P1([P])([Cu])[Cu][Cu]1", "cif_p1": "data_Cu4SiP8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 9.11\n_cell_length_c 9.11\n_cell_angle_alpha 84.31\n_cell_angle_beta 71.64\n_cell_angle_gamma 71.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu4SiP8\n_chemical_formula_sum 'Cu8 Si2 P16'\n_cell_volume 428.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu18 1 0.64 0.54 0.06 1.0\n Cu Cu19 1 0.7 0.44 0.54 1.0\n Cu Cu20 1 0.68 0.06 0.96 1.0\n Cu Cu21 1 0.24 0.96 0.44 1.0\n Cu Cu22 1 0.36 0.46 0.94 1.0\n Cu Cu23 1 0.3 0.56 0.46 1.0\n Cu Cu24 1 0.32 0.94 0.04 1.0\n Cu Cu25 1 0.76 0.04 0.56 1.0\n Si Si0 1 0.12 0.25 0.75 1.0\n Si Si1 1 0.88 0.75 0.25 1.0\n P P2 1 0.0 0.95 0.28 1.0\n P P3 1 0.46 0.28 0.55 1.0\n P P4 1 0.72 0.78 0.05 1.0\n P P5 1 0.76 0.45 0.78 1.0\n P P6 1 1.0 0.05 0.72 1.0\n P P7 1 0.54 0.72 0.45 1.0\n P P8 1 0.28 0.22 0.95 1.0\n P P9 1 0.24 0.55 0.22 1.0\n P P10 1 0.26 0.87 0.82 1.0\n P P11 1 0.08 0.68 0.87 1.0\n P P12 1 0.63 0.82 0.63 1.0\n P P13 1 0.95 0.63 0.68 1.0\n P P14 1 0.74 0.13 0.18 1.0\n P P15 1 0.92 0.32 0.13 1.0\n P P16 1 0.37 0.18 0.37 1.0\n P P17 1 0.05 0.37 0.32 1.0\n", "composition": "Cu8P16Si2", "crystal_llm_rep": "5.7 9.1 9.1\n84 71 71\nCu\n0.64 0.54 0.06\nCu\n0.70 0.44 0.54\nCu\n0.68 0.06 0.96\nCu\n0.24 0.96 0.44\nCu\n0.36 0.46 0.94\nCu\n0.30 0.56 0.46\nCu\n0.32 0.94 0.04\nCu\n0.76 0.04 0.56\nSi\n0.12 0.25 0.75\nSi\n0.88 0.75 0.25\nP\n0.00 0.95 0.28\nP\n0.46 0.28 0.55\nP\n0.72 0.78 0.05\nP\n0.76 0.45 0.78\nP\n1.00 0.05 0.72\nP\n0.54 0.72 0.45\nP\n0.28 0.22 0.95\nP\n0.24 0.55 0.22\nP\n0.26 0.87 0.82\nP\n0.08 0.68 0.87\nP\n0.63 0.82 0.63\nP\n0.95 0.63 0.68\nP\n0.74 0.13 0.18\nP\n0.92 0.32 0.13\nP\n0.37 0.18 0.37\nP\n0.05 0.37 0.32", "composition_energy": 5.190757281553398, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01434", "zmatrix": "Ba\nBa 1 5.4\nBa 1 5.0 2 66\nBa 2 5.0 1 66 3 180\nBr 1 3.4 2 39 4 -56\nBr 2 3.4 1 39 3 56\nBr 2 3.9 5 76 4 110\nBr 1 3.9 6 76 3 -110\nBr 4 3.3 1 31 5 156\nBr 3 3.3 2 31 6 -156\nBr 2 3.3 4 41 7 -41\nBr 1 3.3 3 41 8 41", "atoms_params": {}, "local_env": "Pnma\nBr (4c) Br[Ba]Br.Br[Ba]Br.Br[Ba].Br[Ba].Br[Ba]\nBr (4c) Br[Ba]Br.Br[Ba]Br.Br[Ba]Br.Br[Ba].[Br].[Br]\nBa (4c) Br[Ba]Br.[Br].[Br].[Br].[Br].[Br].[Br].[Br]", "cif_p1": "data_BaBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 8.41\n_cell_length_c 10.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaBr2\n_chemical_formula_sum 'Ba4 Br8'\n_cell_volume 430.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba8 1 0.25 0.75 0.39 1.0\n Ba Ba9 1 0.75 0.25 0.61 1.0\n Ba Ba10 1 0.25 0.25 0.11 1.0\n Ba Ba11 1 0.75 0.75 0.89 1.0\n Br Br0 1 0.25 0.52 0.67 1.0\n Br Br1 1 0.75 0.48 0.33 1.0\n Br Br2 1 0.25 0.02 0.83 1.0\n Br Br3 1 0.75 0.98 0.17 1.0\n Br Br4 1 0.75 0.86 0.57 1.0\n Br Br5 1 0.25 0.14 0.43 1.0\n Br Br6 1 0.75 0.36 0.93 1.0\n Br Br7 1 0.25 0.64 0.07 1.0\n", "composition": "Ba4Br8", "crystal_llm_rep": "5.1 8.4 10.1\n90 90 90\nBa\n0.25 0.75 0.39\nBa\n0.75 0.25 0.61\nBa\n0.25 0.25 0.11\nBa\n0.75 0.75 0.89\nBr\n0.25 0.52 0.67\nBr\n0.75 0.48 0.33\nBr\n0.25 0.02 0.83\nBr\n0.75 0.98 0.17\nBr\n0.75 0.86 0.57\nBr\n0.25 0.14 0.43\nBr\n0.75 0.36 0.93\nBr\n0.25 0.64 0.07", "composition_energy": 3.463999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01435", "zmatrix": "Ba\nAu 1 3.4\nAu 2 2.8 1 72\nAu 2 2.8 3 63 1 79\nAu 4 3.0 1 67 2 153\nAu 4 2.8 5 58 2 41", "atoms_params": {}, "local_env": "P6/mmm\nBa (1a) [Ba]1[Au]234[Au@]56[Au@]74[Au@@]48[Au@]93[Au@@]32[Au@]26[Au@]65[Au@@]5%10[Au]%11%121[Au@@]15[Au@]78[Au@@]51[Au@@]%11([Au@@]1%12[Au@]32[Au@@]6%101)[Au@@]495\nAu (2c) [Ba]1[Au@]23[Ba][Au@@]45[Ba][Au@@]61[Au@@]17[Au@@]83[Au]391([Au@@]12[Au@@]63[Au@@]491)[Au@@]578\nAu (3g) [Ba]1[Au]234[Ba][Au]561[Au]1784[Au]43[Au]2[Au]274[Ba][Au]38([Au]5[Au]613)[Ba]2", "cif_p1": "data_BaAu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 5.95\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAu5\n_chemical_formula_sum 'Ba1 Au5'\n_cell_volume 139.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.67 0.33 0.0 1.0\n Au Au2 1 0.5 0.0 0.5 1.0\n Au Au3 1 0.5 0.5 0.5 1.0\n Au Au4 1 0.0 0.5 0.5 1.0\n Au Au5 1 0.33 0.67 0.0 1.0\n", "composition": "Au5Ba", "crystal_llm_rep": "5.9 5.9 4.5\n90 90 119\nBa\n0.00 0.00 0.00\nAu\n0.67 0.33 0.00\nAu\n0.50 0.00 0.50\nAu\n0.50 0.50 0.50\nAu\n0.00 0.50 0.50\nAu\n0.33 0.67 0.00", "composition_energy": 0.5589999999999999, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-01437", "zmatrix": "Be\nBe 1 2.9\nBe 1 2.9 2 60\nBe 1 4.1 2 69 3 77\nAu 2 2.5 3 55 4 37\nAu 3 2.5 4 35 1 -58\nAu 1 2.5 2 55 4 37\nAu 1 2.5 2 55 3 -66", "atoms_params": {}, "local_env": "P2_13\nAu (4a) [Au]1[Au][Be][Au]23([Be]1)[Be][Au][Au]1[Be][Au]([Be]3)([Au][Be]2)[Be]1\nBe (4a) [Be]1[Au@@]23[Be][Au]4567[Au@]81[Au@]12[Au@@]8([Au]2([Au]34([Be]2)[Be]5)([Be]1)[Be]7)[Be]6", "cif_p1": "data_BeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAu\n_chemical_formula_sum 'Be4 Au4'\n_cell_volume 105.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.15 0.35 0.65 1.0\n Be Be1 1 0.35 0.65 0.15 1.0\n Be Be2 1 0.65 0.15 0.35 1.0\n Be Be3 1 0.85 0.85 0.85 1.0\n Au Au4 1 0.84 0.66 0.34 1.0\n Au Au5 1 0.66 0.34 0.84 1.0\n Au Au6 1 0.34 0.84 0.66 1.0\n Au Au7 1 0.16 0.16 0.16 1.0\n", "composition": "Au4Be4", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBe\n0.15 0.35 0.65\nBe\n0.35 0.65 0.15\nBe\n0.65 0.15 0.35\nBe\n0.85 0.85 0.85\nAu\n0.84 0.66 0.34\nAu\n0.66 0.34 0.84\nAu\n0.34 0.84 0.66\nAu\n0.16 0.16 0.16", "composition_energy": 0.49599999999999994, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01450", "zmatrix": "Sc\nRu 1 2.8", "atoms_params": {}, "local_env": "Pm-3m\nRu (1a) [Sc]1234[Sc@]56[Ru@]71[Sc]1894[Ru@]43[Sc]3%10%11%12[Ru@@]25[Sc]25%133[Ru@@]36[Sc]671[Ru@]18[Sc]784%10[Ru]9%1126[Sc]5317[Ru@]%12%138\nSc (1b) [Sc@]123[Ru]4567[Ru]89%101[Ru]1%11%123[Ru]3%1324[Sc]2581[Ru]1458[Sc@]63[Ru]365[Sc@]%12%13[Ru@]53[Sc@@]%10%11[Ru]24([Sc@@]791)[Sc@]865", "cif_p1": "data_ScRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21\n_cell_length_b 3.21\n_cell_length_c 3.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScRu\n_chemical_formula_sum 'Sc1 Ru1'\n_cell_volume 33.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", "composition": "RuSc", "crystal_llm_rep": "3.2 3.2 3.2\n90 90 90\nSc\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", "composition_energy": 0.075, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-01455", "zmatrix": "Nd\nNd 1 4.0\nNd 2 4.0 1 153\nIn 1 3.3 2 55 3 49\nIn 2 3.3 4 98 1 97\nIn 4 3.3 3 24 2 -159\nRh 6 2.8 4 54 2 -72\nRh 6 2.9 5 30 2 112\nRh 5 2.9 4 30 1 39", "atoms_params": {}, "local_env": "P-62m\nRh (1b) [In]12[In]3[In]1[Rh]1423[In]2[In]1[In]42.[Nd].[Nd].[Nd]\nRh (2c) [In]12[Nd@@]34[Nd@@]51[Nd]167[Rh]89%102[Nd]24([Nd@]31[In]7%10)[Nd]568[In]92\nIn (3f) [In]12[In]3[Rh]451[In]1[Rh]623[Nd@@]23[Nd@@]74[Rh@@]42[Nd]287[Nd@]75[Nd@@]56[Rh]127[Nd]3485\nNd (3g) [In]1[Rh]2[In]3[In]4[Rh]1[Nd]1562[Rh]234[In]3[Rh]5[In]6[Rh]1[In]23", "cif_p1": "data_NdInRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.64\n_cell_length_b 7.64\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdInRh\n_chemical_formula_sum 'Nd3 In3 Rh3'\n_cell_volume 206.2\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd6 1 0.59 0.0 0.5 1.0\n Nd Nd7 1 0.41 0.41 0.5 1.0\n Nd Nd8 1 0.0 0.59 0.5 1.0\n In In3 1 0.25 0.0 0.0 1.0\n In In4 1 0.75 0.75 0.0 1.0\n In In5 1 0.0 0.25 0.0 1.0\n Rh Rh0 1 0.0 0.0 0.5 1.0\n Rh Rh1 1 0.33 0.67 0.0 1.0\n Rh Rh2 1 0.67 0.33 0.0 1.0\n", "composition": "In3Nd3Rh3", "crystal_llm_rep": "7.6 7.6 4.1\n90 90 119\nNd\n0.59 0.00 0.50\nNd\n0.41 0.41 0.50\nNd\n0.00 0.59 0.50\nIn\n0.25 0.00 0.00\nIn\n0.75 0.75 0.00\nIn\n0.00 0.25 0.00\nRh\n0.00 0.00 0.50\nRh\n0.33 0.67 0.00\nRh\n0.67 0.33 0.00", "composition_energy": 1.9859999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01461", "zmatrix": "Ba\nBa 1 6.3\nBa 2 4.2 1 70\nBa 2 4.2 3 60 1 78\nGe 3 3.6 1 34 4 63\nGe 2 3.6 3 59 1 -36\nGe 4 3.6 1 34 2 63\nGe 2 3.6 3 54 4 65\nPt 5 2.5 6 31 7 -13\nPt 6 2.5 3 57 2 95\nPt 7 2.5 2 57 4 95\nPt 5 2.5 4 57 3 95", "atoms_params": {}, "local_env": "P2_13\nBa (4a) [Ba]1[Pt]2[Ba][Ge]1[Pt]1[Ba][Ge]([Ba]1)[Pt]1[Ba][Ge]2[Ba]1.[Ge][Ba][Pt]\nPt (4a) [Ge][Pt]([Ba])([Ge])[Ge]\nGe (4a) [Pt][Ge]([Pt])[Pt]", "cif_p1": "data_BaGePt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.85\n_cell_length_b 6.85\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGePt\n_chemical_formula_sum 'Ba4 Ge4 Pt4'\n_cell_volume 321.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.14 0.14 0.14 1.0\n Ba Ba5 1 0.64 0.36 0.86 1.0\n Ba Ba6 1 0.36 0.86 0.64 1.0\n Ba Ba7 1 0.86 0.64 0.36 1.0\n Ge Ge0 1 0.34 0.66 0.16 1.0\n Ge Ge1 1 0.16 0.34 0.66 1.0\n Ge Ge2 1 0.66 0.16 0.34 1.0\n Ge Ge3 1 0.84 0.84 0.84 1.0\n Pt Pt8 1 0.41 0.41 0.41 1.0\n Pt Pt9 1 0.09 0.59 0.91 1.0\n Pt Pt10 1 0.91 0.09 0.59 1.0\n Pt Pt11 1 0.59 0.91 0.09 1.0\n", "composition": "Ba4Ge4Pt4", "crystal_llm_rep": "6.9 6.9 6.9\n90 90 90\nBa\n0.14 0.14 0.14\nBa\n0.64 0.36 0.86\nBa\n0.36 0.86 0.64\nBa\n0.86 0.64 0.36\nGe\n0.34 0.66 0.16\nGe\n0.16 0.34 0.66\nGe\n0.66 0.16 0.34\nGe\n0.84 0.84 0.84\nPt\n0.41 0.41 0.41\nPt\n0.09 0.59 0.91\nPt\n0.91 0.09 0.59\nPt\n0.59 0.91 0.09", "composition_energy": 3.2920000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01463", "zmatrix": "Ta\nTa 1 3.3\nTa 1 7.2 2 130\nTa 1 3.3 3 6 2 -129\nTa 3 3.3 4 53 1 48\nTa 5 3.3 1 31 4 -180\nN 1 2.1 2 90 4 134\nN 3 2.0 5 40 4 -139\nN 2 2.0 1 40 7 -75\nN 4 2.0 5 40 6 -51\nN 5 2.1 3 43 4 -35\nN 6 2.0 1 40 4 51\nN 4 2.1 1 37 7 0\nN 6 2.1 5 37 10 -180\nN 1 2.1 6 43 2 -35\nN 5 2.1 14 82 8 0", "atoms_params": {}, "local_env": "Cmcm\nTa (2c) [N][Ta]([N])([N])([N])([N])[N]\nN (2c) [Ta][N]([Ta])([Ta])[Ta]\nTa (4f) [N][Ta]([N])([N])([N])([N])[N]\nN (4f) [N][Ta]N([Ta])[Ta]\nN (4f) [Ta][N]([Ta])([Ta])[Ta]", "cif_p1": "data_Ta3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 5.52\n_cell_length_c 10.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta3N5\n_chemical_formula_sum 'Ta6 N10'\n_cell_volume 208.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.8 0.61 0.75 1.0\n Ta Ta1 1 0.13 0.27 0.94 1.0\n Ta Ta2 1 0.87 0.73 0.06 1.0\n Ta Ta3 1 0.87 0.73 0.44 1.0\n Ta Ta4 1 0.2 0.39 0.25 1.0\n Ta Ta5 1 0.13 0.27 0.56 1.0\n N N6 1 0.95 0.91 0.88 1.0\n N N7 1 0.31 0.62 0.07 1.0\n N N8 1 0.69 0.38 0.93 1.0\n N N9 1 0.31 0.62 0.43 1.0\n N N10 1 0.76 0.53 0.25 1.0\n N N11 1 0.69 0.38 0.57 1.0\n N N12 1 0.95 0.91 0.62 1.0\n N N13 1 0.05 0.09 0.38 1.0\n N N14 1 0.24 0.47 0.75 1.0\n N N15 1 0.05 0.09 0.12 1.0\n", "composition": "N10Ta6", "crystal_llm_rep": "3.9 5.5 10.4\n90 90 110\nTa\n0.80 0.61 0.75\nTa\n0.13 0.27 0.94\nTa\n0.87 0.73 0.06\nTa\n0.87 0.73 0.44\nTa\n0.20 0.39 0.25\nTa\n0.13 0.27 0.56\nN\n0.95 0.91 0.88\nN\n0.31 0.62 0.07\nN\n0.69 0.38 0.93\nN\n0.31 0.62 0.43\nN\n0.76 0.53 0.25\nN\n0.69 0.38 0.57\nN\n0.95 0.91 0.62\nN\n0.05 0.09 0.38\nN\n0.24 0.47 0.75\nN\n0.05 0.09 0.12", "composition_energy": 1.1759999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01464", "zmatrix": "Dy\nDy 1 3.7\nGe 2 3.4 1 130\nGe 2 3.0 1 59 3 -60\nAu 4 2.7 1 59 2 -81\nAu 3 2.7 2 59 4 -51", "atoms_params": {}, "local_env": "P6_3mc\nDy (2a) [Au]12[Ge@]34[Dy]5672[Ge@@]21[Dy]184([Ge@]7([Au]35)[Au]62)[Au@]23[Ge]4[Au@@]58[Dy]6734[Au@@]1([Ge]26)[Ge]57\nGe (2b) [Au]12[Dy@]34[Dy]5[Au]673[Dy]382[Au]29([Dy@]%101[Au]45([Dy]2%10)[Ge@]789)[Dy]63\nAu (2b) [Dy]12[Dy]3[Ge]4[Dy@@]56[Ge@@]71[Au]1835[Ge@]32[Dy]2[Dy]413[Ge@@]82[Dy]67", "cif_p1": "data_DyGeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 7.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyGeAu\n_chemical_formula_sum 'Dy2 Ge2 Au2'\n_cell_volume 127.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy2 1 0.0 0.0 0.84 1.0\n Dy Dy3 1 0.0 0.0 0.34 1.0\n Ge Ge0 1 0.67 0.33 0.05 1.0\n Ge Ge1 1 0.33 0.67 0.55 1.0\n Au Au4 1 0.67 0.33 0.63 1.0\n Au Au5 1 0.33 0.67 0.13 1.0\n", "composition": "Au2Dy2Ge2", "crystal_llm_rep": "4.5 4.5 7.3\n90 90 120\nDy\n0.00 0.00 0.84\nDy\n0.00 0.00 0.34\nGe\n0.67 0.33 0.05\nGe\n0.33 0.67 0.55\nAu\n0.67 0.33 0.63\nAu\n0.33 0.67 0.13", "composition_energy": 0.8500000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01483", "zmatrix": "Y\nY 1 5.7\nAl 2 3.3 1 64\nAl 1 3.3 2 64 3 -180\nAl 4 2.6 2 27 1 -55\nAl 3 2.6 5 40 1 -42\nAl 5 2.9 2 64 4 76\nAl 2 3.2 7 63 5 121\nAl 6 3.0 3 64 1 12\nAl 7 2.9 4 46 5 -99\nNi 9 2.3 5 29 3 -46\nNi 10 2.3 6 29 4 46", "atoms_params": {}, "local_env": "Cmcm\nAl (2a) [Al]1[Y]2345[Al][Y]6781[Al]14[Y]45([Al]2)([Al]3)[Al][Y]81([Al]6)([Al]7)[Al]4\nNi (2c) [Al][Ni]1234[Al@]56[Al@]72[Al]283[Al@]31[Al]1[Al]945[Y]672[Y]8319\nAl (2c) [Al][Y]([Al][Ni]12([Al][Al]2)[Al][Al]1)([Al])([Al])[Al]\nY (2c) [Al][Y]1234[Al]5[Ni]674[Al]1[Al]147[Al]2[Ni]24[Al]3[Al]5612.[Al].[Al].[Al].[Al].[Al].[Al]\nAl (4f) [Al]1[Y]234[Y]561[Ni]173[Al]384[Ni]49([Al]2)[Al]2%1073[Al]361[Y]184[Ni]23([Al]5)[Al]9%101", "cif_p1": "data_YAl4Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 6.63\n_cell_length_c 7.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAl4Ni\n_chemical_formula_sum 'Y2 Al8 Ni2'\n_cell_volume 207.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y10 1 0.38 0.75 0.77 1.0\n Y Y11 1 0.62 0.25 0.23 1.0\n Al Al0 1 0.81 0.05 0.62 1.0\n Al Al1 1 0.19 0.95 0.38 1.0\n Al Al2 1 0.19 0.55 0.38 1.0\n Al Al3 1 0.81 0.45 0.62 1.0\n Al Al4 1 0.0 0.5 0.0 1.0\n Al Al5 1 0.0 0.0 0.0 1.0\n Al Al6 1 0.42 0.25 0.85 1.0\n Al Al7 1 0.58 0.75 0.15 1.0\n Ni Ni8 1 0.27 0.25 0.55 1.0\n Ni Ni9 1 0.73 0.75 0.45 1.0\n", "composition": "Al8Ni2Y2", "crystal_llm_rep": "4.1 6.6 8.0\n90 104 90\nY\n0.38 0.75 0.77\nY\n0.62 0.25 0.23\nAl\n0.81 0.05 0.62\nAl\n0.19 0.95 0.38\nAl\n0.19 0.55 0.38\nAl\n0.81 0.45 0.62\nAl\n0.00 0.50 0.00\nAl\n0.00 0.00 0.00\nAl\n0.42 0.25 0.85\nAl\n0.58 0.75 0.15\nNi\n0.27 0.25 0.55\nNi\n0.73 0.75 0.45", "composition_energy": 4.213999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01488", "zmatrix": "Dy\nDy 1 4.1\nDy 2 4.1 1 156\nIn 2 3.3 3 99 1 141\nIn 3 3.3 2 54 4 92\nIn 1 3.3 2 54 5 10\nAu 4 2.9 5 30 2 -114\nAu 6 2.9 4 30 1 -38\nAu 6 2.8 5 52 2 73", "atoms_params": {}, "local_env": "P-62m\nAu (1b) [In]12[Dy]34[In]5[Dy]61[In]1[Au]7825[In]3[Dy]1([In]47)[In]68\nAu (2c) [In]12[Dy@@]34[Dy@@]51[Dy]167[Au]89%102[Dy]24([Dy@]31[In]7%10)[Dy]568[In]92\nIn (3f) [In]12[Au]345[In]6[Au]781[In]3[Dy]137[Au]792[Dy@@]51[Dy]127[Dy@@]54[Dy]468[Dy]391[Au@@]254\nDy (3g) [In]1[Au]2[In][Au]345[Dy]672([Au]1[In]3)[In]([Au]6[In]5)[Au]7[In]4", "cif_p1": "data_DyInAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.73\n_cell_length_b 7.73\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyInAu\n_chemical_formula_sum 'Dy3 In3 Au3'\n_cell_volume 209.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy3 1 0.59 0.0 0.5 1.0\n Dy Dy4 1 0.41 0.41 0.5 1.0\n Dy Dy5 1 0.0 0.59 0.5 1.0\n In In0 1 0.74 0.74 0.0 1.0\n In In1 1 0.0 0.26 0.0 1.0\n In In2 1 0.26 0.0 0.0 1.0\n Au Au6 1 0.33 0.67 0.0 1.0\n Au Au7 1 0.67 0.33 0.0 1.0\n Au Au8 1 0.0 0.0 0.5 1.0\n", "composition": "Au3Dy3In3", "crystal_llm_rep": "7.7 7.7 4.0\n90 90 119\nDy\n0.59 0.00 0.50\nDy\n0.41 0.41 0.50\nDy\n0.00 0.59 0.50\nIn\n0.74 0.74 0.00\nIn\n0.00 0.26 0.00\nIn\n0.26 0.00 0.00\nAu\n0.33 0.67 0.00\nAu\n0.67 0.33 0.00\nAu\n0.00 0.00 0.50", "composition_energy": 1.9349999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01489", "zmatrix": "Y\nY 1 3.7\nTi 1 3.3 2 100\nTi 3 2.9 1 64 2 95\nSi 2 3.0 1 56 3 154\nSi 3 2.7 4 58 1 67", "atoms_params": {}, "local_env": "P4/nmm\nTi (2a) [Y]1234[Y]567[Si]893[Ti]3%101[Ti]1%11%129[Si]945[Ti@]42[Si]23%11[Y]35%10[Ti]681[Si]1%125[Ti@@]79[Y]4231\nY (2c) [Ti@]123[Si@]45[Ti@@]63[Ti]378[Ti@]92[Si@@]21[Y]1%1053[Si@@]79[Y@@]35[Y@@]72[Y@@]24[Y@]3([Si@]681)[Si]%10572\nSi (2c) [Y]123[Y]4567[Y]892[Y]2%10%111[Y]134[Ti]345[Ti]568[Si]6723[Ti]%1014[Ti]9%1156", "cif_p1": "data_YTiSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 7.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTiSi\n_chemical_formula_sum 'Y2 Ti2 Si2'\n_cell_volume 123.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.75 0.75 0.34 1.0\n Y Y5 1 0.25 0.25 0.66 1.0\n Ti Ti2 1 0.75 0.25 0.0 1.0\n Ti Ti3 1 0.25 0.75 0.0 1.0\n Si Si0 1 0.75 0.75 0.76 1.0\n Si Si1 1 0.25 0.25 0.24 1.0\n", "composition": "Si2Ti2Y2", "crystal_llm_rep": "4.0 4.0 7.6\n90 90 90\nY\n0.75 0.75 0.34\nY\n0.25 0.25 0.66\nTi\n0.75 0.25 0.00\nTi\n0.25 0.75 0.00\nSi\n0.75 0.75 0.76\nSi\n0.25 0.25 0.24", "composition_energy": 0.44875728155339806, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01491", "zmatrix": "Ba\nBa 1 7.4\nCd 2 4.1 1 24\nCd 3 3.4 1 66 2 0\nBi 2 3.7 3 104 4 -129\nBi 4 3.1 3 57 2 68\nBi 5 3.4 2 63 6 86\nBi 3 3.1 4 57 1 -68", "atoms_params": {}, "local_env": "I4/mmm\nBi (2c) [Bi]1[Ba][Bi]([Ba]1)[Bi]1[Bi]2[Ba][Bi]1[Ba]2\nCd (2d) [Cd]1[Bi]2[Cd][Bi]3[Cd@@]42[Bi]1[Cd][Bi]4[Cd]3.[Ba].[Ba].[Ba].[Ba]\nBa (2e) [Cd]1[Bi][Cd][Bi]2[Cd][Bi]([Cd][Bi]1)[Ba]2.[Bi]1[Bi][Bi][Bi]1\nBi (2e) [Cd][Bi]([Cd])[Cd].[Cd].[Ba].[Ba].[Ba].[Ba]", "cif_p1": "data_BaCdBi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 12.74\n_cell_angle_alpha 100.79\n_cell_angle_beta 100.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCdBi2\n_chemical_formula_sum 'Ba2 Cd2 Bi4'\n_cell_volume 279.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba2 1 0.88 0.88 0.77 1.0\n Ba Ba3 1 0.12 0.12 0.23 1.0\n Cd Cd0 1 0.25 0.75 0.5 1.0\n Cd Cd1 1 0.75 0.25 0.5 1.0\n Bi Bi4 1 0.0 0.5 0.0 1.0\n Bi Bi5 1 0.67 0.67 0.34 1.0\n Bi Bi6 1 0.5 0.0 0.0 1.0\n Bi Bi7 1 0.33 0.33 0.66 1.0\n", "composition": "Ba2Bi4Cd2", "crystal_llm_rep": "4.8 4.8 12.7\n100 100 90\nBa\n0.88 0.88 0.77\nBa\n0.12 0.12 0.23\nCd\n0.25 0.75 0.50\nCd\n0.75 0.25 0.50\nBi\n0.00 0.50 0.00\nBi\n0.67 0.67 0.34\nBi\n0.50 0.00 0.00\nBi\n0.33 0.33 0.66", "composition_energy": 3.2559999999999993, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01494", "zmatrix": "Ba\nSn 1 3.8\nSn 2 3.5 1 62\nSn 3 3.1 2 55 1 105\nPt 2 2.7 3 50 1 89", "atoms_params": {}, "local_env": "I4mm\nSn (1a) [Pt][Sn@]12[Sn]3[Ba][Sn][Ba][Sn]1[Ba][Sn]2[Ba]3\nBa (1a) [Sn]1=[Pt]2[Sn][Pt]3[Sn][Pt]4[Sn][Pt]1=[Sn]1[Sn]5=[Sn]2[Sn]2[Sn@@]63[Ba][Sn@@]34[Sn]1[Pt@@]52[Sn]63\nPt (1a) [Sn][Pt]([Sn])([Sn])([Sn])[Sn]\nSn (2b) [Ba]1[Sn]2[Pt]3[Sn]4[Ba][Sn@]56[Ba][Sn@@]71[Sn@]12[Sn@]3([Pt]57)[Sn@]46[Ba]1", "cif_p1": "data_BaSn3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 6.65\n_cell_angle_alpha 111.96\n_cell_angle_beta 111.96\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSn3Pt\n_chemical_formula_sum 'Ba1 Sn3 Pt1'\n_cell_volume 139.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.0 0.0 0.0 1.0\n Sn Sn0 1 0.75 0.25 0.51 1.0\n Sn Sn1 1 0.25 0.75 0.51 1.0\n Sn Sn2 1 0.42 0.42 0.83 1.0\n Pt Pt4 1 0.65 0.65 0.31 1.0\n", "composition": "BaPtSn3", "crystal_llm_rep": "5.0 5.0 6.7\n111 111 90\nBa\n0.00 0.00 0.00\nSn\n0.75 0.25 0.51\nSn\n0.25 0.75 0.51\nSn\n0.42 0.42 0.83\nPt\n0.65 0.65 0.31", "composition_energy": 2.1449999999999996, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01500", "zmatrix": "Sr\nSr 1 6.7\nSr 1 3.8 2 30\nSr 3 3.7 2 59 1 0\nSr 3 3.8 1 90 4 -144\nSr 4 3.8 2 90 3 144\nGe 2 3.4 3 58 5 -58\nGe 1 3.4 4 58 6 58\nGe 3 3.1 5 56 1 -49\nGe 4 3.1 6 56 2 49\nN 10 1.9 6 54 4 -67\nN 9 1.9 5 54 3 67\nN 10 1.9 3 8 2 -44\nN 9 1.9 4 8 1 44", "atoms_params": {}, "local_env": "P2_1/m\nGe (2e) [Ge][Ge]1([Ge])[Sr][Sr]1.[Sr][Sr]\nN (2e) [Ge][N]([Sr])([Sr])[Sr]\nN (2e) [Ge][N][Sr]\nSr (2e) [Ge][N][Sr][N][Ge].[Ge].[Ge].[Ge]\nGe (2e) [N][Ge][N]\nSr (2e) [N][Sr][N].[N].[N].[N].[Ge]\nSr (2e) [N][Sr][N][Ge].[N][Ge].[Ge].[Ge]", "cif_p1": "data_Sr3(GeN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 9.1\n_cell_length_c 9.7\n_cell_angle_alpha 112.56\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3(GeN)2\n_chemical_formula_sum 'Sr6 Ge4 N4'\n_cell_volume 318.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.25 0.12 0.35 1.0\n Sr Sr9 1 0.75 0.88 0.65 1.0\n Sr Sr10 1 0.25 0.52 0.67 1.0\n Sr Sr11 1 0.75 0.48 0.33 1.0\n Sr Sr12 1 0.25 0.32 0.94 1.0\n Sr Sr13 1 0.75 0.68 0.06 1.0\n Ge Ge4 1 0.25 0.91 0.94 1.0\n Ge Ge5 1 0.75 0.09 0.06 1.0\n Ge Ge6 1 0.75 0.24 0.65 1.0\n Ge Ge7 1 0.25 0.76 0.35 1.0\n N N0 1 0.25 0.57 0.17 1.0\n N N1 1 0.75 0.43 0.83 1.0\n N N2 1 0.25 0.68 0.51 1.0\n N N3 1 0.75 0.32 0.49 1.0\n", "composition": "Ge4N4Sr6", "crystal_llm_rep": "3.9 9.1 9.7\n112 90 90\nSr\n0.25 0.12 0.35\nSr\n0.75 0.88 0.65\nSr\n0.25 0.52 0.67\nSr\n0.75 0.48 0.33\nSr\n0.25 0.32 0.94\nSr\n0.75 0.68 0.06\nGe\n0.25 0.91 0.94\nGe\n0.75 0.09 0.06\nGe\n0.75 0.24 0.65\nGe\n0.25 0.76 0.35\nN\n0.25 0.57 0.17\nN\n0.75 0.43 0.83\nN\n0.25 0.68 0.51\nN\n0.75 0.32 0.49", "composition_energy": 3.2019999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01502", "zmatrix": "Y\nZn 1 10.5\nZn 1 5.0 2 29\nZn 1 3.4 3 73 2 2\nZn 4 2.6 3 60 1 -135\nZn 3 2.6 1 39 4 105\nZn 2 2.9 3 32 5 54\nZn 3 2.7 6 62 7 10\nZn 8 2.6 5 36 4 -65\nZn 7 2.6 3 36 5 -36\nZn 4 2.6 6 31 3 13\nZn 5 2.6 7 39 10 -128\nZn 3 2.6 10 64 7 -33", "atoms_params": {}, "local_env": "I4/mmm\nY (1a) [Y]1[Zn]2345[Zn]6789[Zn]%10%11%121[Zn]1%138[Zn]837[Zn]374[Zn]4%14%138[Zn]8%121[Zn]1%12%13[Zn]%15%16%11[Zn]%119%10[Zn]926[Zn]265[Zn]5%15%119[Zn]9%106[Zn]632[Zn]274[Zn]%148%12[Zn]%13%1062[Zn]1%1659\nZn (4f) [Y]1234[Zn]56[Zn]7892[Zn]21[Zn]1%10%113[Zn]3%1245[Zn]4591[Zn]1967[Zn]6824[Zn]2%10[Zn]4%1135[Zn]%121[Y]9624\nZn (4i) [Zn]12[Zn]3456[Zn]7892[Zn]2%103[Zn]3%1157[Zn@@]59[Zn@@]79[Zn]%12%131[Zn]1%1447[Zn]46%12[Zn@@]6%13[Zn@@]82[Zn]%1046[Y@]%11%14[Zn]3591\nZn (4j) [Zn]12[Zn]3[Zn]4567[Zn]89%103[Zn]3[Zn]%11%12%131[Zn]1%14%152[Zn]2%16%11[Y]83%12[Zn]7%10([Zn]49%1312)[Y]6%15%16[Zn]5%14", "cif_p1": "data_YZn12\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 6.82\n_cell_length_c 6.82\n_cell_angle_alpha 81.64\n_cell_angle_beta 67.59\n_cell_angle_gamma 67.59\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZn12\n_chemical_formula_sum 'Y1 Zn12'\n_cell_volume 206.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y12 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.72 0.78 0.78 1.0\n Zn Zn1 1 0.5 0.0 0.5 1.0\n Zn Zn2 1 0.0 0.5 0.0 1.0\n Zn Zn3 1 0.5 0.5 0.0 1.0\n Zn Zn4 1 0.0 0.0 0.5 1.0\n Zn Zn5 1 0.35 0.65 0.65 1.0\n Zn Zn6 1 0.0 0.35 0.65 1.0\n Zn Zn7 1 0.0 0.65 0.35 1.0\n Zn Zn8 1 0.65 0.35 0.35 1.0\n Zn Zn9 1 0.28 0.22 0.22 1.0\n Zn Zn10 1 0.5 0.78 0.22 1.0\n Zn Zn11 1 0.5 0.22 0.78 1.0\n", "composition": "YZn12", "crystal_llm_rep": "5.2 6.8 6.8\n81 67 67\nY\n0.00 0.00 0.00\nZn\n0.72 0.78 0.78\nZn\n0.50 0.00 0.50\nZn\n0.00 0.50 0.00\nZn\n0.50 0.50 0.00\nZn\n0.00 0.00 0.50\nZn\n0.35 0.65 0.65\nZn\n0.00 0.35 0.65\nZn\n0.00 0.65 0.35\nZn\n0.65 0.35 0.35\nZn\n0.28 0.22 0.22\nZn\n0.50 0.78 0.22\nZn\n0.50 0.22 0.78", "composition_energy": 1.5600000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01521", "zmatrix": "Rb\nRb 1 3.8\nIn 2 4.5 1 90\nIn 2 4.5 1 90 3 90\nTe 3 2.9 2 58 4 51\nTe 4 2.9 5 75 2 164\nTe 3 2.9 1 34 2 107\nTe 4 2.9 2 58 1 -39", "atoms_params": {}, "local_env": "I4/mcm\nRb (2a) [Rb][Rb].[Rb][Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nIn (2b) [Te][In]([Te])[Te].[Te]\nTe (4h) [In][Te][In].[Rb][Rb].[Rb][Rb]", "cif_p1": "data_RbInTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.42\n_cell_length_b 7.42\n_cell_length_c 7.42\n_cell_angle_alpha 104.9\n_cell_angle_beta 104.9\n_cell_angle_gamma 119.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbInTe2\n_chemical_formula_sum 'Rb2 In2 Te4'\n_cell_volume 307.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.75 0.75 0.0 1.0\n Rb Rb1 1 0.25 0.25 0.0 1.0\n In In2 1 0.75 0.25 0.5 1.0\n In In3 1 0.25 0.75 0.5 1.0\n Te Te4 1 0.33 0.17 0.5 1.0\n Te Te5 1 0.17 0.67 0.84 1.0\n Te Te6 1 0.83 0.33 0.16 1.0\n Te Te7 1 0.67 0.83 0.5 1.0\n", "composition": "In2Rb2Te4", "crystal_llm_rep": "7.4 7.4 7.4\n104 104 119\nRb\n0.75 0.75 0.00\nRb\n0.25 0.25 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nTe\n0.33 0.17 0.50\nTe\n0.17 0.67 0.84\nTe\n0.83 0.33 0.16\nTe\n0.67 0.83 0.50", "composition_energy": 2.8700000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01529", "zmatrix": "Mg\nMg 1 3.9\nSi 2 3.9 1 64\nSi 3 3.9 1 58 2 77\nP 4 2.3 3 89 2 -96\nP 1 2.6 2 95 4 98\nP 4 2.3 3 32 2 34\nP 2 2.6 7 105 5 39", "atoms_params": {}, "local_env": "I-42d\nSi (2a) [P][Si]([P])([P])[P]\nMg (2b) [P][Mg][P].[P].[P]\nP (4d) [Mg][P]([Si])([Si])[Mg]", "cif_p1": "data_MgSiP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.75\n_cell_length_b 5.75\n_cell_length_c 6.54\n_cell_angle_alpha 116.07\n_cell_angle_beta 116.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSiP2\n_chemical_formula_sum 'Mg2 Si2 P4'\n_cell_volume 169.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Mg Mg1 1 0.75 0.25 0.5 1.0\n Si Si2 1 0.0 0.0 0.0 1.0\n Si Si3 1 0.25 0.75 0.5 1.0\n P P4 1 0.12 0.67 0.75 1.0\n P P5 1 0.92 0.88 0.25 1.0\n P P6 1 0.33 0.38 0.25 1.0\n P P7 1 0.62 0.08 0.75 1.0\n", "composition": "Mg2P4Si2", "crystal_llm_rep": "5.8 5.8 6.5\n116 116 89\nMg\n0.50 0.50 0.00\nMg\n0.75 0.25 0.50\nSi\n0.00 0.00 0.00\nSi\n0.25 0.75 0.50\nP\n0.12 0.67 0.75\nP\n0.92 0.88 0.25\nP\n0.33 0.38 0.25\nP\n0.62 0.08 0.75", "composition_energy": 1.7127572815533978, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-01530", "zmatrix": "Ho\nHo 1 4.6\nHo 1 3.5 2 50\nHo 3 3.3 2 62 1 129\nIn 1 3.1 2 47 3 90\nIn 2 3.1 1 47 3 90", "atoms_params": {}, "local_env": "P6_3/mmc\nHo (2a) [In]12[Ho]345[In]6[Ho@]72[In]2[Ho@@]81[Ho@@]14[Ho@]45[Ho@]57[Ho@]76[In]3[Ho@@]31[In]8[Ho]245[In]73\nIn (2c) [Ho]12[Ho@]34[Ho]567[Ho@]82[Ho]29%10[Ho@]%111[Ho]13([Ho@]45[Ho]([Ho@@]2%111)[Ho@@]689)[In]7%10\nHo (2d) [Ho]1[In]2[Ho]3[Ho]4[In]5[Ho]1[Ho]125([In]34)[In]2[Ho]3[In]1[Ho]23", "cif_p1": "data_Ho2In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2In\n_chemical_formula_sum 'Ho4 In2'\n_cell_volume 167.4\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.33 0.67 0.75 1.0\n Ho Ho3 1 0.67 0.33 0.25 1.0\n Ho Ho4 1 0.0 0.0 0.5 1.0\n Ho Ho5 1 0.0 0.0 0.0 1.0\n In In0 1 0.67 0.33 0.75 1.0\n In In1 1 0.33 0.67 0.25 1.0\n", "composition": "Ho4In2", "crystal_llm_rep": "5.4 5.4 6.7\n90 90 120\nHo\n0.33 0.67 0.75\nHo\n0.67 0.33 0.25\nHo\n0.00 0.00 0.50\nHo\n0.00 0.00 0.00\nIn\n0.67 0.33 0.75\nIn\n0.33 0.67 0.25", "composition_energy": 1.226, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01544", "zmatrix": "Zr\nZr 1 5.1\nZr 1 3.4 2 140\nZr 1 3.3 2 41 3 0\nP 1 2.8 4 93 3 -108\nP 3 2.8 4 23 1 114\nP 4 2.8 6 98 1 88\nP 2 2.8 1 23 4 -114\nRu 5 2.5 6 41 1 -107\nRu 8 2.4 5 32 2 2\nRu 6 2.4 7 32 3 -2\nRu 7 2.5 8 41 4 107", "atoms_params": {}, "local_env": "Pnma\nRu (4c) [Ru]1234[Zr]567P891[Ru]1%10%112P2%123[Zr]3%134[Zr]4%149[Zr]968P67%10[Ru]512[Zr]1%12%13P%1134[Zr]%14961\nZr (4c) [Ru]12[Ru]345[P@@]61[Zr]1784[P@]42[Zr]29%10[Ru]6P689[Ru]8[P@]51[Ru]3[P@@]17[Ru@]42[Zr]%10681\nP (4c) [Zr@@]123[Ru@]45[Zr]6783[Zr]39%102[Ru@]21[Ru@]14[Zr]4%1156[Zr]5321P794[Ru]8%10%115", "cif_p1": "data_ZrPRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 6.48\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPRu\n_chemical_formula_sum 'Zr4 P4 Ru4'\n_cell_volume 186.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.75 0.52 0.68 1.0\n Zr Zr5 1 0.25 0.98 0.18 1.0\n Zr Zr6 1 0.75 0.02 0.82 1.0\n Zr Zr7 1 0.25 0.48 0.32 1.0\n P P0 1 0.25 0.72 0.88 1.0\n P P1 1 0.25 0.22 0.62 1.0\n P P2 1 0.75 0.28 0.12 1.0\n P P3 1 0.75 0.78 0.38 1.0\n Ru Ru8 1 0.25 0.35 0.94 1.0\n Ru Ru9 1 0.25 0.85 0.56 1.0\n Ru Ru10 1 0.75 0.15 0.44 1.0\n Ru Ru11 1 0.75 0.65 0.06 1.0\n", "composition": "P4Ru4Zr4", "crystal_llm_rep": "3.9 6.5 7.4\n90 90 90\nZr\n0.75 0.52 0.68\nZr\n0.25 0.98 0.18\nZr\n0.75 0.02 0.82\nZr\n0.25 0.48 0.32\nP\n0.25 0.72 0.88\nP\n0.25 0.22 0.62\nP\n0.75 0.28 0.12\nP\n0.75 0.78 0.38\nRu\n0.25 0.35 0.94\nRu\n0.25 0.85 0.56\nRu\n0.75 0.15 0.44\nRu\n0.75 0.65 0.06", "composition_energy": 1.72, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01550", "zmatrix": "Tm\nTm 1 3.7\nCd 2 3.2 1 90\nCd 1 3.2 2 90 3 180\nCd 3 3.2 1 40 2 -90\nCd 4 3.2 2 40 1 90\nCd 4 3.2 5 30 2 78\nCd 3 3.2 6 30 1 -78", "atoms_params": {}, "local_env": "Cmcm\nTm (2c) [Cd]12345[Tm@]67[Cd@@]82[Cd@@]23[Cd]391[Tm@]14[Cd]4%10%116[Tm]6%1253[Cd]359[Cd@@]92[Cd]286[Cd@@]74[Cd@]%11([Cd]1%10%123)[Cd@]592\nCd (2c) [Cd]1234[Cd]567[Cd]89%101[Cd]1%11%12[Cd@@]%136[Cd@]62[Tm@@]23[Cd]8%116[Tm@@]3%12[Cd@]9([Tm@@]45[Cd@@]%1023)[Tm@@]71%13\nCd (4g) [Cd]12345[Cd]678[Cd]9%101[Cd]1%114[Cd@@]47[Cd]7%123[Cd]326[Tm@@]89[Cd@@]25[Tm@@]%101[Tm]%114%12[Tm@]732", "cif_p1": "data_TmCd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 6.47\n_cell_length_c 6.47\n_cell_angle_alpha 112.43\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmCd3\n_chemical_formula_sum 'Tm2 Cd6'\n_cell_volume 188.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm6 1 0.75 0.37 0.63 1.0\n Tm Tm7 1 0.25 0.63 0.37 1.0\n Cd Cd0 1 0.75 0.82 0.18 1.0\n Cd Cd1 1 0.25 0.18 0.82 1.0\n Cd Cd2 1 0.75 0.31 0.12 1.0\n Cd Cd3 1 0.25 0.69 0.88 1.0\n Cd Cd4 1 0.25 0.12 0.31 1.0\n Cd Cd5 1 0.75 0.88 0.69 1.0\n", "composition": "Cd6Tm2", "crystal_llm_rep": "4.9 6.5 6.5\n112 90 90\nTm\n0.75 0.37 0.63\nTm\n0.25 0.63 0.37\nCd\n0.75 0.82 0.18\nCd\n0.25 0.18 0.82\nCd\n0.75 0.31 0.12\nCd\n0.25 0.69 0.88\nCd\n0.25 0.12 0.31\nCd\n0.75 0.88 0.69", "composition_energy": 1.3800000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01556", "zmatrix": "Zr\nZr 1 8.2\nZr 1 3.7 2 24\nZr 3 3.4 2 47 1 0\nNi 4 2.7 2 47 3 36\nNi 3 2.7 1 47 4 -36\nP 6 2.3 4 63 1 1\nP 5 2.3 3 63 2 -1", "atoms_params": {}, "local_env": "P2_1/m\nZr (2e) [Ni]1P2[Zr@]34[Zr@@]56P1[Zr]1782P245[Zr@]43[Ni]8P1[Ni]7[Zr@]624\nZr (2e) [P]1[Ni]2[Zr@]34[Zr@@]56[Ni]1[Zr]1782[Ni]245[Zr@]43P8[Ni]1P7[Zr@]624\nP (2e) [Zr]1234[Zr]567[Zr]81[Zr]19%104[Ni]4%113[Zr]325[Ni]256[Zr]6781[Zr]9432P%10%1156\nNi (2e) [Zr]123[Zr]4567[Zr]89%101[Zr]1%11%122[Zr]2%1334[Zr]345P568[Ni]7912P%12%134[Zr]%10%1135", "cif_p1": "data_Zr2NiP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 5.27\n_cell_length_c 7.52\n_cell_angle_alpha 110.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2NiP\n_chemical_formula_sum 'Zr4 Ni2 P2'\n_cell_volume 135.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.75 0.21 0.93 1.0\n Zr Zr1 1 0.25 0.79 0.07 1.0\n Zr Zr2 1 0.75 0.21 0.43 1.0\n Zr Zr3 1 0.25 0.79 0.57 1.0\n Ni Ni4 1 0.75 0.64 0.29 1.0\n Ni Ni5 1 0.25 0.36 0.71 1.0\n P P6 1 0.75 0.65 0.79 1.0\n P P7 1 0.25 0.35 0.21 1.0\n", "composition": "Ni2P2Zr4", "crystal_llm_rep": "3.6 5.3 7.5\n110 90 90\nZr\n0.75 0.21 0.93\nZr\n0.25 0.79 0.07\nZr\n0.75 0.21 0.43\nZr\n0.25 0.79 0.57\nNi\n0.75 0.64 0.29\nNi\n0.25 0.36 0.71\nP\n0.75 0.65 0.79\nP\n0.25 0.35 0.21", "composition_energy": 0.9159999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01564", "zmatrix": "Tb\nSi 1 3.2\nSi 1 3.5 2 67\nRu 3 2.4 2 38 1 90\nRu 2 2.4 3 38 4 180", "atoms_params": {}, "local_env": "I4/mmm\nTb (1a) [Si]12[Si]3[Ru]456[Ru]783[Tb]39%104[Ru]4%111[Ru@@]12[Si]2[Ru]%1291[Ru]13%11[Si]4[Si]7[Ru@]38[Ru]6%10([Si]52)[Si]3[Si]%121\nRu (2d) [Tb][Ru]12([Tb])([Si][Tb][Si]1)[Si][Tb][Si]2\nSi (2e) [Tb]1[Ru]234[Ru]561[Si]172[Ru]284[Tb@@]43[Si@@]37[Tb@@]75[Ru]612[Tb]8437", "cif_p1": "data_Tb(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 5.64\n_cell_angle_alpha 111.81\n_cell_angle_beta 111.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(SiRu)2\n_chemical_formula_sum 'Tb1 Si2 Ru2'\n_cell_volume 84.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.26 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Ru Ru2 1 0.75 0.25 0.5 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n", "composition": "Ru2Si2Tb", "crystal_llm_rep": "4.2 4.2 5.6\n111 111 90\nTb\n0.00 0.00 0.00\nSi\n0.63 0.63 0.26\nSi\n0.37 0.37 0.74\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", "composition_energy": 0.38975728155339806, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01568", "zmatrix": "Sc\nSc 1 3.4\nSc 2 5.2 1 109\nSc 3 3.4 1 44 2 -180\nSi 1 2.8 4 23 2 75\nSi 3 2.8 2 23 4 -75\nSi 2 2.8 1 69 6 -134\nSi 4 2.8 3 69 5 134\nSi 5 2.5 6 48 4 -77\nSi 7 2.7 2 63 6 35\nSi 8 2.7 4 63 9 -74\nSi 6 2.5 5 48 2 77\nRh 10 2.4 7 57 12 -38\nRh 11 2.4 8 57 9 38\nRh 12 2.4 5 57 4 -67\nRh 9 2.4 6 57 2 67", "atoms_params": {}, "local_env": "Pnma\nSi (4c) [Sc]12[Si]3[Sc@]45[Rh]672[Sc@@]21[Si]1[Si]8346[Rh]321[Sc@]57[Si]83\nRh (4c) [Sc]12[Si]3[Sc]4[Si]562[Rh@]21[Si@]17[Rh]8935[Sc]321[Rh@@]46[Si@@]93[Si]78\nSi (4c) [Si]12[Sc]3[Rh]456[Sc]1[Rh]176[Si]6824[Rh]235[Si]8[Sc@@]72[Si]16\nSc (4c) [Si]12[Si@@]34[Sc@]56[Rh@]73[Si]389[Rh@@]%102[Rh@@]21[Si@@]1%11[Sc]%12%1343[Si@]5%11[Rh@@]36[Si]79%12[Si]4%133[Rh@@]21[Sc@@]8%104", "cif_p1": "data_ScSi2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 6.34\n_cell_length_c 9.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSi2Rh\n_chemical_formula_sum 'Sc4 Si8 Rh4'\n_cell_volume 245.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc8 1 0.25 0.74 0.18 1.0\n Sc Sc9 1 0.25 0.24 0.32 1.0\n Sc Sc10 1 0.75 0.26 0.82 1.0\n Sc Sc11 1 0.75 0.76 0.68 1.0\n Si Si0 1 0.25 0.73 0.47 1.0\n Si Si1 1 0.75 0.27 0.53 1.0\n Si Si2 1 0.25 0.23 0.03 1.0\n Si Si3 1 0.75 0.77 0.97 1.0\n Si Si4 1 0.25 0.46 0.66 1.0\n Si Si5 1 0.75 0.04 0.16 1.0\n Si Si6 1 0.25 0.96 0.84 1.0\n Si Si7 1 0.75 0.54 0.34 1.0\n Rh Rh12 1 0.75 0.42 0.1 1.0\n Rh Rh13 1 0.25 0.58 0.9 1.0\n Rh Rh14 1 0.75 0.92 0.4 1.0\n Rh Rh15 1 0.25 0.08 0.6 1.0\n", "composition": "Rh4Sc4Si8", "crystal_llm_rep": "4.1 6.3 9.6\n90 90 90\nSc\n0.25 0.74 0.18\nSc\n0.25 0.24 0.32\nSc\n0.75 0.26 0.82\nSc\n0.75 0.76 0.68\nSi\n0.25 0.73 0.47\nSi\n0.75 0.27 0.53\nSi\n0.25 0.23 0.03\nSi\n0.75 0.77 0.97\nSi\n0.25 0.46 0.66\nSi\n0.75 0.04 0.16\nSi\n0.25 0.96 0.84\nSi\n0.75 0.54 0.34\nRh\n0.75 0.42 0.10\nRh\n0.25 0.58 0.90\nRh\n0.75 0.92 0.40\nRh\n0.25 0.08 0.60", "composition_energy": 1.371029126213592, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01576", "zmatrix": "Hf\nHf 1 3.7\nHf 2 3.7 1 60\nHf 2 5.2 1 124 3 -124\nHf 2 3.6 4 45 1 -50\nHf 4 3.7 5 60 2 90\nCo 5 2.7 2 54 1 30\nCo 2 2.7 4 24 5 101\nCo 5 2.7 7 70 6 102\nCo 1 2.8 2 81 8 37\nCo 6 2.8 10 52 5 -83\nCo 2 2.7 8 70 10 78\nSn 10 2.6 11 47 8 30\nSn 7 2.6 1 64 3 -69\nSn 9 2.6 14 57 7 -180\nSn 8 2.6 6 64 4 -69\nSn 6 3.0 4 53 16 -98\nSn 11 2.6 9 34 5 -80", "atoms_params": {}, "local_env": "P-62c\nCo (2b) [Sn]12[Hf@]34[Sn]5[Hf@@]61[Sn]1[Co]7825[Sn]3[Hf@]1([Sn]47)[Sn]68\nCo (4f) [Co]12[Hf@@]34[Sn@@]56[Hf]783[Sn@@]39[Hf@@]%101[Co]1453[Hf@]32[Sn@@]21[Hf]79%10[Hf]6832\nSn (6g) [Co]12[Hf]3[Hf@@]45[Co]673[Sn@@]32[Co]289[Hf@@]1([Hf]2[Co]43)[Hf@]68[Hf@]579\nHf (6h) [Sn]1[Co]2[Sn][Co]345[Hf]672([Co]1[Sn]3)[Co]([Sn]7[Co]6[Sn]4)[Sn]5", "cif_p1": "data_HfCoSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCoSn\n_chemical_formula_sum 'Hf6 Co6 Sn6'\n_cell_volume 313.65\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf12 1 0.01 0.4 0.75 1.0\n Hf Hf13 1 0.6 0.61 0.75 1.0\n Hf Hf14 1 0.39 0.99 0.75 1.0\n Hf Hf15 1 0.99 0.39 0.25 1.0\n Hf Hf16 1 0.61 0.6 0.25 1.0\n Hf Hf17 1 0.4 0.01 0.25 1.0\n Co Co0 1 0.33 0.67 0.47 1.0\n Co Co1 1 0.67 0.33 0.53 1.0\n Co Co2 1 0.33 0.67 0.03 1.0\n Co Co3 1 0.0 0.0 0.75 1.0\n Co Co4 1 0.0 0.0 0.25 1.0\n Co Co5 1 0.67 0.33 0.97 1.0\n Sn Sn6 1 0.27 0.27 0.5 1.0\n Sn Sn7 1 0.0 0.73 0.5 1.0\n Sn Sn8 1 0.0 0.73 0.0 1.0\n Sn Sn9 1 0.73 0.0 0.5 1.0\n Sn Sn10 1 0.73 0.0 0.0 1.0\n Sn Sn11 1 0.27 0.27 0.0 1.0\n", "composition": "Co6Hf6Sn6", "crystal_llm_rep": "7.1 7.1 7.2\n90 90 119\nHf\n0.01 0.40 0.75\nHf\n0.60 0.61 0.75\nHf\n0.39 0.99 0.75\nHf\n0.99 0.39 0.25\nHf\n0.61 0.60 0.25\nHf\n0.40 0.01 0.25\nCo\n0.33 0.67 0.47\nCo\n0.67 0.33 0.53\nCo\n0.33 0.67 0.03\nCo\n0.00 0.00 0.75\nCo\n0.00 0.00 0.25\nCo\n0.67 0.33 0.97\nSn\n0.27 0.27 0.50\nSn\n0.00 0.73 0.50\nSn\n0.00 0.73 0.00\nSn\n0.73 0.00 0.50\nSn\n0.73 0.00 0.00\nSn\n0.27 0.27 0.00", "composition_energy": 3.918, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01595", "zmatrix": "Rb\nRb 1 5.1\nCo 2 4.4 1 79\nCo 3 2.9 1 43 2 98\nCl 2 3.7 4 91 1 91\nCl 2 3.6 1 46 4 137\nCl 3 2.4 4 53 2 -60\nCl 6 3.5 1 60 2 -58\nCl 1 3.7 6 62 7 -72\nCl 4 2.4 7 93 1 -44", "atoms_params": {}, "local_env": "P6_3/mmc\nCo (2a) Cl[Co](Cl)(Cl)(Cl)(Cl)Cl\nRb (2d) Cl[Rb].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[Co][Co]", "cif_p1": "data_RbCoCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.16\n_cell_length_b 7.16\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCoCl3\n_chemical_formula_sum 'Rb2 Co2 Cl6'\n_cell_volume 261.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb8 1 0.33 0.67 0.75 1.0\n Rb Rb9 1 0.67 0.33 0.25 1.0\n Co Co6 1 0.0 0.0 0.0 1.0\n Co Co7 1 0.0 0.0 0.5 1.0\n Cl Cl0 1 0.84 0.16 0.75 1.0\n Cl Cl1 1 0.69 0.84 0.25 1.0\n Cl Cl2 1 0.16 0.31 0.25 1.0\n Cl Cl3 1 0.84 0.69 0.75 1.0\n Cl Cl4 1 0.16 0.84 0.25 1.0\n Cl Cl5 1 0.31 0.16 0.75 1.0\n", "composition": "Cl6Co2Rb2", "crystal_llm_rep": "7.2 7.2 5.9\n90 90 120\nRb\n0.33 0.67 0.75\nRb\n0.67 0.33 0.25\nCo\n0.00 0.00 0.00\nCo\n0.00 0.00 0.50\nCl\n0.84 0.16 0.75\nCl\n0.69 0.84 0.25\nCl\n0.16 0.31 0.25\nCl\n0.84 0.69 0.75\nCl\n0.16 0.84 0.25\nCl\n0.31 0.16 0.75", "composition_energy": 1.4700000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01596", "zmatrix": "Hf\nCo 1 3.0\nCo 2 2.6 1 64\nSi 3 2.2 2 54 1 -104\nSi 2 2.2 3 54 1 -76", "atoms_params": {}, "local_env": "I4/mmm\nHf (1a) [Si]12[Co@]34[Co@@]51[Co@@]16[Co@]73[Si@]34[Hf]489%10[Si@]%112[Co@@]2%12[Co@]%13%11[Si@@]39[Co@]3%13[Co@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nCo (2d) [Co]1[Si]234[Hf][Si]56([Hf]2)[Co]2784[Si]41([Hf][Si]8([Co]32)([Hf]4)[Co]6)[Co]57\nSi (2e) [Hf]1[Si]234[Si]5671[Co@]18[Hf@@]93[Hf]3%104[Hf@@]42[Co@]51[Co]7%104[Co]6893", "cif_p1": "data_Hf(CoSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 5.47\n_cell_angle_alpha 109.95\n_cell_angle_beta 109.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf(CoSi)2\n_chemical_formula_sum 'Hf1 Co2 Si2'\n_cell_volume 66.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n Si Si3 1 0.38 0.38 0.76 1.0\n Si Si4 1 0.62 0.62 0.24 1.0\n", "composition": "Co2HfSi2", "crystal_llm_rep": "3.7 3.7 5.5\n109 109 90\nHf\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nSi\n0.38 0.38 0.76\nSi\n0.62 0.62 0.24", "composition_energy": 0.37075728155339804, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01602", "zmatrix": "K\nK 1 3.7\nK 1 3.7 2 60\nBr 1 3.7 2 60 3 71\nO 1 2.6 2 45 3 -55", "atoms_params": {}, "local_env": "Pm-3m\nO (1a) [K]O[K].[K].[K].[K].[K]\nBr (1b) [K][K].[K][K].[K][K].[K][K].[K].[K].[K].[K].[Br]\nK (3d) [O][K].[O]", "cif_p1": "data_K3BrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 5.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3BrO\n_chemical_formula_sum 'K3 Br1 O1'\n_cell_volume 147.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.0 0.0 0.5 1.0\n K K2 1 0.0 0.5 0.0 1.0\n K K3 1 0.5 0.0 0.0 1.0\n Br Br4 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", "composition": "BrK3O", "crystal_llm_rep": "5.3 5.3 5.3\n90 90 90\nK\n0.00 0.00 0.50\nK\n0.00 0.50 0.00\nK\n0.50 0.00 0.00\nBr\n0.50 0.50 0.50\nO\n0.00 0.00 0.00", "composition_energy": 0.416, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01603", "zmatrix": "Hf\nH 1 2.0\nH 1 2.0 2 74", "atoms_params": {}, "local_env": "I4/mmm\nHf (1a) [H].[H].[HfH6]\nH (2d) [HfH].[HfH].[HfH2].[HfH3]", "cif_p1": "data_HfH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27\n_cell_length_b 3.27\n_cell_length_c 3.27\n_cell_angle_alpha 98.5\n_cell_angle_beta 115.22\n_cell_angle_gamma 115.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfH2\n_chemical_formula_sum 'Hf1 H2'\n_cell_volume 26.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.0 0.0 0.0 1.0\n H H0 1 0.5 0.25 0.75 1.0\n H H1 1 0.5 0.75 0.25 1.0\n", "composition": "H2Hf", "crystal_llm_rep": "3.3 3.3 3.3\n98 115 115\nHf\n0.00 0.00 0.00\nH\n0.50 0.25 0.75\nH\n0.50 0.75 0.25", "composition_energy": 0.15999999999999998, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-01608", "zmatrix": "Th\nRu 1 3.0\nRu 1 3.0 2 60\nRu 1 3.0 2 60 3 71\nC 2 2.1 3 45 4 55", "atoms_params": {}, "local_env": "Pm-3m\nTh (1a) [Ru@@]123[Ru@]45[Ru@]63[Ru]378[Ru@@]92[Ru@]21[Ru@@]14[Ru]4%105[Ru]567[Th]6784[Ru]421[Ru]396[Ru]%10574\nC (1b) [Ru][C@]12[Ru@@]34[Ru@]51[Ru]123[Ru]4[Ru]51\nRu (3c) [C][Ru][C]", "cif_p1": "data_ThRu3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThRu3C\n_chemical_formula_sum 'Th1 Ru3 C1'\n_cell_volume 75.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.0 0.5 0.5 1.0\n Ru Ru2 1 0.5 0.5 0.0 1.0\n Ru Ru3 1 0.5 0.0 0.5 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", "composition": "CRu3Th", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTh\n0.00 0.00 0.00\nRu\n0.00 0.50 0.50\nRu\n0.50 0.50 0.00\nRu\n0.50 0.00 0.50\nC\n0.50 0.50 0.50", "composition_energy": 0.299, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01629", "zmatrix": "Tb\nTb 1 3.7\nMn 2 3.1 1 100\nMn 3 2.8 2 63 1 -95\nSi 1 2.9 2 60 3 -153\nSi 3 2.4 4 55 2 -75", "atoms_params": {}, "local_env": "P4/nmm\nMn (2a) [Tb]1234[Tb]567[Si]893[Mn]3%102[Mn]2%11%12%13%149[Mn]9%151[Si]452[Mn]16%11[Tb]249[Si]3%13%15[Tb]3%102[Mn]78%12[Si]%14143\nTb (2c) [Si@@]123[Tb@]45[Tb@]61[Tb@]13[Tb@]24[Si@]23[Mn@]47[Si@@]85[Mn@]54[Si@]46[Tb]6928[Si@@]21[Mn]546[Mn]3792\nSi (2c) [Tb]123[Tb]4567[Tb]892[Tb]2%10%111[Tb]134[Mn]345[Mn]568[Si]6723[Mn]%1014[Mn]9%1156", "cif_p1": "data_TbMnSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbMnSi\n_chemical_formula_sum 'Tb2 Mn2 Si2'\n_cell_volume 110.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.25 0.25 0.67 1.0\n Tb Tb5 1 0.75 0.75 0.33 1.0\n Mn Mn2 1 0.25 0.75 0.0 1.0\n Mn Mn3 1 0.75 0.25 0.0 1.0\n Si Si0 1 0.75 0.75 0.8 1.0\n Si Si1 1 0.25 0.25 0.2 1.0\n", "composition": "Mn2Si2Tb2", "crystal_llm_rep": "3.9 3.9 7.2\n90 90 90\nTb\n0.25 0.25 0.67\nTb\n0.75 0.75 0.33\nMn\n0.25 0.75 0.00\nMn\n0.75 0.25 0.00\nSi\n0.75 0.75 0.80\nSi\n0.25 0.25 0.20", "composition_energy": 0.3107572815533981, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01630", "zmatrix": "Lu\nLu 1 5.4\nLu 1 3.5 2 114\nLu 2 3.5 1 66 3 0\nSi 1 2.9 2 23 4 81\nSi 3 2.9 1 54 5 67\nSi 4 2.9 3 23 1 -81\nSi 2 2.9 4 54 7 -67\nIr 5 2.6 1 72 6 -92\nIr 5 2.5 7 39 6 36\nIr 7 2.5 5 39 8 -36\nIr 7 2.6 4 72 8 92", "atoms_params": {}, "local_env": "Pnma\nLu (4c) [Lu]1234[Ir@]56[Si]784[Ir]49%102[Si]2%113[Ir@@]31[Si]1%126[Lu@]65[Ir]5%13%14[Lu@@]31[Si]13%13[Ir@@]92[Lu]2%143[Ir@]74[Si]652[Lu]8%10%11%121\nSi (4c) [Lu]1234[Lu]567[Lu]81[Ir]193[Lu]3%102[Ir]245[Lu]456[Ir]678[Si]1324[Ir]9%1056\nIr (4c) [Lu]12[Si]3[Lu]4[Si]562[Lu@@]21[Si@]17[Ir]8935[Lu]3521[Lu@]46[Si@@]95[Lu@@]783", "cif_p1": "data_LuSiIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 6.71\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuSiIr\n_chemical_formula_sum 'Lu4 Si4 Ir4'\n_cell_volume 208.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.75 0.51 0.19 1.0\n Lu Lu5 1 0.25 0.99 0.69 1.0\n Lu Lu6 1 0.75 0.01 0.31 1.0\n Lu Lu7 1 0.25 0.49 0.81 1.0\n Si Si0 1 0.25 0.71 0.39 1.0\n Si Si1 1 0.25 0.21 0.11 1.0\n Si Si2 1 0.75 0.29 0.61 1.0\n Si Si3 1 0.75 0.79 0.89 1.0\n Ir Ir8 1 0.25 0.84 0.06 1.0\n Ir Ir9 1 0.25 0.34 0.44 1.0\n Ir Ir10 1 0.75 0.66 0.56 1.0\n Ir Ir11 1 0.75 0.16 0.94 1.0\n", "composition": "Ir4Lu4Si4", "crystal_llm_rep": "4.2 6.7 7.4\n90 90 90\nLu\n0.75 0.51 0.19\nLu\n0.25 0.99 0.69\nLu\n0.75 0.01 0.31\nLu\n0.25 0.49 0.81\nSi\n0.25 0.71 0.39\nSi\n0.25 0.21 0.11\nSi\n0.75 0.29 0.61\nSi\n0.75 0.79 0.89\nIr\n0.25 0.84 0.06\nIr\n0.25 0.34 0.44\nIr\n0.75 0.66 0.56\nIr\n0.75 0.16 0.94", "composition_energy": 0.997514563106796, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01632", "zmatrix": "Tm\nTm 1 3.6\nS 1 2.8 2 107\nO 2 2.2 1 38 3 -137\nO 1 2.2 2 38 4 180", "atoms_params": {}, "local_env": "P-3m1\nS (1a) O1[Tm]2O[Tm]3S452([Tm]1O3)[Tm]1O[Tm]5O[Tm]4O1\nTm (2d) [O][Tm]([S])([S])([O])([O])[O].[S]\nO (2d) [Tm]O[Tm]1O[Tm]O[Tm]O1", "cif_p1": "data_Tm2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 6.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm2SO2\n_chemical_formula_sum 'Tm2 S1 O2'\n_cell_volume 79.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm3 1 0.33 0.67 0.28 1.0\n Tm Tm4 1 0.67 0.33 0.72 1.0\n S S2 1 0.0 0.0 0.0 1.0\n O O0 1 0.33 0.67 0.63 1.0\n O O1 1 0.67 0.33 0.37 1.0\n", "composition": "O2STm2", "crystal_llm_rep": "3.7 3.7 6.5\n90 90 120\nTm\n0.33 0.67 0.28\nTm\n0.67 0.33 0.72\nS\n0.00 0.00 0.00\nO\n0.33 0.67 0.63\nO\n0.67 0.33 0.37", "composition_energy": 0.406, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01640", "zmatrix": "Ca\nCa 1 5.1\nCa 1 4.9 2 86\nCa 1 3.4 2 43 3 -83\nCa 2 3.2 4 59 3 67\nCa 1 3.2 3 41 4 54\nCa 4 3.2 1 60 2 53\nCa 2 3.3 4 63 5 121\nTi 7 3.1 1 59 3 -60\nTi 4 3.1 5 59 8 60\nN 9 1.9 7 52 1 -137\nN 4 2.5 7 51 6 -56\nN 10 1.9 4 52 12 97\nN 9 2.0 7 53 6 7\nN 10 2.0 13 105 8 -84\nN 7 2.5 4 51 2 56\nN 10 2.0 4 53 2 -7\nN 9 2.0 11 105 14 123", "atoms_params": {}, "local_env": "P-1\nN (2i) [Ca][N]([Ti]1[Ca][Ca]1)([Ca])[Ca]\nN (2i) [Ca][N]1([Ca])[Ca][Ca][Ti]1.[Ca]\nN (2i) [Ca][N]1([Ti])[Ca][Ca]1\nN (2i) [Ca][Ti]([N]1([Ca])[Ca][Ca]1)[Ca]\nCa (2i) [N][Ca][N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N].[N].[N]\nCa (2i) [N][Ca][N].[N][Ca].[N].[N]\nTi (2i) [N][Ti]([N])([N])[N]", "cif_p1": "data_Ca4TiN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.0\n_cell_length_b 6.04\n_cell_length_c 9.0\n_cell_angle_alpha 71.67\n_cell_angle_beta 79.5\n_cell_angle_gamma 68.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4TiN4\n_chemical_formula_sum 'Ca8 Ti2 N8'\n_cell_volume 286.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.24 0.95 0.61 1.0\n Ca Ca1 1 0.77 0.58 0.18 1.0\n Ca Ca2 1 0.74 0.23 0.98 1.0\n Ca Ca3 1 0.27 0.52 0.43 1.0\n Ca Ca4 1 0.76 0.05 0.39 1.0\n Ca Ca5 1 0.23 0.42 0.82 1.0\n Ca Ca6 1 0.73 0.48 0.57 1.0\n Ca Ca7 1 0.26 0.77 0.02 1.0\n Ti Ti8 1 0.72 0.85 0.76 1.0\n Ti Ti9 1 0.28 0.15 0.24 1.0\n N N10 1 0.97 0.71 0.61 1.0\n N N11 1 0.51 0.18 0.64 1.0\n N N12 1 0.03 0.29 0.39 1.0\n N N13 1 0.52 0.63 0.8 1.0\n N N14 1 0.12 0.17 0.07 1.0\n N N15 1 0.49 0.82 0.36 1.0\n N N16 1 0.48 0.37 0.2 1.0\n N N17 1 0.88 0.83 0.93 1.0\n", "composition": "Ca8N8Ti2", "crystal_llm_rep": "6.0 6.0 9.0\n71 79 68\nCa\n0.24 0.95 0.61\nCa\n0.77 0.58 0.18\nCa\n0.74 0.23 0.98\nCa\n0.27 0.52 0.43\nCa\n0.76 0.05 0.39\nCa\n0.23 0.42 0.82\nCa\n0.73 0.48 0.57\nCa\n0.26 0.77 0.02\nTi\n0.72 0.85 0.76\nTi\n0.28 0.15 0.24\nN\n0.97 0.71 0.61\nN\n0.51 0.18 0.64\nN\n0.03 0.29 0.39\nN\n0.52 0.63 0.80\nN\n0.12 0.17 0.07\nN\n0.49 0.82 0.36\nN\n0.48 0.37 0.20\nN\n0.88 0.83 0.93", "composition_energy": 2.4899999999999993, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01643", "zmatrix": "Sm\nSm 1 5.3\nCl 2 3.1 1 32\nCl 1 3.1 2 32 3 180\nO 2 2.3 4 71 3 -140\nO 2 2.3 5 75 4 74", "atoms_params": {}, "local_env": "P4/nmm\nO (2a) Cl[Sm]1(Cl)O[Sm]O[Sm]2O[Sm](O1)(Cl)(Cl)O2\nCl (2c) Cl[Sm]1O[Sm](Cl)O[Sm](O[Sm](O1)Cl)Cl.Cl[Sm]\nSm (2c) [O][Sm](Cl)(Cl)([O])([O])[O].[Cl].[Cl].[Cl]", "cif_p1": "data_SmClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 6.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmClO\n_chemical_formula_sum 'Sm2 Cl2 O2'\n_cell_volume 109.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm4 1 0.75 0.75 0.83 1.0\n Sm Sm5 1 0.25 0.25 0.17 1.0\n Cl Cl2 1 0.25 0.25 0.63 1.0\n Cl Cl3 1 0.75 0.75 0.37 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n", "composition": "Cl2O2Sm2", "crystal_llm_rep": "4.0 4.0 6.8\n90 90 90\nSm\n0.75 0.75 0.83\nSm\n0.25 0.25 0.17\nCl\n0.25 0.25 0.63\nCl\n0.75 0.75 0.37\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", "composition_energy": 0.5900000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01659", "zmatrix": "Sc\nSc 1 5.0\nSc 2 3.7 1 72\nNi 1 2.9 2 29 3 -57\nNi 2 2.9 4 97 1 -41\nNi 5 2.6 4 39 2 -106\nNi 4 2.6 1 63 3 42\nGe 6 2.4 5 57 4 -29\nGe 4 2.4 7 57 6 29\nGe 7 2.4 3 57 9 -163\nGe 5 2.4 8 112 6 -97", "atoms_params": {}, "local_env": "Immm\nSc (1c) [Ge][Sc]([Ge])([Ge])([Ge])([Ge])[Ge]\nGe (2g) [Sc]12[Sc@]34[Sc]561[Ni]172[Ge@@]26[Ge@@]63[Sc@@]31[Sc@]17[Ni]452[Sc@]631\nGe (2i) [Sc@@]123[Ni@]45[Ni]673[Ni]382[Ni@@]21[Sc@@]14[Ni]495[Ni]21([Sc@@]634)[Ge@@]789\nSc (2j) [Ge]12[Ni]3[Ge@@]45[Ni]6783[Sc@]39[Ge@]%102[Sc@]21[Ge]1[Ge@]32[Ni]2[Ni]569([Ni]4%10)[Ge@@]82[Ni]71\nNi (4l) [Sc]1[Ge]2[Sc]3[Ge@@]45[Ni@]61[Ge@@]17[Ni]8924[Ni]235[Sc]361[Ni@@]78[Ge@]923", "cif_p1": "data_Sc3(NiGe)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 6.64\n_cell_length_c 7.54\n_cell_angle_alpha 116.12\n_cell_angle_beta 105.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3(NiGe)4\n_chemical_formula_sum 'Sc3 Ni4 Ge4'\n_cell_volume 168.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.87 0.87 0.75 1.0\n Sc Sc1 1 0.13 0.13 0.25 1.0\n Sc Sc2 1 0.0 0.5 0.0 1.0\n Ni Ni3 1 0.68 0.48 0.35 1.0\n Ni Ni4 1 0.32 0.13 0.65 1.0\n Ni Ni5 1 0.32 0.52 0.65 1.0\n Ni Ni6 1 0.68 0.87 0.35 1.0\n Ge Ge7 1 0.78 0.28 0.56 1.0\n Ge Ge8 1 0.22 0.72 0.44 1.0\n Ge Ge9 1 0.5 0.8 0.0 1.0\n Ge Ge10 1 0.5 0.2 1.0 1.0\n", "composition": "Ge4Ni4Sc3", "crystal_llm_rep": "3.9 6.6 7.5\n116 105 90\nSc\n0.87 0.87 0.75\nSc\n0.13 0.13 0.25\nSc\n0.00 0.50 0.00\nNi\n0.68 0.48 0.35\nNi\n0.32 0.13 0.65\nNi\n0.32 0.52 0.65\nNi\n0.68 0.87 0.35\nGe\n0.78 0.28 0.56\nGe\n0.22 0.72 0.44\nGe\n0.50 0.80 0.00\nGe\n0.50 0.20 1.00", "composition_energy": 1.633, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01670", "zmatrix": "Mn\nRe 1 3.9\nRe 2 4.6 1 89\nO 3 1.7 2 48 1 50\nO 2 1.7 4 68 3 0\nO 3 1.8 4 109 5 178\nO 2 1.8 1 9 5 -12\nO 2 1.8 5 109 7 -120\nO 2 1.8 5 109 7 120\nO 3 1.8 4 109 6 120\nO 3 1.8 4 109 10 120", "atoms_params": {}, "local_env": "P-3\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nO (2d) O=[Re]\nRe (2d) [O][Re]([O])([O])[O]\nO (6g) [Mn]O[Re]", "cif_p1": "data_Mn(ReO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 6.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(ReO4)2\n_chemical_formula_sum 'Mn1 Re2 O8'\n_cell_volume 207.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn8 1 0.0 0.0 0.0 1.0\n Re Re9 1 0.33 0.67 0.27 1.0\n Re Re10 1 0.67 0.33 0.73 1.0\n O O0 1 0.67 0.33 0.47 1.0\n O O1 1 0.33 0.67 0.53 1.0\n O O2 1 0.82 0.16 0.82 1.0\n O O3 1 0.16 0.34 0.18 1.0\n O O4 1 0.66 0.82 0.18 1.0\n O O5 1 0.18 0.84 0.18 1.0\n O O6 1 0.84 0.66 0.82 1.0\n O O7 1 0.34 0.18 0.82 1.0\n", "composition": "MnO8Re2", "crystal_llm_rep": "5.9 5.9 6.8\n90 90 119\nMn\n0.00 0.00 0.00\nRe\n0.33 0.67 0.27\nRe\n0.67 0.33 0.73\nO\n0.67 0.33 0.47\nO\n0.33 0.67 0.53\nO\n0.82 0.16 0.82\nO\n0.16 0.34 0.18\nO\n0.66 0.82 0.18\nO\n0.18 0.84 0.18\nO\n0.84 0.66 0.82\nO\n0.34 0.18 0.82", "composition_energy": 0.625, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01672", "zmatrix": "Na\nNa 1 4.3\nB 1 2.9 2 46\nB 2 2.9 1 46 3 180\nH 1 2.5 3 74 4 106\nH 1 2.5 3 74 4 -74\nH 4 1.2 1 53 5 63\nH 3 1.2 1 55 2 -43\nH 1 2.5 7 65 6 82\nH 1 2.5 9 85 6 95\nH 9 2.0 1 66 10 -60\nH 3 1.2 8 110 1 0", "atoms_params": {}, "local_env": "P-42_1c\nNa (2a) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[Na]\nB (2b) [BH4]\nH (8e) [BH]", "cif_p1": "data_NaBH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBH4\n_chemical_formula_sum 'Na2 B2 H8'\n_cell_volume 110.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Na Na1 1 0.0 0.0 0.0 1.0\n B B2 1 0.5 0.5 0.0 1.0\n B B3 1 0.0 0.0 0.5 1.0\n H H4 1 0.99 0.23 0.38 1.0\n H H5 1 0.01 0.77 0.38 1.0\n H H6 1 0.23 0.01 0.62 1.0\n H H7 1 0.49 0.27 0.12 1.0\n H H8 1 0.27 0.51 0.88 1.0\n H H9 1 0.77 0.99 0.62 1.0\n H H10 1 0.73 0.49 0.88 1.0\n H H11 1 0.51 0.73 0.12 1.0\n", "composition": "B2H8Na2", "crystal_llm_rep": "4.3 4.3 5.9\n90 90 90\nNa\n0.50 0.50 0.50\nNa\n0.00 0.00 0.00\nB\n0.50 0.50 0.00\nB\n0.00 0.00 0.50\nH\n0.99 0.23 0.38\nH\n0.01 0.77 0.38\nH\n0.23 0.01 0.62\nH\n0.49 0.27 0.12\nH\n0.27 0.51 0.88\nH\n0.77 0.99 0.62\nH\n0.73 0.49 0.88\nH\n0.51 0.73 0.12", "composition_energy": 0.7720000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01677", "zmatrix": "Pr\nB 1 3.2\nB 2 3.2 1 60\nIr 2 2.3 3 45 1 -90\nIr 2 2.3 4 76 1 -73\nIr 3 2.3 4 76 1 73", "atoms_params": {}, "local_env": "P6/mmm\nPr (1a) [Pr]1[Pr]2345[Ir]6789[Ir]%10%11%124[Ir]4%13%14%15[Pr]%16%17%181[Ir]1%19%20%21[Ir]%22%233([Ir]3%24%252[Ir]2%2656[B@@]59[Ir]74%17([B@@]8%10%14)[Ir]4%265[Ir]%1613([B@]%20%22%24)[B@@]%2524)[B@]1%21[Ir]2%13%18%19[Ir]%11%231[B@]%12%152\nB (2c) [Ir]12[Ir]3[Ir@@]45[Ir@@]62[Ir@@]21[Ir@@]34[B@@]562\nIr (3g) [Ir]12B3[Ir]42B1[Ir]1234B3[Ir]42B1[Ir]34", "cif_p1": "data_PrB2Ir3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 3.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrB2Ir3\n_chemical_formula_sum 'Pr1 B2 Ir3'\n_cell_volume 84.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr2 1 0.0 0.0 0.0 1.0\n B B0 1 0.67 0.33 0.0 1.0\n B B1 1 0.33 0.67 0.0 1.0\n Ir Ir3 1 0.5 0.5 0.5 1.0\n Ir Ir4 1 0.5 0.0 0.5 1.0\n Ir Ir5 1 0.0 0.5 0.5 1.0\n", "composition": "B2Ir3Pr", "crystal_llm_rep": "5.5 5.5 3.2\n90 90 119\nPr\n0.00 0.00 0.00\nB\n0.67 0.33 0.00\nB\n0.33 0.67 0.00\nIr\n0.50 0.50 0.50\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50", "composition_energy": 0.589, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-01681", "zmatrix": "Ca\nZn 1 3.0\nZn 1 3.0 2 108\nN 3 2.1 1 57 2 -62\nN 2 2.1 1 57 4 -100", "atoms_params": {}, "local_env": "P-3m1\nCa (1b) [Zn]1[N][Zn]N([Zn][N]1)[Ca]N1[Zn][N][Zn][N][Zn]1\nN (2d) [Ca]1[Zn@]23[Ca][Zn@]45[Zn@@]62[Zn@]1([N@@]346)[Ca]5\nZn (2d) [Zn]1[N][Zn]2345[N]1([Zn]2[N]5)[Zn]3[N]4", "cif_p1": "data_Ca(ZnN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 6.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(ZnN)2\n_chemical_formula_sum 'Ca1 Zn2 N2'\n_cell_volume 63.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.5 1.0\n Zn Zn1 1 0.67 0.33 0.14 1.0\n Zn Zn2 1 0.33 0.67 0.86 1.0\n N N3 1 0.67 0.33 0.76 1.0\n N N4 1 0.33 0.67 0.24 1.0\n", "composition": "CaN2Zn2", "crystal_llm_rep": "3.5 3.5 6.0\n89 89 119\nCa\n0.00 0.00 0.50\nZn\n0.67 0.33 0.14\nZn\n0.33 0.67 0.86\nN\n0.67 0.33 0.76\nN\n0.33 0.67 0.24", "composition_energy": 0.6239999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01684", "zmatrix": "Ho\nSi 1 3.1\nSi 1 3.8 2 67\nRh 2 2.4 3 37 1 90\nRh 2 2.4 3 37 4 180", "atoms_params": {}, "local_env": "I4/mmm\nHo (1a) [Si]12[Rh@@]34[Rh@@]51[Rh@@]16[Rh@@]73[Si@]34[Ho]489%10[Si@]%112[Rh@@]2%12[Rh@@]%13%11[Si@@]39[Rh@@]3%13[Rh@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Rh]1[Si]234[Ho][Si]56([Ho]2)[Rh]2784[Si]41([Ho][Si]8([Rh]32)([Ho]4)[Rh]6)[Rh]57\nSi (2e) [Ho]1[Si]234[Si]5671[Rh@]18[Ho@@]93[Ho]3%104[Ho@@]42[Rh@]51[Rh]7%104[Rh]6893", "cif_p1": "data_Ho(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 5.75\n_cell_angle_alpha 110.67\n_cell_angle_beta 110.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(SiRh)2\n_chemical_formula_sum 'Ho1 Si2 Rh2'\n_cell_volume 82.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", "composition": "HoRh2Si2", "crystal_llm_rep": "4.1 4.1 5.8\n110 110 90\nHo\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", "composition_energy": 0.38375728155339806, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01688", "zmatrix": "K\nK 1 16.4\nK 1 8.5 2 26\nK 3 7.5 2 59 1 0\nGa 2 5.8 4 44 3 -130\nGa 1 5.8 3 44 4 130\nGa 3 3.9 4 50 2 20\nGa 4 3.9 3 50 1 -20\nSb 6 2.7 1 31 3 72\nSb 5 2.7 2 31 4 -72\nSb 8 2.7 4 66 1 -14\nSb 7 2.7 3 66 2 14\nSb 5 2.7 4 26 10 177\nSb 6 2.7 3 26 9 -177\nSb 7 2.7 2 26 10 -55\nSb 8 2.7 1 26 9 55\nSb 2 3.7 15 83 7 -84\nSb 1 3.7 16 83 8 84\nSb 7 2.7 4 29 11 -7\nSb 8 2.7 19 43 3 -41\nSb 9 2.9 16 42 6 99\nSb 10 2.9 15 42 5 -99\nSb 11 2.9 8 92 16 -31\nSb 12 2.9 7 92 15 31", "atoms_params": {}, "local_env": "Pnma\nSb (4c) [Ga][Sb]([Sb])[Ga].[K][K].[K]\nSb (4c) [Ga][Sb]([Sb])[Sb].[K][K]\nSb (4c) [Ga][Sb]([Sb])[Sb].[K][K]\nK (4c) [K][Sb][K].[Sb][Ga][Sb].[K][Sb].[Sb].[Sb].[Sb].[Sb]\nGa (4c) [Sb][Ga]([Sb])[Sb].[Sb]\nSb (4c) [Sb][Sb]([Sb])[Sb].[Sb].[Sb]", "cif_p1": "data_KGaSb4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 10.57\n_cell_length_c 18.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGaSb4\n_chemical_formula_sum 'K4 Ga4 Sb16'\n_cell_volume 823.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.68 0.93 1.0\n K K1 1 0.25 0.32 0.07 1.0\n K K2 1 0.75 0.18 0.57 1.0\n K K3 1 0.25 0.82 0.43 1.0\n Ga Ga4 1 0.75 0.82 0.13 1.0\n Ga Ga5 1 0.25 0.18 0.87 1.0\n Ga Ga6 1 0.75 0.32 0.37 1.0\n Ga Ga7 1 0.25 0.68 0.63 1.0\n Sb Sb8 1 0.75 0.33 0.9 1.0\n Sb Sb9 1 0.25 0.67 0.1 1.0\n Sb Sb10 1 0.75 0.83 0.6 1.0\n Sb Sb11 1 0.25 0.17 0.4 1.0\n Sb Sb12 1 0.75 0.89 0.27 1.0\n Sb Sb13 1 0.25 0.11 0.73 1.0\n Sb Sb14 1 0.75 0.39 0.23 1.0\n Sb Sb15 1 0.25 0.61 0.77 1.0\n Sb Sb16 1 0.75 0.03 0.05 1.0\n Sb Sb17 1 0.25 0.97 0.95 1.0\n Sb Sb18 1 0.75 0.53 0.45 1.0\n Sb Sb19 1 0.25 0.47 0.55 1.0\n Sb Sb20 1 0.75 0.43 0.75 1.0\n Sb Sb21 1 0.25 0.57 0.25 1.0\n Sb Sb22 1 0.75 0.93 0.75 1.0\n Sb Sb23 1 0.25 0.07 0.25 1.0\n", "composition": "Ga4K4Sb16", "crystal_llm_rep": "4.3 10.6 18.2\n90 90 90\nK\n0.75 0.68 0.93\nK\n0.25 0.32 0.07\nK\n0.75 0.18 0.57\nK\n0.25 0.82 0.43\nGa\n0.75 0.82 0.13\nGa\n0.25 0.18 0.87\nGa\n0.75 0.32 0.37\nGa\n0.25 0.68 0.63\nSb\n0.75 0.33 0.90\nSb\n0.25 0.67 0.10\nSb\n0.75 0.83 0.60\nSb\n0.25 0.17 0.40\nSb\n0.75 0.89 0.27\nSb\n0.25 0.11 0.73\nSb\n0.75 0.39 0.23\nSb\n0.25 0.61 0.77\nSb\n0.75 0.03 0.05\nSb\n0.25 0.97 0.95\nSb\n0.75 0.53 0.45\nSb\n0.25 0.47 0.55\nSb\n0.75 0.43 0.75\nSb\n0.25 0.57 0.25\nSb\n0.75 0.93 0.75\nSb\n0.25 0.07 0.25", "composition_energy": 8.983999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01690", "zmatrix": "Tl\nTl 1 3.7\nTl 2 3.3 1 64\nTl 2 3.7 3 64 1 -180\nAu 1 3.2 3 97 2 177\nAu 5 2.9 3 33 1 110", "atoms_params": {}, "local_env": "I4/mcm\nAu (2a) [Tl][Au]12([Tl])[Tl][Au]342([Tl]1)[Tl][Au]4([Tl]3)([Tl])[Tl]\nTl (4h) [Tl]1[Tl][Au@]23[Tl][Au]1[Au@@]14[Tl]2[Au@]3([Tl]4)[Tl][Tl]1.[Tl]", "cif_p1": "data_Tl2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 6.01\n_cell_length_c 6.01\n_cell_angle_alpha 76.73\n_cell_angle_beta 61.38\n_cell_angle_gamma 61.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2Au\n_chemical_formula_sum 'Tl4 Au2'\n_cell_volume 160.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl2 1 0.15 0.5 0.19 1.0\n Tl Tl3 1 0.35 0.81 0.5 1.0\n Tl Tl4 1 0.65 0.19 0.5 1.0\n Tl Tl5 1 0.85 0.5 0.81 1.0\n Au Au0 1 0.25 0.0 0.0 1.0\n Au Au1 1 0.75 0.0 0.0 1.0\n", "composition": "Au2Tl4", "crystal_llm_rep": "5.8 6.0 6.0\n76 61 61\nTl\n0.15 0.50 0.19\nTl\n0.35 0.81 0.50\nTl\n0.65 0.19 0.50\nTl\n0.85 0.50 0.81\nAu\n0.25 0.00 0.00\nAu\n0.75 0.00 0.00", "composition_energy": 2.7980000000000005, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-01704", "zmatrix": "Li\nLi 1 5.3\nNb 2 3.1 1 147\nNb 1 3.1 2 33 3 60\nO 1 2.1 4 43 2 90\nO 2 2.1 4 43 5 -45\nO 2 2.1 3 43 6 90\nO 3 2.2 7 77 2 137", "atoms_params": {}, "local_env": "P6_3/mmc\nLi (2a) [Li][O].[O].[O].[O].[O].[O]\nNb (2d) [O][Nb]([O])([O])([O])([O])[O]\nO (4f) [Nb]1[Nb][Nb]1.[Li]O[Li].[Li]", "cif_p1": "data_LiNbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 10.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNbO2\n_chemical_formula_sum 'Li2 Nb2 O4'\n_cell_volume 79.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.0 0.0 0.5 1.0\n Nb Nb6 1 0.33 0.67 0.75 1.0\n Nb Nb7 1 0.67 0.33 0.25 1.0\n O O2 1 0.33 0.67 0.12 1.0\n O O3 1 0.33 0.67 0.38 1.0\n O O4 1 0.67 0.33 0.62 1.0\n O O5 1 0.67 0.33 0.88 1.0\n", "composition": "Li2Nb2O4", "crystal_llm_rep": "2.9 2.9 10.6\n90 90 119\nLi\n0.00 0.00 0.00\nLi\n0.00 0.00 0.50\nNb\n0.33 0.67 0.75\nNb\n0.67 0.33 0.25\nO\n0.33 0.67 0.12\nO\n0.33 0.67 0.38\nO\n0.67 0.33 0.62\nO\n0.67 0.33 0.88", "composition_energy": 0.408, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01707", "zmatrix": "Sm\nSm 1 4.7\nS 1 2.9 2 36\nS 2 2.9 1 36 3 -180\nF 2 2.5 4 71 3 145\nF 2 2.5 5 66 4 -77", "atoms_params": {}, "local_env": "P4/nmm\nF (2a) F[Sm]12S[Sm]2S1.F[Sm]1(F)S[Sm](S1)(F)F\nSm (2c) F[Sm]([S])([S])(F)(F)F.[S].[S].[S]\nS (2c) F[Sm]1S[Sm]234[S]1([Sm]S2)([Sm](S3)F)[Sm](S4)(F)F", "cif_p1": "data_SmSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 6.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmSF\n_chemical_formula_sum 'Sm2 S2 F2'\n_cell_volume 105.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm4 1 0.75 0.75 0.77 1.0\n Sm Sm5 1 0.25 0.25 0.23 1.0\n S S2 1 0.25 0.25 0.65 1.0\n S S3 1 0.75 0.75 0.35 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", "composition": "F2S2Sm2", "crystal_llm_rep": "3.9 3.9 6.9\n90 90 90\nSm\n0.75 0.75 0.77\nSm\n0.25 0.25 0.23\nS\n0.25 0.25 0.65\nS\n0.75 0.75 0.35\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", "composition_energy": 0.6640000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01725", "zmatrix": "K\nK 1 3.8\nCu 2 3.5 1 71\nCu 1 3.5 2 71 3 180\nO 3 1.8 2 49 1 -40\nO 4 1.8 1 49 2 40\nO 5 2.7 1 62 3 -132\nO 6 2.7 2 62 4 132", "atoms_params": {}, "local_env": "Cmcm\nCu (2c) [O][Cu]([O])([O])[O]\nK (2c) [O][K].[O].[O].[O].[O].[O]\nO (4f) [Cu]O[Cu]", "cif_p1": "data_KCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 5.49\n_cell_length_c 6.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCuO2\n_chemical_formula_sum 'K2 Cu2 O4'\n_cell_volume 145.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.3 0.75 0.61 1.0\n K K5 1 0.7 0.25 0.39 1.0\n Cu Cu6 1 1.0 0.25 0.99 1.0\n Cu Cu7 1 0.0 0.75 0.01 1.0\n O O0 1 0.89 0.5 0.79 1.0\n O O1 1 0.11 0.5 0.21 1.0\n O O2 1 0.89 1.0 0.79 1.0\n O O3 1 0.11 0.0 0.21 1.0\n", "composition": "Cu2K2O4", "crystal_llm_rep": "4.5 5.5 6.3\n90 111 90\nK\n0.30 0.75 0.61\nK\n0.70 0.25 0.39\nCu\n1.00 0.25 0.99\nCu\n0.00 0.75 0.01\nO\n0.89 0.50 0.79\nO\n0.11 0.50 0.21\nO\n0.89 1.00 0.79\nO\n0.11 0.00 0.21", "composition_energy": 0.32, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-01726", "zmatrix": "Er\nEr 1 9.2\nEr 1 4.6 2 21\nEr 3 3.4 2 61 1 0\nEr 4 3.5 3 92 1 -67\nEr 3 3.5 4 92 2 67\nEr 4 3.4 2 49 3 -68\nEr 3 3.4 1 49 4 68\nPt 3 2.9 8 57 6 78\nPt 4 2.9 7 57 5 -78\nPt 5 2.8 3 29 1 0\nPt 6 2.8 4 29 2 0", "atoms_params": {}, "local_env": "Pnma\nPt (4c) [Er@]123[Er]456[Er]781[Er]193[Pt]3%1068[Er]624[Er@]21[Er]1%106[Er]573[Er@]921\nEr (4c) [Er]1234[Er@]56[Pt]783[Er]39%104[Pt]4%112[Er@]21[Pt]1%125[Er]5%136[Er]79%11%12[Pt]6%13([Er@@]21[Er@]346)[Er@@]8%105\nEr (4c) [Er]12[Pt]3[Er]4[Er]562[Pt@@]21[Er]178[Er]9%10%113[Er@@]3%12[Pt@@]%139[Er]9%11([Er]521[Pt@]469)[Er]8%12%13[Pt@]7%103", "cif_p1": "data_Er2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 7.09\n_cell_length_c 8.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Pt\n_chemical_formula_sum 'Er8 Pt4'\n_cell_volume 293.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.75 0.14 0.92 1.0\n Er Er1 1 0.25 0.86 0.08 1.0\n Er Er2 1 0.75 0.64 0.58 1.0\n Er Er3 1 0.25 0.36 0.42 1.0\n Er Er4 1 0.75 0.01 0.33 1.0\n Er Er5 1 0.25 0.99 0.67 1.0\n Er Er6 1 0.75 0.51 0.17 1.0\n Er Er7 1 0.25 0.49 0.83 1.0\n Pt Pt8 1 0.75 0.74 0.91 1.0\n Pt Pt9 1 0.25 0.26 0.09 1.0\n Pt Pt10 1 0.75 0.24 0.59 1.0\n Pt Pt11 1 0.25 0.76 0.41 1.0\n", "composition": "Er8Pt4", "crystal_llm_rep": "4.7 7.1 8.7\n90 90 90\nEr\n0.75 0.14 0.92\nEr\n0.25 0.86 0.08\nEr\n0.75 0.64 0.58\nEr\n0.25 0.36 0.42\nEr\n0.75 0.01 0.33\nEr\n0.25 0.99 0.67\nEr\n0.75 0.51 0.17\nEr\n0.25 0.49 0.83\nPt\n0.75 0.74 0.91\nPt\n0.25 0.26 0.09\nPt\n0.75 0.24 0.59\nPt\n0.25 0.76 0.41", "composition_energy": 0.37600000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01734", "zmatrix": "Ba\nBa 1 4.3\nPd 1 4.1 2 58\nPd 3 2.9 2 69 1 127\nS 1 3.2 2 52 3 136\nS 3 2.4 4 53 2 57\nS 3 2.4 1 52 2 68\nS 2 3.2 1 52 5 -88", "atoms_params": {}, "local_env": "Cmcm\nPd (2a) S1[Pd]2[Pd]341(S2)S[Pd]4S3\nBa (2c) [S][Ba][S].[S].[S].[S].[S].[S].[S]\nS (4g) [Ba]S1([Ba])[Pd][Pd]1", "cif_p1": "data_BaPdS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 6.39\n_cell_length_c 6.39\n_cell_angle_alpha 115.03\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPdS2\n_chemical_formula_sum 'Ba2 Pd2 S4'\n_cell_volume 212.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.75 0.35 0.65 1.0\n Ba Ba7 1 0.25 0.65 0.35 1.0\n Pd Pd4 1 0.5 0.0 0.0 1.0\n Pd Pd5 1 0.0 0.0 0.0 1.0\n S S0 1 0.75 0.86 0.67 1.0\n S S1 1 0.25 0.14 0.33 1.0\n S S2 1 0.75 0.33 0.14 1.0\n S S3 1 0.25 0.67 0.86 1.0\n", "composition": "Ba2Pd2S4", "crystal_llm_rep": "5.7 6.4 6.4\n115 90 90\nBa\n0.75 0.35 0.65\nBa\n0.25 0.65 0.35\nPd\n0.50 0.00 0.00\nPd\n0.00 0.00 0.00\nS\n0.75 0.86 0.67\nS\n0.25 0.14 0.33\nS\n0.75 0.33 0.14\nS\n0.25 0.67 0.86", "composition_energy": 1.9200000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01747", "zmatrix": "Rb\nRb 1 4.2\nPt 2 3.8 1 90\nPt 2 3.8 3 93 1 90\nPt 4 3.2 3 31 2 129\nS 1 3.7 4 69 2 -125\nS 3 2.4 2 70 5 163\nS 4 2.4 2 70 6 -67\nS 1 3.7 7 57 3 -113", "atoms_params": {}, "local_env": "Fmmm\nPt (1a) [S][Pt]([S])([S])[S]\nPt (2e) [S][Pt]([S])([S])[S]\nRb (2i) [Rb][S@@]1[Pt]S[Pt][S@]([Rb])[Pt]S[Pt]S[Pt](S[Pt]1)[Rb].[S][Rb].[S]\nS (4m) [Pt][S]([Pt])[Pt]", "cif_p1": "data_Rb2Pt3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.4\n_cell_length_b 6.4\n_cell_length_c 7.41\n_cell_angle_alpha 102.9\n_cell_angle_beta 102.9\n_cell_angle_gamma 118.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Pt3S4\n_chemical_formula_sum 'Rb2 Pt3 S4'\n_cell_volume 238.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb4 1 0.35 0.35 0.7 1.0\n Rb Rb5 1 0.65 0.65 0.3 1.0\n Pt Pt6 1 0.0 0.5 0.0 1.0\n Pt Pt7 1 0.5 0.0 0.0 1.0\n Pt Pt8 1 0.0 0.0 0.0 1.0\n S S0 1 0.72 0.06 0.78 1.0\n S S1 1 0.28 0.94 0.22 1.0\n S S2 1 0.94 0.28 0.22 1.0\n S S3 1 0.06 0.72 0.78 1.0\n", "composition": "Pt3Rb2S4", "crystal_llm_rep": "6.4 6.4 7.4\n102 102 118\nRb\n0.35 0.35 0.70\nRb\n0.65 0.65 0.30\nPt\n0.00 0.50 0.00\nPt\n0.50 0.00 0.00\nPt\n0.00 0.00 0.00\nS\n0.72 0.06 0.78\nS\n0.28 0.94 0.22\nS\n0.94 0.28 0.22\nS\n0.06 0.72 0.78", "composition_energy": 1.4160000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01761", "zmatrix": "Ba\nBa 1 3.9\nZn 1 3.6 2 74\nN 1 2.7 2 50 3 -180\nN 3 1.8 2 0 1 180", "atoms_params": {}, "local_env": "I4/mmm\nZn (1a) [N][Zn][N]\nBa (2e) [N][Ba][N].[N].[N].[N]\nN (2e) [N][Zn]", "cif_p1": "data_Ba2ZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 7.18\n_cell_angle_alpha 107.1\n_cell_angle_beta 107.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2ZnN2\n_chemical_formula_sum 'Ba2 Zn1 N2'\n_cell_volume 116.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.66 0.66 0.31 1.0\n Ba Ba4 1 0.34 0.34 0.69 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n N N0 1 0.86 0.86 0.72 1.0\n N N1 1 0.14 0.14 0.28 1.0\n", "composition": "Ba2N2Zn", "crystal_llm_rep": "4.2 4.2 7.2\n107 107 89\nBa\n0.66 0.66 0.31\nBa\n0.34 0.34 0.69\nZn\n0.00 0.00 0.00\nN\n0.86 0.86 0.72\nN\n0.14 0.14 0.28", "composition_energy": 0.99, "geometry_energy": 0.4}, {"mbid": "mb-log-gvrh-01762", "zmatrix": "Ce\nSi 1 3.1\nSi 1 3.8 2 67\nRh 2 2.4 3 37 1 90\nRh 3 2.4 2 37 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nCe (1a) [Si]12[Rh@@]34[Rh@@]51[Rh@]16[Rh@]73[Si@]34[Ce]489%10[Si@]%112[Rh@@]2%12[Rh@]%13%11[Si@@]39[Rh@@]3%13[Rh@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Rh]1[Si]234[Rh][Si]567[Rh]89%104[Si]1([Ce]5)([Ce]6)[Rh]8[Si]9([Ce]2)([Ce]3)[Rh]7%10\nSi (2e) [Ce]1[Si]234[Si]5671[Rh@]18[Ce@@]93[Ce]3%104[Ce@@]42[Rh@]51[Rh]7%104[Rh]6893", "cif_p1": "data_Ce(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 5.83\n_cell_angle_alpha 110.57\n_cell_angle_beta 110.57\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(SiRh)2\n_chemical_formula_sum 'Ce1 Si2 Rh2'\n_cell_volume 85.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", "composition": "CeRh2Si2", "crystal_llm_rep": "4.1 4.1 5.8\n110 110 90\nCe\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", "composition_energy": 0.38975728155339806, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01764", "zmatrix": "Ho\nHo 1 7.9\nP 1 3.8 2 28\nP 3 3.8 2 50 1 0\nO 4 1.6 2 104 3 165\nO 3 1.6 4 76 2 58\nO 3 1.6 1 15 6 0\nO 4 1.6 5 103 6 35\nO 4 1.6 5 113 8 122\nO 3 1.6 6 113 7 -122\nO 3 1.6 10 103 6 122\nO 4 1.6 2 15 9 0", "atoms_params": {}, "local_env": "I4_1/amd\nHo (2a) [O][Ho]([O])([O])([O])([O])[O].[O].[O]\nP (2b) [O]P(=O)([O])[O]\nO (8h) O=[P]", "cif_p1": "data_HoPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.76\n_cell_length_c 5.76\n_cell_angle_alpha 105.95\n_cell_angle_beta 105.95\n_cell_angle_gamma 116.77\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoPO4\n_chemical_formula_sum 'Ho2 P2 O8'\n_cell_volume 145.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho10 1 0.12 0.88 0.25 1.0\n Ho Ho11 1 0.88 0.12 0.75 1.0\n P P8 1 0.38 0.62 0.75 1.0\n P P9 1 0.62 0.38 0.25 1.0\n O O0 1 0.79 0.36 0.08 1.0\n O O1 1 0.71 0.79 0.92 1.0\n O O2 1 0.36 0.79 0.58 1.0\n O O3 1 0.79 0.71 0.42 1.0\n O O4 1 0.29 0.21 0.08 1.0\n O O5 1 0.21 0.64 0.92 1.0\n O O6 1 0.21 0.29 0.58 1.0\n O O7 1 0.64 0.21 0.42 1.0\n", "composition": "Ho2O8P2", "crystal_llm_rep": "5.8 5.8 5.8\n105 105 116\nHo\n0.12 0.88 0.25\nHo\n0.88 0.12 0.75\nP\n0.38 0.62 0.75\nP\n0.62 0.38 0.25\nO\n0.79 0.36 0.08\nO\n0.71 0.79 0.92\nO\n0.36 0.79 0.58\nO\n0.79 0.71 0.42\nO\n0.29 0.21 0.08\nO\n0.21 0.64 0.92\nO\n0.21 0.29 0.58\nO\n0.64 0.21 0.42", "composition_energy": 1.1040000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01766", "zmatrix": "Ti\nTi 1 3.6\nTi 2 3.6 1 161\nGa 1 2.8 2 51 3 -47\nGa 2 2.8 4 101 3 105\nGa 3 2.8 2 51 4 9\nNi 4 2.4 6 48 2 -79\nNi 4 2.5 5 30 1 35\nNi 6 2.5 5 30 3 -35", "atoms_params": {}, "local_env": "P-62m\nNi (1b) [Ga]12[Ti]34[Ga]5[Ti]61[Ga]1[Ni]7825[Ga]3[Ti]1([Ga]47)[Ga]68\nNi (2c) [Ti]12[Ni]3[Ti]456[Ti]783[Ni]39%104[Ga]1[Ti@]12[Ni]2[Ti]71([Ti]692[Ga]53)[Ga]8%10\nGa (3f) [Ni]12[Ga]3[Ni]4[Ti@]56[Ti@]71[Ni@]15[Ti]587[Ti@]72[Ni]235[Ti@@]47[Ti]6182\nTi (3g) [Ga]12[Ni]345[Ga]6[Ti@]71[Ni@@]12[Ti]285([Ni@@]67[Ga]12)[Ni@@]12[Ga]3[Ti]351[Ga]4[Ni@@]83[Ga]25", "cif_p1": "data_TiGaNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 3.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaNi\n_chemical_formula_sum 'Ti3 Ga3 Ni3'\n_cell_volume 125.6\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.61 0.5 1.0\n Ti Ti1 1 0.39 0.39 0.5 1.0\n Ti Ti2 1 0.61 0.0 0.5 1.0\n Ga Ga6 1 0.0 0.27 0.0 1.0\n Ga Ga7 1 0.73 0.73 0.0 1.0\n Ga Ga8 1 0.27 0.0 0.0 1.0\n Ni Ni3 1 0.0 0.0 0.5 1.0\n Ni Ni4 1 0.33 0.67 0.0 1.0\n Ni Ni5 1 0.67 0.33 0.0 1.0\n", "composition": "Ga3Ni3Ti3", "crystal_llm_rep": "6.8 6.8 3.1\n90 90 120\nTi\n0.00 0.61 0.50\nTi\n0.39 0.39 0.50\nTi\n0.61 0.00 0.50\nGa\n0.00 0.27 0.00\nGa\n0.73 0.73 0.00\nGa\n0.27 0.00 0.00\nNi\n0.00 0.00 0.50\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00", "composition_energy": 1.3409999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01782", "zmatrix": "Zr\nZr 1 3.3\nGa 1 2.8 2 97\nGa 1 2.9 3 61 2 -124\nGa 2 2.9 1 59 4 -63\nGa 5 2.7 1 60 2 -74", "atoms_params": {}, "local_env": "Cmmm\nGa (1a) [Ga]1[Zr]234[Zr]561([Ga]2)[Ga][Zr]127([Ga]5)[Ga]6[Zr]1([Ga]3)([Ga]4)([Ga]2)[Ga]7\nGa (1c) [Ga]1[Zr]234[Zr]561([Ga]2)[Ga][Zr]127([Ga]5)[Ga]6[Zr]1([Ga]3)([Ga]4)([Ga]2)[Ga]7\nZr (2i) [Ga][Zr]1([Ga])([Ga])([Ga])[Ga]2[Ga]3[Zr]42[Ga]1[Ga]4[Ga][Zr][Ga]3\nGa (2j) [Ga]1[Zr]2[Ga][Zr]3[Ga][Zr@]45[Ga][Zr]1[Zr@@]12[Ga]2[Zr@@]34[Ga]1[Ga]52", "cif_p1": "data_ZrGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.16\n_cell_length_c 6.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.15\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGa2\n_chemical_formula_sum 'Zr2 Ga4'\n_cell_volume 108.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.65 0.0 0.3 1.0\n Zr Zr5 1 0.35 0.0 0.7 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Ga Ga2 1 0.82 0.5 0.64 1.0\n Ga Ga3 1 0.18 0.5 0.36 1.0\n", "composition": "Ga4Zr2", "crystal_llm_rep": "4.0 4.2 6.8\n90 107 90\nZr\n0.65 0.00 0.30\nZr\n0.35 0.00 0.70\nGa\n0.00 0.00 0.00\nGa\n0.50 0.50 0.00\nGa\n0.82 0.50 0.64\nGa\n0.18 0.50 0.36", "composition_energy": 1.798, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-01784", "zmatrix": "F\nF 1 3.5\nF 2 3.7 1 119\nF 3 3.5 2 61 1 0", "atoms_params": {}, "local_env": "C2/c\nF (4f) FF", "cif_p1": "data_F2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 6.89\n_cell_angle_alpha 84.22\n_cell_angle_beta 84.22\n_cell_angle_gamma 61.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural F2\n_chemical_formula_sum F4\n_cell_volume 76.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n F F0 1 0.91 0.58 0.09 1.0\n F F1 1 0.42 0.09 0.41 1.0\n F F2 1 0.09 0.42 0.91 1.0\n F F3 1 0.58 0.91 0.59 1.0\n", "composition": "F4", "crystal_llm_rep": "3.6 3.6 6.9\n84 84 61\nF\n0.91 0.58 0.09\nF\n0.42 0.09 0.41\nF\n0.09 0.42 0.91\nF\n0.58 0.91 0.59", "composition_energy": 0.2, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-01795", "zmatrix": "Mg\nMg 1 7.1\nMg 1 3.2 2 50\nMg 2 3.2 1 50 3 -180\nMg 3 3.2 1 128 2 87\nMg 4 3.2 2 128 1 -87\nMg 1 3.2 4 28 3 65\nMg 2 3.2 3 28 7 -94\nHg 7 2.9 6 28 8 -67\nHg 8 2.9 5 28 7 67\nHg 8 2.9 4 55 2 -77\nHg 7 2.9 3 55 1 77", "atoms_params": {}, "local_env": "Pnma\nMg (4c) [Hg]1[Mg][Hg@]23[Mg][Hg@]([Mg]1)([Mg]2)[Mg][Hg@@]12[Mg][Hg@@]([Mg]3)([Mg]1)[Mg]2\nMg (4c) [Hg]1[Mg][Hg]2([Mg]1)[Mg][Hg]134[Mg][Hg][Mg][Hg]([Mg]2)([Mg]1)([Mg]3)[Mg]4\nHg (4c) [Mg][Mg][Hg]12([Mg])([Mg][Mg][Mg]1)[Mg][Mg][Mg]2.[Mg]", "cif_p1": "data_Mg2Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 6.18\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Hg\n_chemical_formula_sum 'Mg8 Hg4'\n_cell_volume 260.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.25 0.95 0.71 1.0\n Mg Mg1 1 0.75 0.05 0.29 1.0\n Mg Mg2 1 0.25 0.45 0.79 1.0\n Mg Mg3 1 0.75 0.55 0.21 1.0\n Mg Mg4 1 0.75 0.18 0.94 1.0\n Mg Mg5 1 0.25 0.82 0.06 1.0\n Mg Mg6 1 0.75 0.68 0.56 1.0\n Mg Mg7 1 0.25 0.32 0.44 1.0\n Hg Hg8 1 0.25 0.79 0.38 1.0\n Hg Hg9 1 0.75 0.21 0.62 1.0\n Hg Hg10 1 0.25 0.29 0.12 1.0\n Hg Hg11 1 0.75 0.71 0.88 1.0\n", "composition": "Hg4Mg8", "crystal_llm_rep": "4.7 6.2 9.0\n90 90 90\nMg\n0.25 0.95 0.71\nMg\n0.75 0.05 0.29\nMg\n0.25 0.45 0.79\nMg\n0.75 0.55 0.21\nMg\n0.75 0.18 0.94\nMg\n0.25 0.82 0.06\nMg\n0.75 0.68 0.56\nMg\n0.25 0.32 0.44\nHg\n0.25 0.79 0.38\nHg\n0.75 0.21 0.62\nHg\n0.25 0.29 0.12\nHg\n0.75 0.71 0.88", "composition_energy": 2.428, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01801", "zmatrix": "Nd\nTl 1 3.4", "atoms_params": {}, "local_env": "Pm-3m\nNd (1a) [Nd]1[Tl]2[Nd@@]34[Tl]5[Nd][Tl]6[Nd@]78[Tl]1[Nd@@]12[Tl]4[Nd]26([Tl]3[Nd]5[Tl]82)[Tl]71\nTl (1b) [Nd]12[Tl]3[Nd]451[Nd]1673[Nd@@]32[Tl]2[Nd]89%103[Tl]6[Nd]36%11%10[Nd]%105([Tl]4[Nd]28%10[Tl]13)([Tl]76)[Tl]9%11", "cif_p1": "data_NdTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdTl\n_chemical_formula_sum 'Nd1 Tl1'\n_cell_volume 59.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", "composition": "NdTl", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNd\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", "composition_energy": 0.6900000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-01807", "zmatrix": "Ca\nCa 1 8.7\nCa 2 4.4 1 180\nCa 3 4.3 2 180 1 0\nCa 2 4.3 1 0 3 0\nAl 5 3.1 1 52 2 0\nAl 5 3.1 2 52 6 0\nAl 3 3.2 2 50 7 60\nAl 4 3.2 3 49 8 0\nAl 4 3.2 9 81 3 -180\nSi 7 2.5 2 62 5 75\nSi 8 2.5 2 63 3 74\nSi 10 2.5 4 73 9 -116\nSi 6 2.5 1 62 5 -75\nSi 9 2.4 3 68 4 69", "atoms_params": {}, "local_env": "P3m1\nCa (1a) [Al]1[Si][Al]2[Si][Al]([Si]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nCa (1a) [Al]1[Si][Al]2[Si][Al]([Si]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nCa (1a) [Al]1[Si][Al]2[Si][Al]([Si]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nCa (1a) [Si]1[Al][Si]2[Al][Si]([Al]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nCa (1a) [Si]1[Al][Si]2[Al][Si]([Al]1)[Ca]2.[Si]1=[Al][Si]=[Al][Si]=[Al]1\nAl (1b) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nAl (1b) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nSi (1b) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3\nSi (1b) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3\nSi (1b) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3\nAl (1c) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nAl (1c) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nAl (1c) [Ca][Al]12([Ca])([Ca])[Si]3[Ca][Si]2[Ca][Si]1[Ca]3\nSi (1c) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3\nSi (1c) [Ca][Si]12([Ca])([Ca])[Al]3[Ca][Al]2[Ca][Al]1[Ca]3", "cif_p1": "data_CaAlSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 21.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlSi\n_chemical_formula_sum 'Ca5 Al5 Si5'\n_cell_volume 333.8\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 1.0 1.0\n Ca Ca1 1 0.0 0.0 0.6 1.0\n Ca Ca2 1 0.0 0.0 0.4 1.0\n Ca Ca3 1 0.0 0.0 0.2 1.0\n Ca Ca4 1 0.0 0.0 0.8 1.0\n Al Al5 1 0.33 0.67 0.89 1.0\n Al Al6 1 0.33 0.67 0.71 1.0\n Al Al7 1 0.67 0.33 0.49 1.0\n Al Al8 1 0.67 0.33 0.3 1.0\n Al Al9 1 0.67 0.33 0.11 1.0\n Si Si10 1 0.67 0.33 0.69 1.0\n Si Si11 1 0.33 0.67 0.51 1.0\n Si Si12 1 0.33 0.67 0.09 1.0\n Si Si13 1 0.67 0.33 0.91 1.0\n Si Si14 1 0.33 0.67 0.3 1.0\n", "composition": "Al5Ca5Si5", "crystal_llm_rep": "4.2 4.2 21.8\n90 90 119\nCa\n0.00 0.00 1.00\nCa\n0.00 0.00 0.60\nCa\n0.00 0.00 0.40\nCa\n0.00 0.00 0.20\nCa\n0.00 0.00 0.80\nAl\n0.33 0.67 0.89\nAl\n0.33 0.67 0.71\nAl\n0.67 0.33 0.49\nAl\n0.67 0.33 0.30\nAl\n0.67 0.33 0.11\nSi\n0.67 0.33 0.69\nSi\n0.33 0.67 0.51\nSi\n0.33 0.67 0.09\nSi\n0.67 0.33 0.91\nSi\n0.33 0.67 0.30", "composition_energy": 4.391893203883495, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01812", "zmatrix": "Mg\nMg 1 5.9\nMg 2 3.6 1 51\nMg 1 3.6 2 51 3 180\nTi 2 3.0 3 53 4 -37\nTi 1 3.0 5 52 4 -66\nTi 1 3.0 3 49 6 -103\nTi 2 3.0 4 49 5 103\nN 6 1.9 3 32 2 0\nN 5 1.9 4 32 1 0\nN 1 2.1 7 46 10 113\nN 2 2.1 8 46 9 -113\nN 6 2.0 7 28 1 63\nN 5 2.0 8 28 2 -63\nN 5 2.0 3 46 9 179\nN 6 2.0 4 46 10 -179", "atoms_params": {}, "local_env": "Pnma\nMg (4c) [N][Mg][N].[N].[N].[N]\nTi (4c) [N][Ti]([N])([N])([N])[N]\nN (4c) [Ti]1[Mg][N@]2([Ti]1)[Mg][Ti]2\nN (4c) [Ti][N]1([Ti])[Mg][Mg][Mg]1", "cif_p1": "data_MgTiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.12\n_cell_length_b 7.12\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTiN2\n_chemical_formula_sum 'Mg4 Ti4 N8'\n_cell_volume 186.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.58 0.88 0.94 1.0\n Mg Mg1 1 0.42 0.12 0.44 1.0\n Mg Mg2 1 0.92 0.38 0.44 1.0\n Mg Mg3 1 0.08 0.62 0.94 1.0\n Ti Ti4 1 0.58 0.37 0.94 1.0\n Ti Ti5 1 0.42 0.63 0.44 1.0\n Ti Ti6 1 0.92 0.87 0.44 1.0\n Ti Ti7 1 0.08 0.13 0.94 1.0\n N N8 1 0.57 0.39 0.44 1.0\n N N9 1 0.43 0.61 0.94 1.0\n N N10 1 0.93 0.89 0.94 1.0\n N N11 1 0.07 0.11 0.44 1.0\n N N12 1 0.6 0.86 0.44 1.0\n N N13 1 0.4 0.14 0.94 1.0\n N N14 1 0.9 0.36 0.94 1.0\n N N15 1 0.1 0.64 0.44 1.0\n", "composition": "Mg4N8Ti4", "crystal_llm_rep": "6.1 7.1 4.3\n90 90 90\nMg\n0.58 0.88 0.94\nMg\n0.42 0.12 0.44\nMg\n0.92 0.38 0.44\nMg\n0.08 0.62 0.94\nTi\n0.58 0.37 0.94\nTi\n0.42 0.63 0.44\nTi\n0.92 0.87 0.44\nTi\n0.08 0.13 0.94\nN\n0.57 0.39 0.44\nN\n0.43 0.61 0.94\nN\n0.93 0.89 0.94\nN\n0.07 0.11 0.44\nN\n0.60 0.86 0.44\nN\n0.40 0.14 0.94\nN\n0.90 0.36 0.94\nN\n0.10 0.64 0.44", "composition_energy": 1.0639999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01817", "zmatrix": "Nd\nNd 1 3.9\nNd 2 3.9 1 153\nSn 2 3.3 3 100 1 140\nSn 1 3.3 2 56 4 -89\nSn 5 3.2 3 24 2 -159\nRh 5 2.8 6 55 2 70\nRh 4 2.9 6 30 3 -40\nRh 5 2.9 4 30 2 -112", "atoms_params": {}, "local_env": "P-62m\nRh (1a) [Sn]12[Nd@]34[Sn]5[Nd@@]61[Sn]1[Rh]7825[Sn]3[Nd@@]1([Sn]47)[Sn]68\nRh (2d) [Nd]1234[Nd@]56[Sn@@]71[Nd]185[Nd]594[Nd]4%103[Sn@@]32[Nd]2614[Rh]75%103[Sn@]892\nNd (3f) [Sn]1[Rh]2[Sn][Rh]345[Nd]672([Rh]1[Sn]3)[Rh]([Sn]7[Rh]6[Sn]4)[Sn]5\nSn (3g) [Nd]1234[Nd]567[Sn]81[Rh]193[Nd]3%10%11[Nd]%12%132[Rh]245[Nd]46%12[Rh]53%13[Sn]92[Rh]278[Sn]1%10[Nd]%11452", "cif_p1": "data_NdSnRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSnRh\n_chemical_formula_sum 'Nd3 Sn3 Rh3'\n_cell_volume 203.68\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.59 0.0 1.0\n Nd Nd1 1 0.41 0.41 0.0 1.0\n Nd Nd2 1 0.59 0.0 0.0 1.0\n Sn Sn3 1 0.75 0.75 0.5 1.0\n Sn Sn4 1 0.0 0.25 0.5 1.0\n Sn Sn5 1 0.25 0.0 0.5 1.0\n Rh Rh6 1 0.0 0.0 0.0 1.0\n Rh Rh7 1 0.67 0.33 0.5 1.0\n Rh Rh8 1 0.33 0.67 0.5 1.0\n", "composition": "Nd3Rh3Sn3", "crystal_llm_rep": "7.5 7.5 4.2\n90 90 120\nNd\n0.00 0.59 0.00\nNd\n0.41 0.41 0.00\nNd\n0.59 0.00 0.00\nSn\n0.75 0.75 0.50\nSn\n0.00 0.25 0.50\nSn\n0.25 0.00 0.50\nRh\n0.00 0.00 0.00\nRh\n0.67 0.33 0.50\nRh\n0.33 0.67 0.50", "composition_energy": 1.8899999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01820", "zmatrix": "Er\nSi 1 3.1\nSi 1 3.8 2 67\nRh 2 2.4 3 37 1 90\nRh 3 2.4 2 37 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nEr (1a) [Si]12[Rh@@]34[Rh@]51[Rh@@]16[Rh@@]73[Si@]34[Er]489%10[Si@]%112[Rh@]2%12[Rh@]%13%11[Si@@]39[Rh@@]3%13[Rh@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Rh]1[Si]234[Er][Si]56([Er]2)[Rh]2784[Si]41([Er][Si]8([Rh]32)([Er]4)[Rh]6)[Rh]57\nSi (2e) [Er]1[Si]234[Si]5671[Rh@]18[Er@@]93[Er]3%104[Er@@]42[Rh@]51[Rh]7%104[Rh]6893", "cif_p1": "data_Er(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 5.74\n_cell_angle_alpha 110.69\n_cell_angle_beta 110.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er(SiRh)2\n_chemical_formula_sum 'Er1 Si2 Rh2'\n_cell_volume 81.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", "composition": "ErRh2Si2", "crystal_llm_rep": "4.1 4.1 5.7\n110 110 89\nEr\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", "composition_energy": 0.38375728155339806, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01821", "zmatrix": "V\nSe 1 5.8\nSe 1 2.5 2 44", "atoms_params": {}, "local_env": "P-3m1\nV (1a) [Se][V]([Se])([Se])([Se])([Se])[Se]\nSe (2d) [Se][V]1([Se])[V]2([V]1([Se]2)([Se])[Se])([Se])[Se]", "cif_p1": "data_VSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSe2\n_chemical_formula_sum 'V1 Se2'\n_cell_volume 68.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Se Se1 1 0.67 0.33 0.77 1.0\n Se Se2 1 0.33 0.67 0.23 1.0\n", "composition": "Se2V", "crystal_llm_rep": "3.4 3.4 7.0\n90 90 119\nV\n0.00 0.00 0.00\nSe\n0.67 0.33 0.77\nSe\n0.33 0.67 0.23", "composition_energy": 0.598, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-01825", "zmatrix": "V\nV 1 2.9\nV 2 2.7 1 104\nB 2 2.2 3 55 1 -22\nB 3 2.2 2 55 4 -180\nB 4 1.8 2 66 1 69\nB 5 1.8 3 66 2 139", "atoms_params": {}, "local_env": "Immm\nV (1b) B1=BB2[V@@]3(B1B=B2)B1B=BB3B=B1\nV (2i) B12B3[V]4562B1[V@@]12[V@@]73[B@@]31[V@@]17B6B4B5[V@@]231\nB (2i) [V]12345[B@@]67[B@]82[V@@]23[V]391[V@@]14[V]4568[V]591[B@]73[V@]245\nB (2j) [V]12345[V]678[B@]94[B@]43[B@]56[V@]37[V@@]52[V@@]21[V]893[B@]452", "cif_p1": "data_V3B4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98\n_cell_length_b 3.04\n_cell_length_c 6.95\n_cell_angle_alpha 102.65\n_cell_angle_beta 102.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3B4\n_chemical_formula_sum 'V3 B4'\n_cell_volume 59.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.0 0.0 1.0\n V V1 1 0.19 0.19 0.37 1.0\n V V2 1 0.81 0.81 0.63 1.0\n B B3 1 0.64 0.64 0.27 1.0\n B B4 1 0.36 0.36 0.73 1.0\n B B5 1 0.07 0.57 0.13 1.0\n B B6 1 0.93 0.43 0.87 1.0\n", "composition": "B4V3", "crystal_llm_rep": "3.0 3.0 6.9\n102 102 89\nV\n0.50 0.00 0.00\nV\n0.19 0.19 0.37\nV\n0.81 0.81 0.63\nB\n0.64 0.64 0.27\nB\n0.36 0.36 0.73\nB\n0.07 0.57 0.13\nB\n0.93 0.43 0.87", "composition_energy": 0.768, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01829", "zmatrix": "Li\nIr 1 4.7\nIr 2 2.7 1 32\nIr 3 2.7 2 95 1 -160", "atoms_params": {}, "local_env": "Imm2\nIr (1a) [Li][Ir]1[Ir@]23[Ir][Ir@]42[Ir]23([Ir]31([Li])[Ir][Ir]23([Ir]4)[Li])[Li]\nLi (1b) [Li][Ir]123[Ir]4[Ir]1[Ir@@]14[Ir]4[Ir@]5([Ir]3[Ir]2[Ir@]5([Ir]14)[Li])[Li]\nIr (2d) [Li][Ir@]12[Ir@]3([Li])[Ir@@]45[Ir@]63[Ir@]32[Ir@]21[Ir]1[Ir]5[Ir]1[Ir]4632[Li]", "cif_p1": "data_LiIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.7\n_cell_length_b 4.7\n_cell_length_c 5.16\n_cell_angle_alpha 117.07\n_cell_angle_beta 105.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiIr3\n_chemical_formula_sum 'Li1 Ir3'\n_cell_volume 55.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.02 0.0 1.0\n Ir Ir1 1 0.24 0.93 0.48 1.0\n Ir Ir2 1 0.76 0.45 0.52 1.0\n Ir Ir3 1 0.5 0.5 1.0 1.0\n", "composition": "Ir3Li", "crystal_llm_rep": "2.7 4.7 5.2\n117 105 89\nLi\n1.00 0.02 0.00\nIr\n0.24 0.93 0.48\nIr\n0.76 0.45 0.52\nIr\n0.50 0.50 1.00", "composition_energy": 0.244, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-01839", "zmatrix": "Ga\nGa 1 4.5\nGa 1 2.5 2 59\nGa 2 2.5 1 59 3 180\nGa 3 4.0 1 74 2 114\nGa 4 4.0 2 74 1 -114\nTe 3 2.7 5 43 1 -129\nTe 4 2.7 6 43 2 129\nTe 1 2.7 4 45 8 -35\nTe 2 2.7 3 45 7 35\nTe 1 2.7 5 42 3 -150\nTe 2 2.7 6 42 4 150", "atoms_params": {}, "local_env": "C2/m\nGa (2i) [Ga][Ga]([Te])[Te].[Te]\nGa (2i) [Ga][Ga]([Te])[Te].[Te]\nGa (2i) [Ga][Ga]([Te])[Te].[Te]\nTe (2i) [Ga][Te][Ga].[Ga]\nTe (2i) [Ga][Te][Ga].[Ga]\nTe (2i) [Ga][Te][Ga].[Ga]", "cif_p1": "data_GaTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 9.35\n_cell_length_c 10.82\n_cell_angle_alpha 106.05\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaTe\n_chemical_formula_sum 'Ga6 Te6'\n_cell_volume 392.58\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.14 0.28 0.42 1.0\n Ga Ga1 1 0.86 0.72 0.58 1.0\n Ga Ga2 1 0.24 0.48 0.3 1.0\n Ga Ga3 1 0.76 0.52 0.7 1.0\n Ga Ga4 1 0.56 0.13 0.08 1.0\n Ga Ga5 1 0.44 0.87 0.92 1.0\n Te Te6 1 0.15 0.31 0.05 1.0\n Te Te7 1 0.85 0.69 0.95 1.0\n Te Te8 1 0.16 0.33 0.67 1.0\n Te Te9 1 0.84 0.67 0.33 1.0\n Te Te10 1 0.54 0.09 0.32 1.0\n Te Te11 1 0.46 0.91 0.68 1.0\n", "composition": "Ga6Te6", "crystal_llm_rep": "4.2 9.3 10.8\n106 90 102\nGa\n0.14 0.28 0.42\nGa\n0.86 0.72 0.58\nGa\n0.24 0.48 0.30\nGa\n0.76 0.52 0.70\nGa\n0.56 0.13 0.08\nGa\n0.44 0.87 0.92\nTe\n0.15 0.31 0.05\nTe\n0.85 0.69 0.95\nTe\n0.16 0.33 0.67\nTe\n0.84 0.67 0.33\nTe\n0.54 0.09 0.32\nTe\n0.46 0.91 0.68", "composition_energy": 4.877999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01843", "zmatrix": "Ce\nCe 1 5.7\nAl 1 5.6 2 66\nAl 1 3.2 3 30 2 120\nAl 3 2.9 4 55 1 11\nAl 2 3.3 1 64 5 180\nAl 3 3.0 5 61 2 8\nAl 6 3.0 1 36 2 -141\nAl 8 2.6 6 64 2 8\nAl 7 2.6 9 40 4 32\nNi 6 2.3 10 29 9 -98\nNi 5 2.3 9 29 7 46", "atoms_params": {}, "local_env": "Cmcm\nAl (2b) [Al]1[Ce]2345[Al][Ce]6781[Al]14[Ce]45([Al]2)([Al]3)[Al][Ce]81([Al]6)([Al]7)[Al]4\nAl (2c) [Al][Ce]([Al][Ni]12([Al][Al]2)[Al][Al]1)([Al])([Al])[Al]\nCe (2c) [Al][Ce]123([Al])[Al][Ni]4([Al]1)[Al]1[Ni]([Al]2)([Al]3)[Al]41.[Al].[Al].[Al].[Al].[Al]\nNi (2c) [Al][Ni]1234[Al]5[Al][Ce]675[Al]3[Ce]37([Al]1[Al]23)[Al]46\nAl (4f) [Al][Ni@]12[Al][Ni]3[Al]452([Al]1[Ni@]4([Al]3)[Al])[Ce][Al][Ce]5", "cif_p1": "data_CeAl4Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 6.59\n_cell_length_c 8.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.8\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAl4Ni\n_chemical_formula_sum 'Ce2 Al8 Ni2'\n_cell_volume 211.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce10 1 0.11 0.75 0.23 1.0\n Ce Ce11 1 0.89 0.25 0.77 1.0\n Al Al0 1 0.5 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Al Al2 1 0.08 0.25 0.15 1.0\n Al Al3 1 0.92 0.75 0.85 1.0\n Al Al4 1 0.69 0.05 0.38 1.0\n Al Al5 1 0.31 0.95 0.62 1.0\n Al Al6 1 0.31 0.55 0.62 1.0\n Al Al7 1 0.69 0.45 0.38 1.0\n Ni Ni8 1 0.77 0.75 0.55 1.0\n Ni Ni9 1 0.23 0.25 0.45 1.0\n", "composition": "Al8Ce2Ni2", "crystal_llm_rep": "4.1 6.6 8.1\n90 104 90\nCe\n0.11 0.75 0.23\nCe\n0.89 0.25 0.77\nAl\n0.50 0.00 0.00\nAl\n0.50 0.50 0.00\nAl\n0.08 0.25 0.15\nAl\n0.92 0.75 0.85\nAl\n0.69 0.05 0.38\nAl\n0.31 0.95 0.62\nAl\n0.31 0.55 0.62\nAl\n0.69 0.45 0.38\nNi\n0.77 0.75 0.55\nNi\n0.23 0.25 0.45", "composition_energy": 4.095999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01856", "zmatrix": "Nb\nCu 1 2.8\nCu 1 2.8 2 90\nCu 1 2.8 2 90 3 90\nS 3 4.6 4 65 1 161\nS 5 4.0 2 49 4 -98\nS 5 4.0 6 60 2 60\nS 1 2.3 2 55 4 -45", "atoms_params": {}, "local_env": "P-43m\nNb (1a) [Cu]1[S@]23[Cu][S@]45[Nb]6783[S@]1([Cu]4)[Cu]6[S@]7([Cu]2)[Cu]58\nCu (3d) S1[Nb]2[Cu]341(S2)S[Nb]4S3\nS (4e) [Cu]1[Nb]23S1([Cu]2)[Cu]3", "cif_p1": "data_NbCu3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCu3S4\n_chemical_formula_sum 'Nb1 Cu3 S4'\n_cell_volume 169.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.5 0.0 1.0\n Cu Cu3 1 0.5 0.0 0.0 1.0\n S S4 1 0.76 0.76 0.24 1.0\n S S5 1 0.76 0.24 0.76 1.0\n S S6 1 0.24 0.76 0.76 1.0\n S S7 1 0.24 0.24 0.24 1.0\n", "composition": "Cu3NbS4", "crystal_llm_rep": "5.5 5.5 5.5\n90 90 90\nNb\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.00 0.50 0.00\nCu\n0.50 0.00 0.00\nS\n0.76 0.76 0.24\nS\n0.76 0.24 0.76\nS\n0.24 0.76 0.76\nS\n0.24 0.24 0.24", "composition_energy": 1.1700000000000002, "geometry_energy": 0.625}, {"mbid": "mb-log-gvrh-01859", "zmatrix": "Cs\nCs 1 6.2\nPd 1 4.9 2 51\nI 3 3.1 1 62 2 65\nI 4 2.9 1 101 2 101\nBr 3 2.5 1 51 2 -50\nBr 2 3.9 5 43 4 -103\nBr 1 3.9 4 56 5 -54\nBr 2 3.9 1 37 5 -54", "atoms_params": {}, "local_env": "I4/mmm\nPd (1a) Br[Pd](I)(I)(Br)(Br)Br\nCs (2d) Br[Cs].Br[Cs].Br[Cs].[Br].[Br].[Br].[Br].[Br].[I].[I].[I].[I]\nI (2e) II.[Br].[Br].[Br].[Br].[Pd]\nBr (4h) Br[Pd]", "cif_p1": "data_Cs2Pd(IBr2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.66\n_cell_length_b 7.66\n_cell_length_c 7.66\n_cell_angle_alpha 106.83\n_cell_angle_beta 110.81\n_cell_angle_gamma 110.81\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2Pd(IBr2)2\n_chemical_formula_sum 'Cs2 Pd1 I2 Br4'\n_cell_volume 345.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.75 0.25 1.0\n Cs Cs2 1 0.5 0.25 0.75 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n I I7 1 0.0 0.34 0.34 1.0\n I I8 1 0.0 0.66 0.66 1.0\n Br Br3 1 0.4 0.2 0.2 1.0\n Br Br4 1 0.0 0.2 0.8 1.0\n Br Br5 1 0.0 0.8 0.2 1.0\n Br Br6 1 0.6 0.8 0.8 1.0\n", "composition": "Br4Cs2I2Pd", "crystal_llm_rep": "7.7 7.7 7.7\n106 110 110\nCs\n0.50 0.75 0.25\nCs\n0.50 0.25 0.75\nPd\n0.00 0.00 0.00\nI\n0.00 0.34 0.34\nI\n0.00 0.66 0.66\nBr\n0.40 0.20 0.20\nBr\n0.00 0.20 0.80\nBr\n0.00 0.80 0.20\nBr\n0.60 0.80 0.80", "composition_energy": 1.8199999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01869", "zmatrix": "Sc\nMn 1 7.3\nMn 2 2.7 1 79\nMn 3 2.7 2 120 1 71\nMn 1 3.5 2 29 3 118\nMn 5 2.7 1 67 3 -42\nMn 6 2.7 1 67 4 -42\nSn 3 2.8 4 61 2 17\nSn 6 2.8 7 61 5 -17\nSn 4 2.7 7 35 3 30\nSn 2 2.7 5 35 3 -30\nSn 7 2.7 6 60 1 -66\nSn 5 2.7 6 60 1 66", "atoms_params": {}, "local_env": "P6/mmm\nSc (1a) [Sn][Sc]123([Sn])[Sn]4[Sn]3[Sn][Sn]2[Sn]1[Sn]4\nSn (2c) [Sn]123[Mn]4567[Mn]89%103[Mn]3%114[Sc]4%12%137[Mn]7%14%151[Mn]1%16%172[Sc]68%14([Sn]547)[Sn]9%16[Sc]2%103%17[Mn]%12%151[Sn]%11%132\nSn (2d) [Sn]1[Mn]2345[Sn]6[Mn]7895[Mn]5%103[Sn]2[Sn]2[Mn]3%11%121[Sn@@]47[Mn]1%12([Sn]63)([Mn]2%11([Sn]5)[Sn]1[Sn]8%10)[Sn]9\nSn (2e) [Mn]1234[Sn@]56[Sn@]71[Mn]1892[Sc]2%10%114[Mn]4%1235[Sn@@]36[Mn]56%10%12[Sn@]84[Mn]4892[Sn@@]71[Sn@]18[Mn]%1154[Sn@@]361.[Sn]\nMn (6i) [Sn]1[Mn]234[Mn]56789%10[Mn]%11%121[Sn]18[Sn]36[Mn]347[Sn]25[Sn]9%11[Mn]%10%121[Sn]3", "cif_p1": "data_Sc(MnSn)6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(MnSn)6\n_chemical_formula_sum 'Sc1 Mn6 Sn6'\n_cell_volume 227.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.0 0.75 1.0\n Mn Mn2 1 0.5 0.5 0.75 1.0\n Mn Mn3 1 0.0 0.5 0.75 1.0\n Mn Mn4 1 0.5 0.0 0.25 1.0\n Mn Mn5 1 0.5 0.5 0.25 1.0\n Mn Mn6 1 0.0 0.5 0.25 1.0\n Sn Sn7 1 0.0 0.0 0.67 1.0\n Sn Sn8 1 0.0 0.0 0.33 1.0\n Sn Sn9 1 0.33 0.67 0.5 1.0\n Sn Sn10 1 0.67 0.33 0.5 1.0\n Sn Sn11 1 0.33 0.67 0.0 1.0\n Sn Sn12 1 0.67 0.33 0.0 1.0\n", "composition": "Mn6ScSn6", "crystal_llm_rep": "5.4 5.4 9.0\n90 90 120\nSc\n0.00 0.00 0.00\nMn\n0.50 0.00 0.75\nMn\n0.50 0.50 0.75\nMn\n0.00 0.50 0.75\nMn\n0.50 0.00 0.25\nMn\n0.50 0.50 0.25\nMn\n0.00 0.50 0.25\nSn\n0.00 0.00 0.67\nSn\n0.00 0.00 0.33\nSn\n0.33 0.67 0.50\nSn\n0.67 0.33 0.50\nSn\n0.33 0.67 0.00\nSn\n0.67 0.33 0.00", "composition_energy": 3.4989999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01875", "zmatrix": "Sr\nAl 1 5.4\nAl 2 3.4 1 51\nTe 2 2.7 3 129 1 45\nTe 2 2.7 3 51 1 -45\nTe 3 2.7 2 51 5 180\nTe 3 2.7 6 114 5 122", "atoms_params": {}, "local_env": "I422\nSr (1a) [Te][Sr][Te].[Te].[Te].[Te].[Te].[Te].[Te]\nAl (2c) [Te][Al]([Te])([Te])[Te]\nTe (4j) [Al][Te][Al].[Sr].[Sr]", "cif_p1": "data_Sr(AlTe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.73\n_cell_length_b 6.85\n_cell_length_c 6.85\n_cell_angle_alpha 76.02\n_cell_angle_beta 60.56\n_cell_angle_gamma 60.56\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(AlTe2)2\n_chemical_formula_sum 'Sr1 Al2 Te4'\n_cell_volume 239.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.75 1.0 0.0 1.0\n Al Al0 1 0.25 0.5 0.5 1.0\n Al Al1 1 0.75 0.5 0.5 1.0\n Te Te3 1 0.17 0.5 0.16 1.0\n Te Te4 1 0.33 0.84 0.5 1.0\n Te Te5 1 0.67 0.16 0.5 1.0\n Te Te6 1 0.83 0.5 0.84 1.0\n", "composition": "Al2SrTe4", "crystal_llm_rep": "6.7 6.8 6.8\n76 60 60\nSr\n0.75 1.00 0.00\nAl\n0.25 0.50 0.50\nAl\n0.75 0.50 0.50\nTe\n0.17 0.50 0.16\nTe\n0.33 0.84 0.50\nTe\n0.67 0.16 0.50\nTe\n0.83 0.50 0.84", "composition_energy": 2.8370000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01878", "zmatrix": "Mn\nMn 1 8.2\nV 1 3.7 2 47\nV 3 3.4 2 28 1 -81\nV 1 3.7 3 70 4 55\nV 5 3.4 2 41 4 106\nO 3 1.7 4 87 1 -125\nO 3 1.7 1 19 7 49\nO 4 1.7 7 63 3 174\nO 3 1.8 4 19 7 -175\nO 5 1.7 1 19 8 -166\nO 4 1.8 9 106 10 119\nO 5 1.8 11 109 10 57\nO 4 1.7 2 19 9 -49\nO 6 1.8 5 19 11 66\nO 5 1.7 11 111 13 117\nO 6 1.7 2 19 15 -160\nO 6 1.7 17 111 15 -117", "atoms_params": {}, "local_env": "C2/c\nMn (2e) [O][Mn]([O])([O])([O])([O])[O]\nV (4f) [O][V]([O])([O])[O]\nO (4f) [V]O[Mn]\nO (4f) [V]O[Mn].[Mn]\nO (4f) [V]O[V]", "cif_p1": "data_MnV2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.94\n_cell_length_b 6.94\n_cell_length_c 5.94\n_cell_angle_alpha 74.41\n_cell_angle_beta 105.59\n_cell_angle_gamma 95.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnV2O6\n_chemical_formula_sum 'Mn2 V4 O12'\n_cell_volume 265.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.09 0.09 0.75 1.0\n Mn Mn1 1 0.91 0.91 0.25 1.0\n V V2 1 0.21 0.61 0.76 1.0\n V V3 1 0.39 0.79 0.26 1.0\n V V4 1 0.61 0.21 0.74 1.0\n V V5 1 0.79 0.39 0.24 1.0\n O O6 1 0.04 0.8 0.64 1.0\n O O7 1 0.09 0.38 0.79 1.0\n O O8 1 0.2 0.96 0.14 1.0\n O O9 1 0.36 0.64 0.56 1.0\n O O10 1 0.38 0.09 0.71 1.0\n O O11 1 0.36 0.64 0.06 1.0\n O O12 1 0.64 0.36 0.94 1.0\n O O13 1 0.62 0.91 0.29 1.0\n O O14 1 0.64 0.36 0.44 1.0\n O O15 1 0.8 0.04 0.86 1.0\n O O16 1 0.91 0.62 0.21 1.0\n O O17 1 0.96 0.2 0.36 1.0\n", "composition": "Mn2O12V4", "crystal_llm_rep": "6.9 6.9 5.9\n74 105 95\nMn\n0.09 0.09 0.75\nMn\n0.91 0.91 0.25\nV\n0.21 0.61 0.76\nV\n0.39 0.79 0.26\nV\n0.61 0.21 0.74\nV\n0.79 0.39 0.24\nO\n0.04 0.80 0.64\nO\n0.09 0.38 0.79\nO\n0.20 0.96 0.14\nO\n0.36 0.64 0.56\nO\n0.38 0.09 0.71\nO\n0.36 0.64 0.06\nO\n0.64 0.36 0.94\nO\n0.62 0.91 0.29\nO\n0.64 0.36 0.44\nO\n0.80 0.04 0.86\nO\n0.91 0.62 0.21\nO\n0.96 0.20 0.36", "composition_energy": 0.8100000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01879", "zmatrix": "Co\nCo 1 7.0\nP 1 3.2 2 55\nP 1 3.1 3 112 2 -6\nO 3 1.6 1 120 2 -51\nO 3 1.5 1 22 5 62\nO 4 1.5 1 87 6 84\nO 4 1.6 1 26 7 140\nO 2 1.9 5 36 6 -78\nO 4 1.6 7 109 8 122\nO 2 1.9 9 103 10 -65\nO 2 1.9 9 109 11 -116", "atoms_params": {}, "local_env": "Cc\nP (2a) [O]P(=O)([O])[O]\nCo (2a) [O][Co]([O])([O])[O]\nO (2a) [P]O[Co]\nO (2a) [P]O[Co]\nO (2a) [P]O[Co]\nO (2a) [P]O[Co]", "cif_p1": "data_CoPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 8.77\n_cell_length_c 5.08\n_cell_angle_alpha 76.14\n_cell_angle_beta 63.36\n_cell_angle_gamma 76.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPO4\n_chemical_formula_sum 'Co2 P2 O8'\n_cell_volume 194.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.2 0.25 0.3 1.0\n Co Co1 1 0.8 0.75 0.7 1.0\n P P2 1 0.18 0.63 0.07 1.0\n P P3 1 0.57 0.13 0.68 1.0\n O O4 1 0.06 0.74 0.3 1.0\n O O5 1 0.27 0.46 0.22 1.0\n O O6 1 0.29 0.19 0.94 1.0\n O O7 1 0.47 0.12 0.44 1.0\n O O8 1 0.44 0.69 0.79 1.0\n O O9 1 0.8 0.24 0.56 1.0\n O O10 1 0.94 0.62 0.97 1.0\n O O11 1 0.72 0.96 0.77 1.0\n", "composition": "Co2O8P2", "crystal_llm_rep": "5.1 8.8 5.1\n76 63 76\nCo\n0.20 0.25 0.30\nCo\n0.80 0.75 0.70\nP\n0.18 0.63 0.07\nP\n0.57 0.13 0.68\nO\n0.06 0.74 0.30\nO\n0.27 0.46 0.22\nO\n0.29 0.19 0.94\nO\n0.47 0.12 0.44\nO\n0.44 0.69 0.79\nO\n0.80 0.24 0.56\nO\n0.94 0.62 0.97\nO\n0.72 0.96 0.77", "composition_energy": 1.1180000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01887", "zmatrix": "Na\nNa 1 5.7\nNa 2 5.7 1 180\nY 1 3.8 2 180 3 -90\nCl 2 2.9 1 58 3 10\nCl 2 2.9 5 94 1 47\nCl 2 2.9 5 94 6 -95\nCl 2 2.9 5 86 6 85\nCl 2 2.9 5 86 7 -85\nCl 2 2.9 6 86 7 85", "atoms_params": {}, "local_env": "R-3\nY (1a) Cl[Y](Cl)(Cl)(Cl)(Cl)Cl\nNa (1b) [Na]Cl.[Cl].[Cl].[Cl].[Cl].[Cl]\nNa (2c) [Na]Cl.[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6f) [Na][Y]Cl.[Na].[Na]", "cif_p1": "data_Na3YCl6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 7.52\n_cell_angle_alpha 56.65\n_cell_angle_beta 56.65\n_cell_angle_gamma 56.65\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3YCl6\n_chemical_formula_sum 'Na3 Y1 Cl6'\n_cell_volume 277.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.2 0.2 0.2 1.0\n Na Na1 1 0.5 0.5 0.5 1.0\n Na Na2 1 0.8 0.8 0.8 1.0\n Y Y3 1 0.0 0.0 0.0 1.0\n Cl Cl4 1 0.11 0.37 0.78 1.0\n Cl Cl5 1 0.37 0.78 0.11 1.0\n Cl Cl6 1 0.78 0.11 0.37 1.0\n Cl Cl7 1 0.22 0.89 0.63 1.0\n Cl Cl8 1 0.63 0.22 0.89 1.0\n Cl Cl9 1 0.89 0.63 0.22 1.0\n", "composition": "Cl6Na3Y", "crystal_llm_rep": "7.5 7.5 7.5\n56 56 56\nNa\n0.20 0.20 0.20\nNa\n0.50 0.50 0.50\nNa\n0.80 0.80 0.80\nY\n0.00 0.00 0.00\nCl\n0.11 0.37 0.78\nCl\n0.37 0.78 0.11\nCl\n0.78 0.11 0.37\nCl\n0.22 0.89 0.63\nCl\n0.63 0.22 0.89\nCl\n0.89 0.63 0.22", "composition_energy": 1.5240000000000002, "geometry_energy": 0.2}, {"mbid": "mb-log-gvrh-01888", "zmatrix": "Na\nNa 1 3.4\nNa 2 6.2 1 94\nNa 3 3.4 1 59 2 -180\nNa 3 3.2 4 128 2 -84\nNa 4 3.2 1 31 3 -60\nNa 1 3.2 6 113 2 -125\nNa 2 3.2 6 50 3 -42\nMn 3 3.1 6 48 4 81\nMn 6 3.1 5 29 3 99\nMn 1 3.1 8 48 2 -81\nMn 8 3.1 7 29 1 -99\nN 10 1.7 9 8 3 72\nN 9 1.7 4 53 6 -70\nN 12 1.7 11 8 1 -72\nN 11 1.7 2 53 8 70\nN 9 1.6 14 119 13 180\nN 10 1.6 2 22 6 0\nN 11 1.6 16 119 15 180\nN 12 1.6 4 22 8 0", "atoms_params": {}, "local_env": "Pnma\nN (4c) N#[Mn]\nN (4c) [Mn][N][Mn]\nMn (4c) [N][Mn](=[N])[N]\nNa (4c) [N][Na].[N].[N].[N].[N].[Na]\nNa (4c) [N][Na].[N].[N].[Na].[Na].[Na]", "cif_p1": "data_Na2MnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.07\n_cell_length_b 4.9\n_cell_length_c 10.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2MnN2\n_chemical_formula_sum 'Na8 Mn4 N8'\n_cell_volume 315.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.58 0.25 0.82 1.0\n Na Na1 1 0.08 0.25 0.68 1.0\n Na Na2 1 0.42 0.75 0.18 1.0\n Na Na3 1 0.92 0.75 0.32 1.0\n Na Na4 1 0.18 0.25 0.04 1.0\n Na Na5 1 0.68 0.25 0.46 1.0\n Na Na6 1 0.82 0.75 0.96 1.0\n Na Na7 1 0.32 0.75 0.54 1.0\n Mn Mn8 1 0.73 0.25 0.17 1.0\n Mn Mn9 1 0.23 0.25 0.33 1.0\n Mn Mn10 1 0.27 0.75 0.83 1.0\n Mn Mn11 1 0.77 0.75 0.67 1.0\n N N12 1 0.46 0.25 0.23 1.0\n N N13 1 0.96 0.25 0.27 1.0\n N N14 1 0.54 0.75 0.77 1.0\n N N15 1 0.04 0.75 0.73 1.0\n N N16 1 0.76 0.25 0.02 1.0\n N N17 1 0.26 0.25 0.48 1.0\n N N18 1 0.24 0.75 0.98 1.0\n N N19 1 0.74 0.75 0.52 1.0\n", "composition": "Mn4N8Na8", "crystal_llm_rep": "6.1 4.9 10.6\n90 90 90\nNa\n0.58 0.25 0.82\nNa\n0.08 0.25 0.68\nNa\n0.42 0.75 0.18\nNa\n0.92 0.75 0.32\nNa\n0.18 0.25 0.04\nNa\n0.68 0.25 0.46\nNa\n0.82 0.75 0.96\nNa\n0.32 0.75 0.54\nMn\n0.73 0.25 0.17\nMn\n0.23 0.25 0.33\nMn\n0.27 0.75 0.83\nMn\n0.77 0.75 0.67\nN\n0.46 0.25 0.23\nN\n0.96 0.25 0.27\nN\n0.54 0.75 0.77\nN\n0.04 0.75 0.73\nN\n0.76 0.25 0.02\nN\n0.26 0.25 0.48\nN\n0.24 0.75 0.98\nN\n0.74 0.75 0.52", "composition_energy": 0.8439999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01894", "zmatrix": "Li\nLi 1 5.9\nV 1 5.4 2 81\nV 1 3.6 3 45 2 -55\nF 4 4.5 1 81 3 -86\nF 3 2.0 4 17 1 -105\nF 4 2.0 5 21 6 156\nF 1 1.9 4 23 7 -159\nF 4 2.0 7 90 6 -90\nF 4 2.0 8 89 9 130\nF 4 2.0 8 90 7 -90\nF 2 1.9 10 43 11 156", "atoms_params": {}, "local_env": "P1\nV (1a) F[V](F)(F)(F)(F)F\nV (1a) F[V](F)(F)(F)(F)F\nF (1a) F[V].[V]\nF (1a) F[V].[V]\nF (1a) F[V].[V]\nF (1a) F[V].[V]\nLi (1a) [Li]F.[F].[F].[F]\nLi (1a) [Li]F.[F].[F].[F]\nF (1a) [Li]F.[Li].[V]\nF (1a) [Li]F.[Li].[V]\nF (1a) [Li]F.[Li].[V]\nF (1a) [Li]F.[Li].[V]", "cif_p1": "data_LiVF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 6.52\n_cell_length_c 5.5\n_cell_angle_alpha 87.82\n_cell_angle_beta 90.02\n_cell_angle_gamma 66.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVF4\n_chemical_formula_sum 'Li2 V2 F8'\n_cell_volume 172.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.01 1.0 0.75 1.0\n Li Li1 1 1.0 1.0 0.25 1.0\n V V2 1 0.0 0.5 0.0 1.0\n V V3 1 0.5 0.5 0.5 1.0\n F F4 1 0.05 0.19 0.99 1.0\n F F5 1 0.23 0.43 0.3 1.0\n F F6 1 0.34 0.43 0.8 1.0\n F F7 1 0.23 0.81 0.51 1.0\n F F8 1 0.77 0.19 0.5 1.0\n F F9 1 0.66 0.57 0.2 1.0\n F F10 1 0.77 0.57 0.7 1.0\n F F11 1 0.96 0.81 0.01 1.0\n", "composition": "F8Li2V2", "crystal_llm_rep": "5.2 6.5 5.5\n87 90 66\nLi\n0.01 1.00 0.75\nLi\n1.00 1.00 0.25\nV\n0.00 0.50 0.00\nV\n0.50 0.50 0.50\nF\n0.05 0.19 0.99\nF\n0.23 0.43 0.30\nF\n0.34 0.43 0.80\nF\n0.23 0.81 0.51\nF\n0.77 0.19 0.50\nF\n0.66 0.57 0.20\nF\n0.77 0.57 0.70\nF\n0.96 0.81 0.01", "composition_energy": 0.48199999999999993, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01895", "zmatrix": "Ca\nCa 1 5.8\nCa 1 3.9 2 107\nCa 2 3.9 3 45 1 180\nIn 3 3.4 1 55 4 29\nIn 1 3.4 5 93 2 -59\nIn 4 3.4 5 96 3 -6\nIn 5 3.3 2 42 4 -88\nPd 5 2.8 3 60 1 66\nPd 8 2.8 2 60 4 -66\nPd 5 2.8 7 26 8 55\nPd 8 2.8 6 26 5 -55", "atoms_params": {}, "local_env": "Pnma\nPd (4c) [Ca]1[In]2[In]3[In]1[Pd]1423[Ca][In]4[Ca]1.[Ca].[Ca]\nIn (4c) [Ca]1[Pd]23[Ca][Pd]451[Ca][Pd]16([In]3)[In]5[Pd]([In]2)([Ca]4)([Ca]1)[Ca]6\nCa (4c) [In]1[Pd]2[Ca][Pd@@]34[Ca][Pd]1[In]1[In]5[Pd@]([In]2)([In]3)[Ca][Pd@@]15[In]4", "cif_p1": "data_CaInPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 7.43\n_cell_length_c 8.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaInPd\n_chemical_formula_sum 'Ca4 In4 Pd4'\n_cell_volume 278.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.75 0.53 0.18 1.0\n Ca Ca1 1 0.25 0.97 0.68 1.0\n Ca Ca2 1 0.75 0.03 0.32 1.0\n Ca Ca3 1 0.25 0.47 0.82 1.0\n In In4 1 0.25 0.35 0.44 1.0\n In In5 1 0.25 0.85 0.06 1.0\n In In6 1 0.75 0.15 0.94 1.0\n In In7 1 0.75 0.65 0.56 1.0\n Pd Pd8 1 0.25 0.23 0.13 1.0\n Pd Pd9 1 0.75 0.77 0.87 1.0\n Pd Pd10 1 0.75 0.27 0.63 1.0\n Pd Pd11 1 0.25 0.73 0.37 1.0\n", "composition": "Ca4In4Pd4", "crystal_llm_rep": "4.4 7.4 8.6\n90 89 90\nCa\n0.75 0.53 0.18\nCa\n0.25 0.97 0.68\nCa\n0.75 0.03 0.32\nCa\n0.25 0.47 0.82\nIn\n0.25 0.35 0.44\nIn\n0.25 0.85 0.06\nIn\n0.75 0.15 0.94\nIn\n0.75 0.65 0.56\nPd\n0.25 0.23 0.13\nPd\n0.75 0.77 0.87\nPd\n0.75 0.27 0.63\nPd\n0.25 0.73 0.37", "composition_energy": 3.54, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01897", "zmatrix": "Na\nNa 1 3.8\nH 1 2.5 2 41\nH 1 2.5 2 41 3 180\nH 2 2.5 4 74 3 -119\nH 1 2.5 4 74 3 119\nPd 3 1.7 2 96 1 -96", "atoms_params": {}, "local_env": "I4/mmm\nPd (1a) [PdH4]\nNa (2d) [H].[H].[H].[H].[H].[H].[H].[H].[Na]\nH (4h) [PdH]", "cif_p1": "data_Na2H4Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 115.46\n_cell_angle_beta 115.46\n_cell_angle_gamma 98.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2H4Pd\n_chemical_formula_sum 'Na2 H4 Pd1'\n_cell_volume 95.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.25 0.5 1.0\n Na Na1 1 0.25 0.75 0.5 1.0\n H H2 1 0.22 0.22 0.44 1.0\n H H3 1 0.78 0.78 0.56 1.0\n H H4 1 0.22 0.78 0.0 1.0\n H H5 1 0.78 0.22 0.0 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n", "composition": "H4Na2Pd", "crystal_llm_rep": "5.0 5.0 5.0\n115 115 98\nNa\n0.75 0.25 0.50\nNa\n0.25 0.75 0.50\nH\n0.22 0.22 0.44\nH\n0.78 0.78 0.56\nH\n0.22 0.78 0.00\nH\n0.78 0.22 0.00\nPd\n0.00 0.00 0.00", "composition_energy": 0.284, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01903", "zmatrix": "Ge\nGe 1 5.0\nGe 2 3.2 1 39\nGe 2 3.2 3 77 1 75\nGe 3 5.1 2 74 1 80\nGe 5 3.1 3 73 2 116\nGe 2 4.9 5 60 1 -70\nGe 3 3.1 5 35 6 -63\nGe 4 3.2 2 60 7 -61\nGe 5 3.2 2 37 7 64\nGe 10 3.1 8 35 5 118\nGe 9 4.9 4 72 1 55\nN 9 1.9 2 70 10 -31\nN 4 1.9 9 70 2 172\nN 2 1.9 13 68 10 90\nN 4 1.9 14 106 2 101\nN 1 1.8 3 29 11 -13\nN 6 1.9 5 33 10 -42\nN 6 1.9 8 31 18 -125\nN 1 1.8 17 111 3 -20\nN 9 1.9 14 68 13 -76\nN 3 1.8 2 32 16 -41\nN 10 1.9 5 31 18 133\nN 2 1.9 10 27 11 -7\nN 3 1.8 20 58 17 147\nN 8 1.9 11 32 5 -20\nN 3 1.9 8 33 17 -173\nN 9 1.9 4 32 2 20", "atoms_params": {}, "local_env": "P31c\nN (2a) [Ge]N([Ge])[Ge]\nN (2b) [Ge]N([Ge])[Ge]\nN (6c) [Ge]N([Ge])[Ge]\nN (6c) [Ge]N([Ge])[Ge]\nGe (6c) [N][Ge]([N])([N])[N]\nGe (6c) [N][Ge]([N])([N])[N]", "cif_p1": "data_Ge3N4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.28\n_cell_length_b 8.28\n_cell_length_c 5.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge3N4\n_chemical_formula_sum 'Ge12 N16'\n_cell_volume 355.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.17 0.25 0.02 1.0\n Ge Ge1 1 0.49 0.57 0.73 1.0\n Ge Ge2 1 0.25 0.17 0.52 1.0\n Ge Ge3 1 0.08 0.51 0.73 1.0\n Ge Ge4 1 0.92 0.43 0.23 1.0\n Ge Ge5 1 0.83 0.08 0.52 1.0\n Ge Ge6 1 0.75 0.92 0.02 1.0\n Ge Ge7 1 0.51 0.08 0.23 1.0\n Ge Ge8 1 0.43 0.92 0.73 1.0\n Ge Ge9 1 0.92 0.75 0.52 1.0\n Ge Ge10 1 0.57 0.49 0.23 1.0\n Ge Ge11 1 0.08 0.83 0.02 1.0\n N N12 1 0.68 1.0 0.77 1.0\n N N13 1 0.0 0.68 0.77 1.0\n N N14 1 0.62 0.66 1.0 1.0\n N N15 1 0.04 0.38 1.0 1.0\n N N16 1 0.32 0.32 0.27 1.0\n N N17 1 0.96 0.34 0.5 1.0\n N N18 1 0.68 0.0 0.27 1.0\n N N19 1 0.0 0.0 0.02 1.0\n N N20 1 0.34 0.96 1.0 1.0\n N N21 1 0.32 0.32 0.77 1.0\n N N22 1 1.0 0.68 0.27 1.0\n N N23 1 0.66 0.62 0.5 1.0\n N N24 1 0.0 0.0 0.52 1.0\n N N25 1 0.67 0.33 0.17 1.0\n N N26 1 0.38 0.04 0.5 1.0\n N N27 1 0.33 0.67 0.67 1.0\n", "composition": "Ge12N16", "crystal_llm_rep": "8.3 8.3 6.0\n90 90 120\nGe\n0.17 0.25 0.02\nGe\n0.49 0.57 0.73\nGe\n0.25 0.17 0.52\nGe\n0.08 0.51 0.73\nGe\n0.92 0.43 0.23\nGe\n0.83 0.08 0.52\nGe\n0.75 0.92 0.02\nGe\n0.51 0.08 0.23\nGe\n0.43 0.92 0.73\nGe\n0.92 0.75 0.52\nGe\n0.57 0.49 0.23\nGe\n0.08 0.83 0.02\nN\n0.68 1.00 0.77\nN\n0.00 0.68 0.77\nN\n0.62 0.66 1.00\nN\n0.04 0.38 1.00\nN\n0.32 0.32 0.27\nN\n0.96 0.34 0.50\nN\n0.68 0.00 0.27\nN\n0.00 0.00 0.02\nN\n0.34 0.96 1.00\nN\n0.32 0.32 0.77\nN\n1.00 0.68 0.27\nN\n0.66 0.62 0.50\nN\n0.00 0.00 0.52\nN\n0.67 0.33 0.17\nN\n0.38 0.04 0.50\nN\n0.33 0.67 0.67", "composition_energy": 5.651999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01906", "zmatrix": "Ce\nCo 1 3.1\nCo 2 2.8 1 63\nP 3 2.3 2 53 1 80\nP 2 2.3 3 53 1 100", "atoms_params": {}, "local_env": "I4/mmm\nCe (1a) P12[Co@@]34[Co@@]51[Co@]16[Co@]73[P@]34[Ce]489%10[P@]%112[Co@]2%12[Co@@]%13%11[P@@]39[Co@@]3%13[Co@]%12([P@@]%102[P@@]514)P3[P@@]678\nCo (2d) [Ce]1P234[Ce]P561[Co]1784[Co]3[P@]38[Co]5[Ce][Co@@]61[P@]7([Co]2)[Ce]3\nP (2e) [Ce]1P234P1([Ce]2)([Ce]3)[Ce]4.[Co]1[Co][Co][Co]1", "cif_p1": "data_Ce(CoP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 5.5\n_cell_angle_alpha 110.7\n_cell_angle_beta 110.7\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(CoP)2\n_chemical_formula_sum 'Ce1 Co2 P2'\n_cell_volume 72.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.25 0.75 0.5 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n P P0 1 0.63 0.63 0.26 1.0\n P P1 1 0.37 0.37 0.74 1.0\n", "composition": "CeCo2P2", "crystal_llm_rep": "3.9 3.9 5.5\n110 110 90\nCe\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nP\n0.63 0.63 0.26\nP\n0.37 0.37 0.74", "composition_energy": 0.651, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01917", "zmatrix": "Li\nLi 1 3.1\nLi 2 3.1 1 64\nLi 3 3.1 1 74 2 111\nLi 4 3.1 3 64 2 -65\nTa 3 2.9 2 61 5 -65\nO 1 2.0 2 141 3 -133\nO 1 2.0 2 41 7 0\nO 6 2.0 2 49 5 -49\nO 5 2.0 4 41 3 -133\nO 5 2.0 10 100 9 180", "atoms_params": {}, "local_env": "C2/m\nTa (1a) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta].[Li][Li].[Li][Li]\nLi (1c) [Li][O].[O].[O].[O]\nO (2i) [Li]O[Li].[Li][Li].[Li].[Ta]\nO (2i) [Li]O[Ta].[Li][Li].[Li].[Li]\nLi (2i) [Li][O].[O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O].[O]", "cif_p1": "data_Li5TaO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 5.88\n_cell_angle_alpha 72.63\n_cell_angle_beta 107.37\n_cell_angle_gamma 135.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li5TaO5\n_chemical_formula_sum 'Li5 Ta1 O5'\n_cell_volume 110.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.29 0.71 0.66 1.0\n Li Li1 1 0.31 0.69 0.14 1.0\n Li Li2 1 0.0 0.0 0.5 1.0\n Li Li3 1 0.69 0.31 0.86 1.0\n Li Li4 1 0.71 0.29 0.34 1.0\n Ta Ta5 1 0.0 0.0 0.0 1.0\n O O6 1 0.14 0.86 0.83 1.0\n O O7 1 0.16 0.84 0.32 1.0\n O O8 1 0.5 0.5 0.0 1.0\n O O9 1 0.84 0.16 0.68 1.0\n O O10 1 0.86 0.14 0.17 1.0\n", "composition": "Li5O5Ta", "crystal_llm_rep": "5.3 5.3 5.9\n72 107 135\nLi\n0.29 0.71 0.66\nLi\n0.31 0.69 0.14\nLi\n0.00 0.00 0.50\nLi\n0.69 0.31 0.86\nLi\n0.71 0.29 0.34\nTa\n0.00 0.00 0.00\nO\n0.14 0.86 0.83\nO\n0.16 0.84 0.32\nO\n0.50 0.50 0.00\nO\n0.84 0.16 0.68\nO\n0.86 0.14 0.17", "composition_energy": 0.506, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01934", "zmatrix": "Lu\nLu 1 7.9\nLu 1 4.0 2 12\nIn 1 3.1 3 53 2 -48\nIn 2 3.1 3 53 4 10\nIn 3 3.1 4 100 5 96\nPt 5 2.8 4 50 3 77\nPt 5 2.9 6 30 3 -116\nPt 6 2.9 4 30 1 -37", "atoms_params": {}, "local_env": "P-62m\nPt (1b) [In]12[Lu]34[In]5[Lu]61[In]1[Pt]7825[In]3[Lu]1([In]47)[In]68\nPt (2c) [In]12[Lu@]34[Lu@]51[Lu]167[Pt]89%102[Lu]24([Lu@@]31[In]7%10)[Lu]568[In]92\nIn (3f) [Pt]12[In]3[Pt]4[Lu@]56[Lu@]71[Pt@]15[Lu]587[Lu@]72[Pt]235[Lu@@]47[Lu]6182\nLu (3g) [In]1[Pt]2[In][Pt]345[Lu]672([Pt]1[In]3)[In]([Pt]6[In]5)[Pt]7[In]4", "cif_p1": "data_LuInPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.67\n_cell_length_b 7.67\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuInPt\n_chemical_formula_sum 'Lu3 In3 Pt3'\n_cell_volume 189.78\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.0 0.59 0.5 1.0\n Lu Lu1 1 0.59 0.0 0.5 1.0\n Lu Lu2 1 0.41 0.41 0.5 1.0\n In In3 1 0.0 0.26 0.0 1.0\n In In4 1 0.26 0.0 0.0 1.0\n In In5 1 0.74 0.74 0.0 1.0\n Pt Pt6 1 0.0 0.0 0.5 1.0\n Pt Pt7 1 0.67 0.33 0.0 1.0\n Pt Pt8 1 0.33 0.67 0.0 1.0\n", "composition": "In3Lu3Pt3", "crystal_llm_rep": "7.7 7.7 3.7\n90 90 119\nLu\n0.00 0.59 0.50\nLu\n0.59 0.00 0.50\nLu\n0.41 0.41 0.50\nIn\n0.00 0.26 0.00\nIn\n0.26 0.00 0.00\nIn\n0.74 0.74 0.00\nPt\n0.00 0.00 0.50\nPt\n0.67 0.33 0.00\nPt\n0.33 0.67 0.00", "composition_energy": 2.16, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01935", "zmatrix": "Ho\nHo 1 4.3\nC 1 2.5 2 105\nF 1 2.4 2 33 3 -49\nF 2 2.4 4 62 1 0", "atoms_params": {}, "local_env": "P-3m1\nC (1a) [Ho]1[Ho]2[Ho]3C42[Ho]1[Ho]4[Ho]3\nF (2d) F[Ho](F)F.F[Ho].[Ho][Ho]\nHo (2d) [C][Ho](F)(F)(F)([C])[C].[F]", "cif_p1": "data_Ho2CF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 6.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2CF2\n_chemical_formula_sum 'Ho2 C1 F2'\n_cell_volume 73.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho3 1 0.33 0.67 0.21 1.0\n Ho Ho4 1 0.67 0.33 0.79 1.0\n C C0 1 0.0 0.0 0.0 1.0\n F F1 1 0.67 0.33 0.38 1.0\n F F2 1 0.33 0.67 0.62 1.0\n", "composition": "CF2Ho2", "crystal_llm_rep": "3.6 3.6 6.4\n90 90 119\nHo\n0.33 0.67 0.21\nHo\n0.67 0.33 0.79\nC\n0.00 0.00 0.00\nF\n0.67 0.33 0.38\nF\n0.33 0.67 0.62", "composition_energy": 0.21899999999999997, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01936", "zmatrix": "Ti\nTi 1 2.9\nTi 2 2.9 1 61\nTi 1 2.9 3 61 2 -109\nTi 2 2.9 4 45 3 -90\nTi 5 3.0 3 86 2 -112\nPd 2 2.7 3 61 6 38\nPd 5 2.7 3 61 6 -58\nO 2 2.1 7 96 1 -124\nO 1 2.0 2 45 4 0", "atoms_params": {}, "local_env": "I4/mcm\nTi (2a) [O][Ti]([Pd])([Pd])([Pd])([Pd])[O]\nPd (2b) [Ti@]123[Ti@]45[Ti]6783[Ti]39%102[Ti@@]21[Ti]1%11%125[Ti@@]54[Ti]4%138[Ti@]63[Ti]369[Ti@]21[Ti]%125%136[Pd]7%10%1143\nO (2c) O1[Ti]234[Ti]561[Ti@]12[Ti@@]24[Ti@@]35[Ti@]612\nTi (4h) [O][Ti]([Pd])([Pd])[O]", "cif_p1": "data_Ti3PdO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.72\n_cell_length_b 5.86\n_cell_length_c 5.72\n_cell_angle_alpha 60.83\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.17\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3PdO\n_chemical_formula_sum 'Ti6 Pd2 O2'\n_cell_volume 138.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.71 0.0 0.21 1.0\n Ti Ti1 1 0.21 0.0 0.29 1.0\n Ti Ti2 1 0.75 0.5 0.25 1.0\n Ti Ti3 1 0.79 0.0 0.71 1.0\n Ti Ti4 1 0.29 0.0 0.79 1.0\n Ti Ti5 1 0.25 0.5 0.75 1.0\n Pd Pd6 1 0.25 0.5 0.25 1.0\n Pd Pd7 1 0.75 0.5 0.75 1.0\n O O8 1 0.0 0.0 0.0 1.0\n O O9 1 0.5 0.0 0.5 1.0\n", "composition": "O2Pd2Ti6", "crystal_llm_rep": "5.7 5.9 5.7\n60 90 119\nTi\n0.71 0.00 0.21\nTi\n0.21 0.00 0.29\nTi\n0.75 0.50 0.25\nTi\n0.79 0.00 0.71\nTi\n0.29 0.00 0.79\nTi\n0.25 0.50 0.75\nPd\n0.25 0.50 0.25\nPd\n0.75 0.50 0.75\nO\n0.00 0.00 0.00\nO\n0.50 0.00 0.50", "composition_energy": 0.318, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-01940", "zmatrix": "Li\nLi 1 2.5\nFe 1 2.8 2 73\nO 1 2.0 2 52 3 -132\nO 4 2.8 1 109 2 -131", "atoms_params": {}, "local_env": "Immm\nFe (1d) [O][Fe]([O])([O])[O]\nO (2i) [Li]O[Li].[Fe][Fe].[Li].[Li]\nLi (2j) [Li][O].[O].[O].[O]", "cif_p1": "data_Li2FeO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 139.5\n_cell_angle_beta 148.18\n_cell_angle_gamma 52.4\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeO2\n_chemical_formula_sum 'Li2 Fe1 O2'\n_cell_volume 53.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.29 0.79 0.5 1.0\n Li Li1 1 0.71 0.21 0.5 1.0\n Fe Fe2 1 0.0 0.5 0.5 1.0\n O O3 1 0.35 0.35 0.0 1.0\n O O4 1 0.65 0.65 0.0 1.0\n", "composition": "FeLi2O2", "crystal_llm_rep": "5.4 5.4 5.4\n139 148 52\nLi\n0.29 0.79 0.50\nLi\n0.71 0.21 0.50\nFe\n0.00 0.50 0.50\nO\n0.35 0.35 0.00\nO\n0.65 0.65 0.00", "composition_energy": 0.183, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01952", "zmatrix": "Y\nMg 1 3.3", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [Y][Mg][Y][Mg][Y]1[Mg][Y]([Mg][Y])[Mg][Y]2([Mg]1)[Mg][Y][Mg]2\nMg (1b) [Mg]1[Y@]23[Y@]45[Mg][Y]671[Y@@]12[Y]25([Y]57([Y]784([Y]36([Mg]7)[Mg]8)[Mg]5)[Mg]2)[Mg]1", "cif_p1": "data_YMg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMg\n_chemical_formula_sum 'Y1 Mg1'\n_cell_volume 54.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.0 0.0 0.0 1.0\n Mg Mg0 1 0.5 0.5 0.5 1.0\n", "composition": "MgY", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nY\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50", "composition_energy": 0.183, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-01965", "zmatrix": "Li\nAg 1 2.9\nAg 2 2.9 1 60\nAg 2 2.9 3 60 1 110", "atoms_params": {}, "local_env": "I4/mmm\nLi (1a) [Li][Ag]123[Ag@]45[Ag@]63[Ag@]37[Ag@@]82[Ag@@]21[Ag@]15[Ag@]54[Ag@@]67[Ag@@]45[Ag@@]21[Ag@]384\nAg (1b) [Ag]1[Ag][Ag][Ag]1.[Li][Ag]1([Li])([Li])([Li])[Ag]2[Ag]1[Ag][Ag]2\nAg (2d) [Li][Ag]1[Ag]2[Ag]([Li])[Ag]3[Ag]452[Ag]1[Ag]([Ag]4[Ag]35[Li])[Li]", "cif_p1": "data_LiAg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 5.05\n_cell_angle_alpha 132.11\n_cell_angle_beta 132.11\n_cell_angle_gamma 70.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAg3\n_chemical_formula_sum 'Li1 Ag3'\n_cell_volume 69.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.75 0.25 0.5 1.0\n Ag Ag2 1 0.25 0.75 0.5 1.0\n Ag Ag3 1 0.5 0.5 0.0 1.0\n", "composition": "Ag3Li", "crystal_llm_rep": "5.1 5.1 5.1\n132 132 70\nLi\n0.00 0.00 0.00\nAg\n0.75 0.25 0.50\nAg\n0.25 0.75 0.50\nAg\n0.50 0.50 0.00", "composition_energy": 0.133, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-01977", "zmatrix": "Mg\nBe 1 3.3\nBe 2 2.7 1 100\nAs 2 2.3 3 55 1 36\nAs 3 2.3 2 55 4 -180", "atoms_params": {}, "local_env": "P-3m1\nMg (1a) [As][Mg][As].[As].[As].[As].[As]\nBe (2d) [As][Be][As]1[Be][As][Be][As][Be]1\nAs (2d) [Be][As]([Be])[Be].[Be].[Mg].[Mg].[Mg]", "cif_p1": "data_Mg(BeAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(BeAs)2\n_chemical_formula_sum 'Mg1 Be2 As2'\n_cell_volume 80.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.67 0.33 0.37 1.0\n Be Be2 1 0.33 0.67 0.63 1.0\n As As3 1 0.33 0.67 0.26 1.0\n As As4 1 0.67 0.33 0.74 1.0\n", "composition": "As2Be2Mg", "crystal_llm_rep": "3.8 3.8 6.5\n89 89 120\nMg\n0.00 0.00 0.00\nBe\n0.67 0.33 0.37\nBe\n0.33 0.67 0.63\nAs\n0.33 0.67 0.26\nAs\n0.67 0.33 0.74", "composition_energy": 0.899, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01983", "zmatrix": "Sc\nSc 1 3.2\nSc 1 3.2 2 60\nIn 1 3.2 2 60 3 -71\nC 1 2.3 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [In]12[Sc]345[Sc]671[Sc@]15[Sc@]58[Sc@@]94[Sc]423[Sc@@]26[Sc@]37[Sc@]18[Sc@]13[Sc@]42[Sc@]591\nC (1b) [Sc][C@]12[Sc@@]34[Sc@]51[Sc]123[Sc]4[Sc]51\nSc (3c) [C][Sc][C]", "cif_p1": "data_Sc3InC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3InC\n_chemical_formula_sum 'Sc3 In1 C1'\n_cell_volume 94.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.0 0.5 1.0\n Sc Sc2 1 0.0 0.5 0.5 1.0\n Sc Sc3 1 0.5 0.5 0.0 1.0\n In In4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", "composition": "CInSc3", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSc\n0.50 0.00 0.50\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nIn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", "composition_energy": 0.7609999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-01993", "zmatrix": "Cd\nCd 1 4.2\nSn 1 4.2 2 61\nSn 2 4.2 3 60 1 -72\nP 3 2.5 1 90 4 -91\nP 4 2.5 2 89 1 90\nP 4 2.5 3 35 2 -35\nP 1 2.6 6 58 7 147", "atoms_params": {}, "local_env": "I-42d\nCd (2a) [P][Cd]([P])([P])[P]\nSn (2b) [P][Sn]([P])([P])[P]\nP (4d) [Cd][P]([Sn])([Sn])[Cd]", "cif_p1": "data_CdSnP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.99\n_cell_length_b 5.99\n_cell_length_c 7.23\n_cell_angle_alpha 114.45\n_cell_angle_beta 114.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSnP2\n_chemical_formula_sum 'Cd2 Sn2 P4'\n_cell_volume 210.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd4 1 0.25 0.75 0.5 1.0\n Cd Cd5 1 0.0 0.0 0.0 1.0\n Sn Sn6 1 0.5 0.5 0.0 1.0\n Sn Sn7 1 0.75 0.25 0.5 1.0\n P P0 1 0.87 0.88 0.25 1.0\n P P1 1 0.62 0.13 0.75 1.0\n P P2 1 0.38 0.38 0.25 1.0\n P P3 1 0.12 0.62 0.75 1.0\n", "composition": "Cd2P4Sn2", "crystal_llm_rep": "6.0 6.0 7.2\n114 114 90\nCd\n0.25 0.75 0.50\nCd\n0.00 0.00 0.00\nSn\n0.50 0.50 0.00\nSn\n0.75 0.25 0.50\nP\n0.87 0.88 0.25\nP\n0.62 0.13 0.75\nP\n0.38 0.38 0.25\nP\n0.12 0.62 0.75", "composition_energy": 2.81, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-01999", "zmatrix": "Ho\nAg 1 3.1\nAg 2 3.0 1 61", "atoms_params": {}, "local_env": "I4/mmm\nHo (1a) [Ag]1[Ag]2[Ag]345[Ho]6782[Ag]1([Ag][Ag]58)([Ag]6[Ag]4)[Ag]7[Ag]3\nAg (2e) [Ag]12[Ag]3456[Ho]781[Ag]3[Ho@]13[Ho@@]92[Ag@@]23[Ho]61([Ag]58)[Ho@@]92[Ag]47", "cif_p1": "data_HoAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 5.32\n_cell_angle_alpha 110.61\n_cell_angle_beta 110.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoAg2\n_chemical_formula_sum 'Ho1 Ag2'\n_cell_volume 64.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.0 0.0 0.0 1.0\n Ag Ag0 1 0.33 0.33 0.66 1.0\n Ag Ag1 1 0.67 0.67 0.34 1.0\n", "composition": "Ag2Ho", "crystal_llm_rep": "3.7 3.7 5.3\n110 110 89\nHo\n0.00 0.00 0.00\nAg\n0.33 0.33 0.66\nAg\n0.67 0.67 0.34", "composition_energy": 0.07899999999999999, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-02004", "zmatrix": "Bi\nBi 1 3.8\nPd 1 2.9 2 48\nPd 2 2.9 3 60 1 131", "atoms_params": {}, "local_env": "P6_3/mmc\nPd (2a) [Bi]1[Pd]2[Bi][Pd]341([Bi]2)[Bi][Pd]([Bi]3)[Bi]4\nBi (2c) [Pd][Pd][Bi]1[Pd][Pd]1.[Pd][Pd]", "cif_p1": "data_BiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiPd\n_chemical_formula_sum 'Bi2 Pd2'\n_cell_volume 93.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.67 0.33 0.75 1.0\n Bi Bi1 1 0.33 0.67 0.25 1.0\n Pd Pd2 1 0.0 0.0 0.5 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", "composition": "Bi2Pd2", "crystal_llm_rep": "4.3 4.3 5.8\n90 90 119\nBi\n0.67 0.33 0.75\nBi\n0.33 0.67 0.25\nPd\n0.00 0.00 0.50\nPd\n0.00 0.00 0.00", "composition_energy": 1.1320000000000001, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-02008", "zmatrix": "Cr\nAu 1 4.7\nO 1 2.0 2 110\nO 1 2.0 3 180 2 112", "atoms_params": {}, "local_env": "R-3m\nAu (1a) [O][Au][O]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr].[Cr].[Au]", "cif_p1": "data_CrAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 3.07\n_cell_length_c 6.43\n_cell_angle_alpha 76.17\n_cell_angle_beta 76.17\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAuO2\n_chemical_formula_sum 'Cr1 Au1 O2'\n_cell_volume 50.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n O O2 1 0.89 0.89 0.34 1.0\n O O3 1 0.11 0.11 0.66 1.0\n", "composition": "AuCrO2", "crystal_llm_rep": "3.1 3.1 6.4\n76 76 59\nCr\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.89 0.89 0.34\nO\n0.11 0.11 0.66", "composition_energy": 0.174, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-02017", "zmatrix": "Ba\nAl 1 14.2\nAl 2 3.4 1 0\nB 2 4.2 3 180 1 90\nB 3 4.2 1 0 2 90\nO 2 1.8 4 65 3 137\nO 2 1.8 6 103 4 53\nO 2 1.8 6 103 7 -107\nO 2 1.7 3 0 8 68\nO 3 1.8 9 115 5 -145\nO 3 1.8 10 103 9 127\nO 3 1.8 11 103 10 -107", "atoms_params": {}, "local_env": "R32\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Al]O[Al]\nB (2c) [O]B([O])[O]\nAl (2c) [O][Al]([O])([O])[O]\nO (6f) [B]O[Al]", "cif_p1": "data_BaAl2B2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.81\n_cell_length_b 8.81\n_cell_length_c 8.81\n_cell_angle_alpha 33.34\n_cell_angle_beta 33.34\n_cell_angle_gamma 33.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAl2B2O7\n_chemical_formula_sum 'Ba1 Al2 B2 O7'\n_cell_volume 183.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba11 1 0.0 0.0 0.0 1.0\n Al Al9 1 0.57 0.57 0.57 1.0\n Al Al10 1 0.43 0.43 0.43 1.0\n B B0 1 0.74 0.74 0.74 1.0\n B B1 1 0.26 0.26 0.26 1.0\n O O2 1 0.48 0.96 0.35 1.0\n O O3 1 0.35 0.48 0.96 1.0\n O O4 1 0.96 0.35 0.48 1.0\n O O5 1 0.5 0.5 0.5 1.0\n O O6 1 0.04 0.52 0.65 1.0\n O O7 1 0.65 0.04 0.52 1.0\n O O8 1 0.52 0.65 0.04 1.0\n", "composition": "Al2B2BaO7", "crystal_llm_rep": "8.8 8.8 8.8\n33 33 33\nBa\n0.00 0.00 0.00\nAl\n0.57 0.57 0.57\nAl\n0.43 0.43 0.43\nB\n0.74 0.74 0.74\nB\n0.26 0.26 0.26\nO\n0.48 0.96 0.35\nO\n0.35 0.48 0.96\nO\n0.96 0.35 0.48\nO\n0.50 0.50 0.50\nO\n0.04 0.52 0.65\nO\n0.65 0.04 0.52\nO\n0.52 0.65 0.04", "composition_energy": 2.1540000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02022", "zmatrix": "Ta\nCu 1 2.8\nCu 1 2.8 2 90\nCu 1 2.8 2 90 3 90\nS 3 4.7 4 65 1 162\nS 5 4.1 2 49 4 -97\nS 5 4.1 6 60 2 60\nS 1 2.3 2 55 3 45", "atoms_params": {}, "local_env": "P-43m\nTa (1a) [Cu]1[S@]23[Cu][S@]45[Ta]6783[S@]1([Cu]4)[Cu]6[S@]7([Cu]2)[Cu]58\nCu (3d) S1[Ta]2[Cu]341(S2)S[Ta]4S3\nS (4e) [Cu]1[Ta]23S1([Cu]2)[Cu]3", "cif_p1": "data_TaCu3S4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCu3S4\n_chemical_formula_sum 'Ta1 Cu3 S4'\n_cell_volume 172.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.5 0.0 1.0\n Cu Cu3 1 0.5 0.0 0.0 1.0\n S S4 1 0.76 0.76 0.24 1.0\n S S5 1 0.76 0.24 0.76 1.0\n S S6 1 0.24 0.76 0.76 1.0\n S S7 1 0.24 0.24 0.24 1.0\n", "composition": "Cu3S4Ta", "crystal_llm_rep": "5.6 5.6 5.6\n90 90 90\nTa\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.00 0.50 0.00\nCu\n0.50 0.00 0.00\nS\n0.76 0.76 0.24\nS\n0.76 0.24 0.76\nS\n0.24 0.76 0.76\nS\n0.24 0.24 0.24", "composition_energy": 1.1920000000000002, "geometry_energy": 0.625}, {"mbid": "mb-log-gvrh-02029", "zmatrix": "Li\nLi 1 2.9\nLi 2 2.1 1 68\nN 1 1.9 2 47 3 -69", "atoms_params": {}, "local_env": "P6/mmm\nN (1a) [Li][N]([Li])([Li])[Li].[Li].[Li].[Li].[Li]\nLi (1b) [Li][N].[N]\nLi (2c) [Li][N]([Li])([Li])[Li].[Li]N([Li])[Li].[Li][N][Li].[Li]", "cif_p1": "data_Li3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3N\n_chemical_formula_sum 'Li3 N1'\n_cell_volume 44.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Li Li1 1 0.33 0.67 0.0 1.0\n Li Li2 1 0.67 0.33 0.0 1.0\n N N3 1 0.0 0.0 0.0 1.0\n", "composition": "Li3N", "crystal_llm_rep": "3.7 3.7 3.9\n90 90 120\nLi\n0.00 0.00 0.50\nLi\n0.33 0.67 0.00\nLi\n0.67 0.33 0.00\nN\n0.00 0.00 0.00", "composition_energy": 0.14400000000000002, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-02040", "zmatrix": "Ba\nCd 1 3.7", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [Cd][Ba][Cd]1([Ba][Cd][Ba][Cd][Ba][Cd])[Ba][Cd][Ba][Cd][Ba]1.[Cd]\nCd (1b) [Cd][Ba][Cd][Ba][Cd@]12[Ba][Cd]3[Ba][Cd][Ba][Cd@]([Ba]1)([Ba]2)[Ba]3.[Cd]", "cif_p1": "data_BaCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCd\n_chemical_formula_sum 'Ba1 Cd1'\n_cell_volume 78.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.0 0.0 0.0 1.0\n Cd Cd0 1 0.5 0.5 0.5 1.0\n", "composition": "BaCd", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50", "composition_energy": 0.592, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-02047", "zmatrix": "Al\nAl 1 4.3\nZn 1 4.3 2 61\nTe 1 2.7 2 37 3 40\nTe 1 2.7 4 106 3 61\nTe 4 4.0 5 62 3 -93\nTe 2 2.7 4 107 1 62", "atoms_params": {}, "local_env": "I-4\nZn (1a) [Te][Zn]([Te])([Te])[Te]\nAl (1b) [Te][Al]([Te])([Te])[Te]\nAl (1d) [Te][Al]([Te])([Te])[Te]\nTe (4g) [Al][Te][Al].[Zn]", "cif_p1": "data_Al2ZnTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 7.38\n_cell_angle_alpha 114.39\n_cell_angle_beta 114.39\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2ZnTe4\n_chemical_formula_sum 'Al2 Zn1 Te4'\n_cell_volume 222.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.25 0.75 0.5 1.0\n Al Al1 1 0.5 0.5 0.0 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n Te Te3 1 0.4 0.37 0.27 1.0\n Te Te4 1 0.11 0.6 0.73 1.0\n Te Te5 1 0.63 0.13 0.73 1.0\n Te Te6 1 0.87 0.89 0.27 1.0\n", "composition": "Al2Te4Zn", "crystal_llm_rep": "6.1 6.1 7.4\n114 114 89\nAl\n0.25 0.75 0.50\nAl\n0.50 0.50 0.00\nZn\n0.00 0.00 0.00\nTe\n0.40 0.37 0.27\nTe\n0.11 0.60 0.73\nTe\n0.63 0.13 0.73\nTe\n0.87 0.89 0.27", "composition_energy": 2.7260000000000004, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-02051", "zmatrix": "Pr\nB 1 3.7\nRh 2 2.1 1 55\nRh 2 2.1 1 55 3 -120\nRh 2 2.1 1 55 3 120", "atoms_params": {}, "local_env": "Pm-3m\nPr (1a) [Rh@@]123[Rh@]45[Rh@]63[Rh]378[Rh@]92[Rh@]21[Rh@@]14[Rh]4%105[Rh]567[Pr]6784[Rh]421[Rh]396[Rh]%10574\nB (1b) [Rh][B@]12[Rh@@]34[Rh@]51[Rh]123[Rh]4[Rh]51\nRh (3c) [B][Rh][B]", "cif_p1": "data_PrBRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrBRh3\n_chemical_formula_sum 'Pr1 B1 Rh3'\n_cell_volume 78.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr4 1 0.0 0.0 0.0 1.0\n B B0 1 0.5 0.5 0.5 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.5 1.0\n", "composition": "BPrRh3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nPr\n0.00 0.00 0.00\nB\n0.50 0.50 0.50\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50", "composition_energy": 0.349, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02080", "zmatrix": "Re\nRe 1 3.9\nIr 1 2.7 2 46\nIr 1 2.7 3 61 2 55\nIr 1 2.7 4 61 3 -71\nIr 2 2.7 4 60 1 -56\nIr 2 2.7 3 60 6 56\nIr 2 2.7 6 61 7 -71", "atoms_params": {}, "local_env": "P6_3/mmc\nRe (2d) [Ir]1234[Ir]567[Ir]891[Re]1%1045[Ir]45%11[Ir@@]%122[Ir@@]34[Ir@]27[Ir@]36[Ir@]48[Ir@]9%12[Ir]154[Ir]%10%1123\nIr (6h) [Ir]12345[Ir]678[Ir]9%103[Re]356[Ir@@]56[Re]%11%124[Ir]4%131[Ir]12%11[Re@@]95[Ir@@]%101[Ir@@]8%13[Re@]74[Ir@@]36%12", "cif_p1": "data_ReIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReIr3\n_chemical_formula_sum 'Re2 Ir6'\n_cell_volume 116.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.33 0.67 0.75 1.0\n Re Re1 1 0.67 0.33 0.25 1.0\n Ir Ir2 1 0.17 0.33 0.25 1.0\n Ir Ir3 1 0.67 0.83 0.25 1.0\n Ir Ir4 1 0.17 0.83 0.25 1.0\n Ir Ir5 1 0.83 0.67 0.75 1.0\n Ir Ir6 1 0.33 0.17 0.75 1.0\n Ir Ir7 1 0.83 0.17 0.75 1.0\n", "composition": "Ir6Re2", "crystal_llm_rep": "5.5 5.5 4.4\n90 90 120\nRe\n0.33 0.67 0.75\nRe\n0.67 0.33 0.25\nIr\n0.17 0.33 0.25\nIr\n0.67 0.83 0.25\nIr\n0.17 0.83 0.25\nIr\n0.83 0.67 0.75\nIr\n0.33 0.17 0.75\nIr\n0.83 0.17 0.75", "composition_energy": 0.5700000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02085", "zmatrix": "Rb\nCr 1 9.4\nO 1 4.1 2 0\nO 2 5.3 3 180 1 90", "atoms_params": {}, "local_env": "R-3m\nRb (1a) [Rb]O[Rb].[Rb]O[Rb].[Rb]O[Rb].[O][Rb].[O].[O]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr].[Rb][Rb].[Cr].[Rb]", "cif_p1": "data_RbCrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.53\n_cell_length_b 6.53\n_cell_length_c 6.53\n_cell_angle_alpha 28.12\n_cell_angle_beta 28.12\n_cell_angle_gamma 28.12\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCrO2\n_chemical_formula_sum 'Rb1 Cr1 O2'\n_cell_volume 54.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n O O2 1 0.22 0.22 0.22 1.0\n O O3 1 0.78 0.78 0.78 1.0\n", "composition": "CrO2Rb", "crystal_llm_rep": "6.5 6.5 6.5\n28 28 28\nRb\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nO\n0.22 0.22 0.22\nO\n0.78 0.78 0.78", "composition_energy": 0.175, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-02087", "zmatrix": "Tb\nSi 1 3.2\nSi 2 3.2 1 60\nRh 2 2.4 1 71 3 -127\nRh 2 2.4 3 49 4 37\nRh 3 2.4 5 69 1 -76", "atoms_params": {}, "local_env": "P6/mmm\nTb (1a) [Si]1234[Tb]5678[Si]9%10%11[Rh]%12%132[Rh]2%141[Si]1%155[Rh]5%163[Rh]349[Tb]49%17%16[Rh]%16%155[Si]5%158[Rh]821[Tb]12%12%14[Rh]%12%10%13[Si]%10%136[Rh]%1134[Rh]39%10[Si]47([Rh]1%12%13[Rh]%15824)[Rh]%17%1653\nSi (2c) [Rh]1234[Rh]567[Rh]891[Tb]12[Rh]2%10%11[Si]%12468[Rh]41%10[Tb]35[Rh]%11%124[Tb]792\nRh (3g) [Tb]1[Si]234[Tb][Si]561[Rh]1784[Rh]43[Rh]2[Si]274[Tb][Si]38([Rh]5[Rh]613)[Tb]2", "cif_p1": "data_TbSi2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbSi2Rh3\n_chemical_formula_sum 'Tb1 Si2 Rh3'\n_cell_volume 97.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.33 0.67 0.0 1.0\n Si Si2 1 0.67 0.33 0.0 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n Rh Rh4 1 0.5 0.5 0.5 1.0\n Rh Rh5 1 0.5 0.0 0.5 1.0\n", "composition": "Rh3Si2Tb", "crystal_llm_rep": "5.5 5.5 3.7\n90 90 120\nTb\n0.00 0.00 0.00\nSi\n0.33 0.67 0.00\nSi\n0.67 0.33 0.00\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.50\nRh\n0.50 0.00 0.50", "composition_energy": 0.43675728155339805, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-02091", "zmatrix": "Li\nRh 1 2.7", "atoms_params": {}, "local_env": "P-6m2\nRh (1a) [Li][Rh]1([Li])[Rh]=[Rh][Rh]=[Rh][Rh]1([Li])[Li].[Li][Rh][Li]\nLi (1d) [Rh]1[Rh][Rh]1.[Li][Rh]1([Li])[Rh]([Rh]1([Li])[Li])([Li])([Li])[Li]", "cif_p1": "data_LiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.68\n_cell_length_b 2.68\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiRh\n_chemical_formula_sum 'Li1 Rh1'\n_cell_volume 27.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.5 1.0\n Rh Rh1 1 0.0 0.0 0.0 1.0\n", "composition": "LiRh", "crystal_llm_rep": "2.7 2.7 4.4\n90 90 120\nLi\n0.33 0.67 0.50\nRh\n0.00 0.00 0.00", "composition_energy": 0.078, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-02095", "zmatrix": "Na\nTm 1 3.4\nO 1 2.5 2 95\nO 1 2.5 2 85 3 -180", "atoms_params": {}, "local_env": "R-3m\nTm (1a) [O][Tm]([O])([O])([O])([O])[O]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Tm]O[Tm].[Na][Na].[Na].[Tm]", "cif_p1": "data_NaTmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 5.89\n_cell_length_c 3.36\n_cell_angle_alpha 106.6\n_cell_angle_beta 60.0\n_cell_angle_gamma 106.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTmO2\n_chemical_formula_sum 'Na1 Tm1 O2'\n_cell_volume 54.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Tm Tm1 1 0.0 0.0 0.0 1.0\n O O2 1 0.26 0.79 0.26 1.0\n O O3 1 0.74 0.21 0.74 1.0\n", "composition": "NaO2Tm", "crystal_llm_rep": "3.4 5.9 3.4\n106 60 106\nNa\n0.50 0.50 0.50\nTm\n0.00 0.00 0.00\nO\n0.26 0.79 0.26\nO\n0.74 0.21 0.74", "composition_energy": 0.156, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-02096", "zmatrix": "Ti\nTi 1 2.8\nGa 2 2.9 1 62\nGa 2 2.9 3 81 1 129\nPt 4 2.5 3 47 2 -90\nPt 3 2.5 4 47 1 -50", "atoms_params": {}, "local_env": "P6_3/mmc\nTi (2a) [Ga]12[Pt]345[Ga]6[Pt@]72[Ga]2[Pt@@]81[Ti@@]14[Ti@@]45[Ti@]57[Pt@]76[Ga]3[Pt@@]31[Ga]8[Pt]245[Ga]73\nGa (2c) [Pt]12[Ti@]34[Pt]567[Ti@]82[Pt]29%10[Ti@]%111[Pt]13([Ti@]45[Pt]([Ti@@]2%111)[Ti@@]689)[Ga]7%10\nPt (2d) [Ti]1[Ti]2[Ga]1[Pt]1345[Ga]2[Ti]1[Ti][Ga]3[Ti]12[Ga]4[Ti]2[Ga]51", "cif_p1": "data_TiGaPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaPt\n_chemical_formula_sum 'Ti2 Ga2 Pt2'\n_cell_volume 93.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n Ga Ga2 1 0.33 0.67 0.25 1.0\n Ga Ga3 1 0.67 0.33 0.75 1.0\n Pt Pt4 1 0.33 0.67 0.75 1.0\n Pt Pt5 1 0.67 0.33 0.25 1.0\n", "composition": "Ga2Pt2Ti2", "crystal_llm_rep": "4.4 4.4 5.5\n90 90 119\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nGa\n0.33 0.67 0.25\nGa\n0.67 0.33 0.75\nPt\n0.33 0.67 0.75\nPt\n0.67 0.33 0.25", "composition_energy": 1.0239999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02105", "zmatrix": "K\nK 1 4.1\nK 2 4.1 1 92\nK 2 4.1 3 92 1 92\nSn 4 3.5 2 56 1 -46\nSn 3 3.5 2 56 4 -46\nSn 2 3.5 4 56 1 -46\nSn 1 3.5 2 56 3 -46\nO 1 2.9 8 95 7 -93\nO 8 2.1 7 6 3 46\nO 4 2.9 5 95 7 -93\nO 3 2.9 6 95 7 -93\nO 6 2.1 7 6 4 46\nO 5 2.1 7 6 1 46", "atoms_params": {}, "local_env": "I2_13\nK (4a) [O][K].[O].[O].[O].[O].[O].[Sn]\nSn (4a) [O][Sn]([O])[O]\nO (6b) [K][Sn]O[Sn][K]", "cif_p1": "data_K2Sn2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 7.37\n_cell_angle_alpha 109.47\n_cell_angle_beta 109.47\n_cell_angle_gamma 109.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2Sn2O3\n_chemical_formula_sum 'K4 Sn4 O6'\n_cell_volume 308.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.48 0.5 0.0 1.0\n K K7 1 0.02 0.02 0.02 1.0\n K K8 1 0.0 0.48 0.5 1.0\n K K9 1 0.5 0.0 0.48 1.0\n Sn Sn10 1 0.5 0.0 0.01 1.0\n Sn Sn11 1 0.0 0.01 0.5 1.0\n Sn Sn12 1 0.49 0.49 0.49 1.0\n Sn Sn13 1 0.01 0.5 0.0 1.0\n O O0 1 0.75 0.98 0.23 1.0\n O O1 1 0.25 0.52 0.27 1.0\n O O2 1 0.98 0.23 0.75 1.0\n O O3 1 0.23 0.75 0.98 1.0\n O O4 1 0.27 0.25 0.52 1.0\n O O5 1 0.52 0.27 0.25 1.0\n", "composition": "K4O6Sn4", "crystal_llm_rep": "7.4 7.4 7.4\n109 109 109\nK\n0.48 0.50 0.00\nK\n0.02 0.02 0.02\nK\n0.00 0.48 0.50\nK\n0.50 0.00 0.48\nSn\n0.50 0.00 0.01\nSn\n0.00 0.01 0.50\nSn\n0.49 0.49 0.49\nSn\n0.01 0.50 0.00\nO\n0.75 0.98 0.23\nO\n0.25 0.52 0.27\nO\n0.98 0.23 0.75\nO\n0.23 0.75 0.98\nO\n0.27 0.25 0.52\nO\n0.52 0.27 0.25", "composition_energy": 2.7680000000000002, "geometry_energy": 0.7857142857142857}, {"mbid": "mb-log-gvrh-02124", "zmatrix": "Nb\nNb 1 4.6\nNb 2 3.0 1 140\nNb 3 4.6 2 140 1 180\nSn 4 3.0 3 39 2 0\nSn 1 3.0 2 39 3 0\nC 1 2.2 6 98 2 -132\nC 3 2.2 2 48 6 -90", "atoms_params": {}, "local_env": "P6_3/mmc\nC (2a) [Nb]1[Nb]2[Nb]3C42[Nb]1[Nb]4[Nb]3\nSn (2d) [Sn]1[Nb]23[Sn][Nb]41[Nb]156[Nb]784[Sn][Nb]42([Nb]3([Sn]184)([Sn]5)[Sn]6)[Sn]7\nNb (4f) [C][Nb]([Sn])([Sn])([Sn])([C])[C]", "cif_p1": "data_Nb2SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 13.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb2SnC\n_chemical_formula_sum 'Nb4 Sn2 C2'\n_cell_volume 129.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.33 0.67 0.08 1.0\n Nb Nb3 1 0.33 0.67 0.42 1.0\n Nb Nb4 1 0.67 0.33 0.58 1.0\n Nb Nb5 1 0.67 0.33 0.92 1.0\n Sn Sn6 1 0.33 0.67 0.75 1.0\n Sn Sn7 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", "composition": "C2Nb4Sn2", "crystal_llm_rep": "3.3 3.3 13.9\n90 90 120\nNb\n0.33 0.67 0.08\nNb\n0.33 0.67 0.42\nNb\n0.67 0.33 0.58\nNb\n0.67 0.33 0.92\nSn\n0.33 0.67 0.75\nSn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", "composition_energy": 1.5799999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02135", "zmatrix": "Sr\nSr 1 6.4\nSr 2 4.3 1 140\nSr 2 4.2 1 41 3 0\nMg 2 3.5 3 59 4 -89\nMg 4 3.5 1 59 2 89\nMg 1 3.6 4 57 2 37\nMg 3 3.6 2 57 4 -37\nSn 7 3.0 6 28 2 -53\nSn 6 3.1 8 32 4 110\nSn 5 3.1 7 32 2 -110\nSn 8 3.0 5 28 4 53", "atoms_params": {}, "local_env": "Pnma\nMg (4c) [Mg]1[Sn@]23[Sr][Sn@]41[Mg][Sn@@]1([Mg]2)[Sr][Sn@@]([Sr]3)([Sr]4)[Sr]1.[Sr]\nSn (4c) [Sr]1[Sr][Sr][Mg][Sn]2([Mg][Sr]1)[Mg][Sr][Mg]2\nSr (4c) [Sr][Sn]1[Mg][Sn]2[Mg][Sn]3[Mg][Sn@@]4([Mg]1)[Sr][Sn@]([Mg]2)([Sr]4)[Mg]3", "cif_p1": "data_SrMgSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 8.24\n_cell_length_c 8.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgSn\n_chemical_formula_sum 'Sr4 Mg4 Sn4'\n_cell_volume 361.03\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.75 0.99 0.19 1.0\n Sr Sr5 1 0.25 0.51 0.69 1.0\n Sr Sr6 1 0.25 0.01 0.81 1.0\n Sr Sr7 1 0.75 0.49 0.31 1.0\n Mg Mg0 1 0.75 0.35 0.93 1.0\n Mg Mg1 1 0.25 0.65 0.07 1.0\n Mg Mg2 1 0.75 0.85 0.57 1.0\n Mg Mg3 1 0.25 0.15 0.43 1.0\n Sn Sn8 1 0.25 0.78 0.39 1.0\n Sn Sn9 1 0.25 0.28 0.11 1.0\n Sn Sn10 1 0.75 0.72 0.89 1.0\n Sn Sn11 1 0.75 0.22 0.61 1.0\n", "composition": "Mg4Sn4Sr4", "crystal_llm_rep": "4.9 8.2 8.9\n90 90 90\nSr\n0.75 0.99 0.19\nSr\n0.25 0.51 0.69\nSr\n0.25 0.01 0.81\nSr\n0.75 0.49 0.31\nMg\n0.75 0.35 0.93\nMg\n0.25 0.65 0.07\nMg\n0.75 0.85 0.57\nMg\n0.25 0.15 0.43\nSn\n0.25 0.78 0.39\nSn\n0.25 0.28 0.11\nSn\n0.75 0.72 0.89\nSn\n0.75 0.22 0.61", "composition_energy": 3.652, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02144", "zmatrix": "Sr\nSr 1 3.7\nCu 1 3.3 2 80\nO 3 2.0 1 52 2 -123\nO 1 2.5 2 45 4 -148\nO 3 2.0 2 0 1 18", "atoms_params": {}, "local_env": "Immm\nO (1a) O1[Cu]234[Sr][Cu]1([Sr]2)([Sr]3)[Sr]4\nCu (1d) [O][Cu]([O])([O])[O]\nSr (2j) [O][Sr][O].[O].[O].[O].[O].[O]\nO (2j) [Sr]O[Cu]12([Sr][Sr]2)[Sr][Sr]1", "cif_p1": "data_Sr2CuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.97\n_cell_length_c 6.88\n_cell_angle_alpha 106.78\n_cell_angle_beta 104.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2CuO3\n_chemical_formula_sum 'Sr2 Cu1 O3'\n_cell_volume 89.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.65 0.15 0.29 1.0\n Sr Sr5 1 0.35 0.85 0.71 1.0\n Cu Cu3 1 0.0 0.5 0.0 1.0\n O O0 1 0.0 0.0 0.0 1.0\n O O1 1 0.85 0.35 0.69 1.0\n O O2 1 0.15 0.65 0.31 1.0\n", "composition": "CuO3Sr2", "crystal_llm_rep": "3.5 4.0 6.9\n106 104 90\nSr\n0.65 0.15 0.29\nSr\n0.35 0.85 0.71\nCu\n0.00 0.50 0.00\nO\n0.00 0.00 0.00\nO\n0.85 0.35 0.69\nO\n0.15 0.65 0.31", "composition_energy": 0.655, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-02158", "zmatrix": "Cs\nCs 1 8.2\nCs 1 5.8 2 133\nCs 2 5.8 1 47 3 0\nPb 1 5.0 2 36 4 95\nPb 1 5.2 5 112 3 -175\nPb 2 5.0 4 56 1 -47\nPb 1 5.0 6 71 5 64\nBr 4 3.9 7 99 3 59\nBr 7 3.0 6 8 1 11\nBr 8 3.0 1 58 5 -109\nBr 4 4.2 9 63 7 -82\nBr 4 3.7 2 46 12 55\nBr 1 3.7 3 46 11 -55\nBr 7 3.0 5 12 4 14\nBr 1 3.7 4 41 3 0\nBr 7 3.0 4 56 15 -129\nBr 5 3.0 1 58 16 -46\nBr 4 3.9 16 66 18 65\nBr 5 3.0 8 8 1 84", "atoms_params": {}, "local_env": "Pnma\nPb (4b) Br[Pb](Br)(Br)Br.[Br].[Br]\nCs (4c) Br[Cs].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBr (4c) Br[Pb].[Cs].[Cs].[Pb]\nBr (8d) Br[Pb].[Cs].[Cs].[Cs].[Pb]", "cif_p1": "data_CsPbBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.37\n_cell_length_b 8.43\n_cell_length_c 12.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsPbBr3\n_chemical_formula_sum 'Cs4 Pb4 Br12'\n_cell_volume 847.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.51 0.47 0.25 1.0\n Cs Cs1 1 0.01 0.03 0.75 1.0\n Cs Cs2 1 0.99 0.97 0.25 1.0\n Cs Cs3 1 0.49 0.53 0.75 1.0\n Pb Pb4 1 0.5 0.0 0.5 1.0\n Pb Pb5 1 0.0 0.5 0.0 1.0\n Pb Pb6 1 0.0 0.5 0.5 1.0\n Pb Pb7 1 0.5 0.0 0.0 1.0\n Br Br8 1 0.55 0.99 0.75 1.0\n Br Br9 1 0.05 0.51 0.25 1.0\n Br Br10 1 0.79 0.21 0.03 1.0\n Br Br11 1 0.21 0.79 0.97 1.0\n Br Br12 1 0.29 0.29 0.97 1.0\n Br Br13 1 0.71 0.71 0.03 1.0\n Br Br14 1 0.29 0.29 0.53 1.0\n Br Br15 1 0.71 0.71 0.47 1.0\n Br Br16 1 0.21 0.79 0.53 1.0\n Br Br17 1 0.79 0.21 0.47 1.0\n Br Br18 1 0.95 0.49 0.75 1.0\n Br Br19 1 0.45 0.01 0.25 1.0\n", "composition": "Br12Cs4Pb4", "crystal_llm_rep": "8.4 8.4 12.0\n90 90 90\nCs\n0.51 0.47 0.25\nCs\n0.01 0.03 0.75\nCs\n0.99 0.97 0.25\nCs\n0.49 0.53 0.75\nPb\n0.50 0.00 0.50\nPb\n0.00 0.50 0.00\nPb\n0.00 0.50 0.50\nPb\n0.50 0.00 0.00\nBr\n0.55 0.99 0.75\nBr\n0.05 0.51 0.25\nBr\n0.79 0.21 0.03\nBr\n0.21 0.79 0.97\nBr\n0.29 0.29 0.97\nBr\n0.71 0.71 0.03\nBr\n0.29 0.29 0.53\nBr\n0.71 0.71 0.47\nBr\n0.21 0.79 0.53\nBr\n0.79 0.21 0.47\nBr\n0.95 0.49 0.75\nBr\n0.45 0.01 0.25", "composition_energy": 5.844000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02165", "zmatrix": "Sm\nNi 1 3.1\nNi 2 2.8 1 63\nP 3 2.3 2 53 1 100\nP 2 2.3 3 53 1 80", "atoms_params": {}, "local_env": "I4/mmm\nSm (1a) P12[Ni@]34[Ni@]51[Ni@]16[Ni@]73[P@]34[Sm]489%10[P@]%112[Ni@]2%12[Ni@]%13%11[P@@]39[Ni@]3%13[Ni@]%12([P@@]%102[P@@]514)P3[P@@]678\nNi (2d) [Ni]1P234[Sm]P56([Sm]2)[Ni]2784P41([Sm]P8([Ni]32)([Sm]4)[Ni]6)[Ni]57\nP (2e) [Sm]1P234[Ni@@]56[Ni@@]72[Ni]283[Ni]345[Sm]452[P@@]1([Sm@@]784)[Sm@]635", "cif_p1": "data_Sm(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 5.49\n_cell_angle_alpha 110.91\n_cell_angle_beta 110.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm(NiP)2\n_chemical_formula_sum 'Sm1 Ni2 P2'\n_cell_volume 72.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n Ni Ni2 1 0.25 0.75 0.5 1.0\n P P3 1 0.37 0.37 0.75 1.0\n P P4 1 0.63 0.63 0.25 1.0\n", "composition": "Ni2P2Sm", "crystal_llm_rep": "3.9 3.9 5.5\n110 110 89\nSm\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nP\n0.37 0.37 0.75\nP\n0.63 0.63 0.25", "composition_energy": 0.6479999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02167", "zmatrix": "Hf\nHf 1 3.3\nSe 2 2.9 1 108\nN 2 2.1 1 40 3 -41\nN 1 2.1 2 40 4 180", "atoms_params": {}, "local_env": "P-3m1\nSe (1a) [N]1[Hf@]23[Se][Hf@]45[N][Hf@]67[Se][Hf@]81[N][Hf]([N]2)([Se]5)([Se]6)[Se][Hf]([Se]3)([Se]8)([N]4)[N]7\nN (2d) [Hf][N]([Hf])([Hf])[Hf]\nHf (2d) [N][Hf]([Se])([Se])([N])([N])[N].[Se]", "cif_p1": "data_Hf2SeN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2SeN2\n_chemical_formula_sum 'Hf2 Se1 N2'\n_cell_volume 75.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.67 0.33 0.69 1.0\n Hf Hf1 1 0.33 0.67 0.31 1.0\n Se Se2 1 0.0 0.0 0.0 1.0\n N N3 1 0.67 0.33 0.37 1.0\n N N4 1 0.33 0.67 0.63 1.0\n", "composition": "Hf2N2Se", "crystal_llm_rep": "3.6 3.6 6.7\n90 90 119\nHf\n0.67 0.33 0.69\nHf\n0.33 0.67 0.31\nSe\n0.00 0.00 0.00\nN\n0.67 0.33 0.37\nN\n0.33 0.67 0.63", "composition_energy": 0.573, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02168", "zmatrix": "Tm\nBi 1 3.7\nBi 2 4.3 1 132\nBr 3 3.5 2 52 1 0\nO 2 2.3 1 38 4 -87\nO 3 2.3 4 80 2 142\nO 2 2.3 1 38 5 173\nO 3 2.3 6 75 4 -82", "atoms_params": {}, "local_env": "P4/mmm\nTm (1a) [O][Tm]([O])([O])([O])([O])[O].[O].[O]\nBr (1b) [Br].[Br].[Br].[Br].[Br].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi].[Bi]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Tm]2O[Bi]3O[Tm]1O[Bi](O2)O3", "cif_p1": "data_TmBi2BrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 9.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmBi2BrO4\n_chemical_formula_sum 'Tm1 Bi2 Br1 O4'\n_cell_volume 140.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm3 1 0.0 0.0 0.0 1.0\n Bi Bi4 1 0.5 0.5 0.27 1.0\n Bi Bi5 1 0.5 0.5 0.73 1.0\n Br Br7 1 0.0 0.0 0.5 1.0\n O O0 1 0.0 0.5 0.15 1.0\n O O1 1 0.0 0.5 0.85 1.0\n O O2 1 0.5 0.0 0.15 1.0\n O O6 1 0.5 0.0 0.85 1.0\n", "composition": "Bi2BrO4Tm", "crystal_llm_rep": "3.9 3.9 9.3\n90 90 90\nTm\n0.00 0.00 0.00\nBi\n0.50 0.50 0.27\nBi\n0.50 0.50 0.73\nBr\n0.00 0.00 0.50\nO\n0.00 0.50 0.15\nO\n0.00 0.50 0.85\nO\n0.50 0.00 0.15\nO\n0.50 0.00 0.85", "composition_energy": 1.5330000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02172", "zmatrix": "Sr\nSr 1 3.7\nSr 2 3.8 1 103\nSr 1 3.8 2 132 3 -119\nSr 4 3.8 1 60 2 100\nSr 5 3.7 3 25 2 68\nGa 6 3.0 4 28 5 137\nGa 1 3.0 3 28 2 -137\nN 8 1.9 1 58 2 57\nN 7 1.9 4 51 1 -140\nN 7 1.9 6 62 2 0\nN 8 1.9 1 62 5 0\nN 8 1.9 3 51 12 113\nN 7 1.9 6 58 5 -57", "atoms_params": {}, "local_env": "P6_3/m\nGa (2c) [N][Ga]([N])[N]\nN (6h) [Ga][N][Sr]\nSr (6h) [N][Sr][N].[N].[N].[N]", "cif_p1": "data_Sr3GaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.63\n_cell_length_b 7.63\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3GaN3\n_chemical_formula_sum 'Sr6 Ga2 N6'\n_cell_volume 274.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.64 0.71 0.75 1.0\n Sr Sr9 1 0.93 0.64 0.25 1.0\n Sr Sr10 1 0.71 0.07 0.25 1.0\n Sr Sr11 1 0.29 0.93 0.75 1.0\n Sr Sr12 1 0.07 0.36 0.75 1.0\n Sr Sr13 1 0.36 0.29 0.25 1.0\n Ga Ga6 1 0.33 0.67 0.25 1.0\n Ga Ga7 1 0.67 0.33 0.75 1.0\n N N0 1 0.9 0.6 0.75 1.0\n N N1 1 0.31 0.9 0.25 1.0\n N N2 1 0.6 0.69 0.25 1.0\n N N3 1 0.4 0.31 0.75 1.0\n N N4 1 0.69 0.1 0.75 1.0\n N N5 1 0.1 0.4 0.25 1.0\n", "composition": "Ga2N6Sr6", "crystal_llm_rep": "7.6 7.6 5.4\n90 90 119\nSr\n0.64 0.71 0.75\nSr\n0.93 0.64 0.25\nSr\n0.71 0.07 0.25\nSr\n0.29 0.93 0.75\nSr\n0.07 0.36 0.75\nSr\n0.36 0.29 0.25\nGa\n0.33 0.67 0.25\nGa\n0.67 0.33 0.75\nN\n0.90 0.60 0.75\nN\n0.31 0.90 0.25\nN\n0.60 0.69 0.25\nN\n0.40 0.31 0.75\nN\n0.69 0.10 0.75\nN\n0.10 0.40 0.25", "composition_energy": 2.6539999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02176", "zmatrix": "Sr\nSr 1 9.9\nSr 2 5.0 1 29\nSr 3 5.0 1 53 2 0\nBr 3 3.2 4 39 2 18\nBr 4 3.2 3 39 1 -18\nBr 2 3.1 3 36 5 -175\nBr 3 3.2 7 79 5 -129\nBr 4 3.1 6 77 5 85\nBr 1 3.1 4 36 6 175\nBr 4 3.2 9 75 10 -67\nBr 3 3.1 8 75 5 -62", "atoms_params": {}, "local_env": "Pnma\nBr (4c) Br[Sr]Br.Br[Sr]Br.Br[Sr].[Br]\nBr (4c) Br[Sr]Br.Br[Sr]Br.Br[Sr].[Br].[Br].[Sr]\nSr (4c) Br[Sr]Br.[Br].[Br].[Br].[Br].[Br]", "cif_p1": "data_SrBr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8\n_cell_length_b 7.91\n_cell_length_c 11.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBr2\n_chemical_formula_sum 'Sr4 Br8'\n_cell_volume 437.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.13 0.83 1.0\n Sr Sr1 1 0.75 0.87 0.17 1.0\n Sr Sr2 1 0.25 0.37 0.33 1.0\n Sr Sr3 1 0.75 0.63 0.67 1.0\n Br Br4 1 0.75 0.62 0.39 1.0\n Br Br5 1 0.25 0.38 0.61 1.0\n Br Br6 1 0.25 0.63 0.13 1.0\n Br Br7 1 0.25 0.12 0.11 1.0\n Br Br8 1 0.25 0.87 0.63 1.0\n Br Br9 1 0.75 0.37 0.87 1.0\n Br Br10 1 0.75 0.88 0.89 1.0\n Br Br11 1 0.75 0.13 0.37 1.0\n", "composition": "Br8Sr4", "crystal_llm_rep": "4.8 7.9 11.5\n90 90 90\nSr\n0.25 0.13 0.83\nSr\n0.75 0.87 0.17\nSr\n0.25 0.37 0.33\nSr\n0.75 0.63 0.67\nBr\n0.75 0.62 0.39\nBr\n0.25 0.38 0.61\nBr\n0.25 0.63 0.13\nBr\n0.25 0.12 0.11\nBr\n0.25 0.87 0.63\nBr\n0.75 0.37 0.87\nBr\n0.75 0.88 0.89\nBr\n0.75 0.13 0.37", "composition_energy": 2.947999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02179", "zmatrix": "Y\nSi 1 3.6\nSi 1 3.2 2 67\nOs 2 2.4 3 38 1 90\nOs 3 2.4 2 38 4 180", "atoms_params": {}, "local_env": "I4/mmm\nY (1a) [Si]12[Si]3[Os]456[Os]783[Y]39%104[Os]4%111[Os@]12[Si]2[Os]%1291[Os]13%11[Si]4[Si]7[Os@]38[Os]6%10([Si]52)[Si]3[Si]%121\nOs (2d) [Y][Os]12([Y])([Si][Y][Si]1)[Si][Y][Si]2\nSi (2e) [Y]1[Os]234[Os]561[Si]172[Os]284[Y@@]43[Si@@]37[Y@@]75[Os]612[Y]8437", "cif_p1": "data_Y(SiOs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 5.66\n_cell_angle_alpha 111.73\n_cell_angle_beta 111.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(SiOs)2\n_chemical_formula_sum 'Y1 Si2 Os2'\n_cell_volume 84.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Si Si2 1 0.63 0.63 0.26 1.0\n Os Os3 1 0.75 0.25 0.5 1.0\n Os Os4 1 0.25 0.75 0.5 1.0\n", "composition": "Os2Si2Y", "crystal_llm_rep": "4.2 4.2 5.7\n111 111 89\nY\n0.00 0.00 0.00\nSi\n0.37 0.37 0.74\nSi\n0.63 0.63 0.26\nOs\n0.75 0.25 0.50\nOs\n0.25 0.75 0.50", "composition_energy": 0.41675728155339803, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02180", "zmatrix": "Re\nRe 1 3.8\nO 1 1.9 2 177\nO 1 1.9 3 90 2 -180\nO 1 1.9 3 90 4 180\nO 1 1.9 2 3 5 180\nO 1 1.9 4 90 3 90\nO 3 2.7 7 90 1 176", "atoms_params": {}, "local_env": "P4/mbm\nO (2a) [Re]O[Re]\nRe (2b) [O][Re]([O])([O])([O])([O])[O]\nO (4h) [Re]O[Re]", "cif_p1": "data_ReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 5.36\n_cell_length_c 5.36\n_cell_angle_alpha 90.01\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReO3\n_chemical_formula_sum 'Re2 O6'\n_cell_volume 109.1\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re3 1 0.5 0.5 0.5 1.0\n Re Re4 1 0.5 1.0 0.0 1.0\n O O0 1 0.5 0.24 0.74 1.0\n O O1 1 0.5 0.74 0.76 1.0\n O O2 1 0.5 0.26 0.24 1.0\n O O5 1 0.5 0.76 0.26 1.0\n O O6 1 0.0 0.5 0.5 1.0\n O O7 1 0.0 0.0 1.0 1.0\n", "composition": "O6Re2", "crystal_llm_rep": "3.8 5.4 5.4\n90 90 90\nRe\n0.50 0.50 0.50\nRe\n0.50 1.00 0.00\nO\n0.50 0.24 0.74\nO\n0.50 0.74 0.76\nO\n0.50 0.26 0.24\nO\n0.50 0.76 0.26\nO\n0.00 0.50 0.50\nO\n0.00 0.00 1.00", "composition_energy": 0.492, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02188", "zmatrix": "Tb\nNi 1 5.6\nNi 1 2.8 2 0\nNi 3 2.4 1 73 2 -122\nNi 2 2.4 3 54 4 32\nNi 3 2.4 5 60 4 -71", "atoms_params": {}, "local_env": "P6/mmm\nTb (1a) [Tb@@]123[Ni]4567[Ni@]89[Ni]%10%11%121[Ni@]14[Ni@@]45[Ni]5%13%147[Ni]7%15%163[Ni@@]3([Ni]%17%18%192[Ni]2%20%12([Ni@@]%101[Ni@]3%19%20)[Ni@@]9%11[Ni@@]%182[Ni@@]7%17[Ni@]%13%15[Ni@]685)[Ni@@]4%14%16\nNi (2c) [Ni]123[Ni]4567[Tb]89%102[Ni]2%11%121[Tb]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Tb]%14%1531[Ni]%1342\nNi (3g) [Tb]1234[Tb]567[Ni]891[Ni]1%10%114[Ni]4%12%133[Ni]325[Ni]25%146[Ni]6%1578[Ni]7891[Tb]1%10%12[Ni]432([Ni]%11%13567)[Tb]%14%1581", "cif_p1": "data_TbNi5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 119.98\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbNi5\n_chemical_formula_sum 'Tb1 Ni5'\n_cell_volume 81.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 1.0 0.0 1.0\n Ni Ni1 1 0.0 0.33 0.67 1.0\n Ni Ni2 1 0.0 0.67 0.33 1.0\n Ni Ni3 1 0.5 0.5 0.0 1.0\n Ni Ni4 1 0.5 0.5 0.5 1.0\n Ni Ni5 1 0.5 1.0 0.5 1.0\n", "composition": "Ni5Tb", "crystal_llm_rep": "3.9 4.9 4.9\n119 90 90\nTb\n0.00 1.00 0.00\nNi\n0.00 0.33 0.67\nNi\n0.00 0.67 0.33\nNi\n0.50 0.50 0.00\nNi\n0.50 0.50 0.50\nNi\n0.50 1.00 0.50", "composition_energy": 0.082, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-02190", "zmatrix": "Tm\nTm 1 3.9\nZr 2 3.6 1 100\nZr 3 3.0 2 65 1 95\nSb 4 3.1 3 61 2 -62\nSb 1 3.1 2 51 5 180", "atoms_params": {}, "local_env": "I4/mmm\nZr (2c) [Tm]1[Zr]234[Sb]5[Tm]2[Zr]261[Zr]1784[Sb]3[Zr]357[Tm]4[Sb]2[Zr]84([Sb]61)[Tm]3\nTm (2e) [Sb]12[Tm]345[Sb]6[Zr@@]71[Zr@@]12[Sb]4[Zr]251[Sb]3[Zr@@]672.[Tm][Sb]([Tm])[Tm].[Tm]\nSb (2e) [Tm]12[Tm]34[Tm]5[Zr]61[Zr]172[Tm]4[Zr]247[Tm]3[Zr]562[Sb]14", "cif_p1": "data_TmZrSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 8.75\n_cell_angle_alpha 104.08\n_cell_angle_beta 104.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmZrSb\n_chemical_formula_sum 'Tm2 Zr2 Sb2'\n_cell_volume 149.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.32 0.32 0.65 1.0\n Tm Tm1 1 0.68 0.68 0.35 1.0\n Zr Zr2 1 0.5 0.0 0.0 1.0\n Zr Zr3 1 0.0 0.5 0.0 1.0\n Sb Sb4 1 0.14 0.14 0.27 1.0\n Sb Sb5 1 0.86 0.86 0.73 1.0\n", "composition": "Sb2Tm2Zr2", "crystal_llm_rep": "4.3 4.3 8.8\n104 104 89\nTm\n0.32 0.32 0.65\nTm\n0.68 0.68 0.35\nZr\n0.50 0.00 0.00\nZr\n0.00 0.50 0.00\nSb\n0.14 0.14 0.27\nSb\n0.86 0.86 0.73", "composition_energy": 1.048, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02197", "zmatrix": "K\nNb 1 3.7\nNb 1 3.7 2 74\nNb 2 2.9 1 91 3 149\nNb 2 2.9 4 61 1 -90\nO 2 2.1 5 47 1 -34\nO 3 2.1 1 54 6 89\nO 2 2.1 4 47 6 88\nO 7 3.0 3 88 1 91\nO 3 2.1 7 90 9 48\nF 3 2.3 2 0 1 0", "atoms_params": {}, "local_env": "P4/mmm\nO (1a) O1[Nb]2[Nb][Nb]1[Nb]2\nK (1b) F[K].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1d) [O][Nb]([O])([O])[O].[K]O[Nb](O[K])(F)([O])[O].[K].[K]\nNb (2f) [O][Nb]([O])([O])[O]\nNb (2h) [O][Nb](F)([O])([O])[O]\nO (4i) O1[Nb][Nb][Nb]1", "cif_p1": "data_KNb4O5F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNb4O5F\n_chemical_formula_sum 'K1 Nb4 O5 F1'\n_cell_volume 151.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K9 1 0.0 0.0 0.5 1.0\n Nb Nb3 1 0.5 0.5 0.24 1.0\n Nb Nb6 1 0.5 0.5 0.76 1.0\n Nb Nb7 1 0.5 0.0 0.0 1.0\n Nb Nb8 1 0.0 0.5 0.0 1.0\n O O0 1 0.0 0.5 0.25 1.0\n O O1 1 0.0 0.5 0.75 1.0\n O O2 1 0.5 0.0 0.25 1.0\n O O4 1 0.0 0.0 1.0 1.0\n O O5 1 0.5 0.0 0.75 1.0\n F F10 1 0.5 0.5 0.5 1.0\n", "composition": "FKNb4O5", "crystal_llm_rep": "4.2 4.2 8.5\n90 90 90\nK\n0.00 0.00 0.50\nNb\n0.50 0.50 0.24\nNb\n0.50 0.50 0.76\nNb\n0.50 0.00 0.00\nNb\n0.00 0.50 0.00\nO\n0.00 0.50 0.25\nO\n0.00 0.50 0.75\nO\n0.50 0.00 0.25\nO\n0.00 0.00 1.00\nO\n0.50 0.00 0.75\nF\n0.50 0.50 0.50", "composition_energy": 0.621, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02205", "zmatrix": "Li\nLi 1 3.7\nB 2 2.4 1 39\nB 1 2.2 3 115 2 143\nB 2 2.2 3 115 1 -143\nB 1 3.4 2 56 3 -135\nB 6 3.1 2 60 5 -59\nB 5 1.8 7 19 2 -86\nB 8 1.8 7 60 2 -68\nB 6 3.1 1 60 4 59\nB 4 1.8 10 19 1 86\nB 2 2.4 1 39 6 71\nB 11 1.8 10 60 1 68\nB 3 2.7 6 47 1 112\nC 14 1.6 3 30 1 51\nC 15 1.4 6 32 12 0", "atoms_params": {}, "local_env": "Amm2\nC (2c) [B][C]([C])[B]\nB (2c) [C][B]12B3[B]B2B1[B]3\nB (2c) [C][B]12B3[B]B2B1[B]3\nB (2d) [B][B]12B3[B]B2B1[B]3\nB (2d) [B][B]12B3[B]B2B1[B]3\nLi (2e) [Li][B]1([Li])[B][B]B2B3B2[B@]2(B([B]1)B2[C]=[C]3)[Li]\nB (4f) [B]1B2B3[B]42B1B34.[Li][B][Li]", "cif_p1": "data_LiB6C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 5.32\n_cell_length_c 5.32\n_cell_angle_alpha 115.83\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiB6C\n_chemical_formula_sum 'Li2 B12 C2'\n_cell_volume 119.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.53 0.11 1.0\n Li Li1 1 0.5 0.11 0.53 1.0\n B B2 1 0.82 0.26 0.26 1.0\n B B3 1 0.69 0.9 0.1 1.0\n B B4 1 0.69 0.1 0.9 1.0\n B B5 1 0.18 0.74 0.74 1.0\n B B6 1 0.0 0.33 0.99 1.0\n B B7 1 0.31 0.1 0.9 1.0\n B B8 1 0.0 0.01 0.67 1.0\n B B9 1 0.0 0.99 0.33 1.0\n B B10 1 0.31 0.9 0.1 1.0\n B B11 1 0.18 0.26 0.26 1.0\n B B12 1 0.0 0.67 0.01 1.0\n B B13 1 0.82 0.74 0.74 1.0\n C C14 1 0.65 0.5 0.5 1.0\n C C15 1 0.35 0.5 0.5 1.0\n", "composition": "C2B12Li2", "crystal_llm_rep": "4.7 5.3 5.3\n115 90 90\nLi\n0.50 0.53 0.11\nLi\n0.50 0.11 0.53\nB\n0.82 0.26 0.26\nB\n0.69 0.90 0.10\nB\n0.69 0.10 0.90\nB\n0.18 0.74 0.74\nB\n0.00 0.33 0.99\nB\n0.31 0.10 0.90\nB\n0.00 0.01 0.67\nB\n0.00 0.99 0.33\nB\n0.31 0.90 0.10\nB\n0.18 0.26 0.26\nB\n0.00 0.67 0.01\nB\n0.82 0.74 0.74\nC\n0.65 0.50 0.50\nC\n0.35 0.50 0.50", "composition_energy": 2.42, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02206", "zmatrix": "P\nP 1 3.1\nP 1 3.0 2 142\nP 2 2.6 1 63 3 -14\nP 2 4.4 4 110 1 174\nP 5 3.0 2 44 4 9\nN 6 1.7 2 26 4 1\nN 3 1.6 1 19 4 -14\nN 1 1.7 4 26 2 -1\nN 6 1.7 7 111 5 -112\nN 4 1.6 9 108 7 111\nN 5 1.6 6 19 7 10\nN 4 1.6 11 118 7 136\nN 1 1.7 8 109 9 -117\nN 2 1.6 7 108 9 -111\nN 10 2.8 15 53 6 -172", "atoms_params": {}, "local_env": "C2/c\nN (2a) [P][N][P]\nP (2e) [N][P]([N])([N])[N]\nP (4f) [N][P]([N])([N])[N]\nN (4f) [P]N([P])[P]\nN (4f) [P]N=[P]", "cif_p1": "data_P3N5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 8.83\n_cell_angle_alpha 100.78\n_cell_angle_beta 101.71\n_cell_angle_gamma 108.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P3N5\n_chemical_formula_sum 'P6 N10'\n_cell_volume 200.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.23 0.48 0.75 1.0\n P P1 1 0.37 0.66 0.44 1.0\n P P2 1 0.28 0.07 0.94 1.0\n P P3 1 0.63 0.34 0.56 1.0\n P P4 1 0.72 0.93 0.06 1.0\n P P5 1 0.77 0.52 0.25 1.0\n N N6 1 0.61 0.5 0.4 1.0\n N N7 1 0.3 0.23 0.81 1.0\n N N8 1 0.39 0.5 0.6 1.0\n N N9 1 0.6 0.21 0.1 1.0\n N N10 1 0.92 0.49 0.69 1.0\n N N11 1 0.7 0.77 0.19 1.0\n N N12 1 0.5 0.0 0.5 1.0\n N N13 1 0.4 0.79 0.9 1.0\n N N14 1 0.08 0.51 0.31 1.0\n N N15 1 0.0 0.0 0.0 1.0\n", "composition": "N10P6", "crystal_llm_rep": "5.0 5.0 8.8\n100 101 108\nP\n0.23 0.48 0.75\nP\n0.37 0.66 0.44\nP\n0.28 0.07 0.94\nP\n0.63 0.34 0.56\nP\n0.72 0.93 0.06\nP\n0.77 0.52 0.25\nN\n0.61 0.50 0.40\nN\n0.30 0.23 0.81\nN\n0.39 0.50 0.60\nN\n0.60 0.21 0.10\nN\n0.92 0.49 0.69\nN\n0.70 0.77 0.19\nN\n0.50 0.00 0.50\nN\n0.40 0.79 0.90\nN\n0.08 0.51 0.31\nN\n0.00 0.00 0.00", "composition_energy": 2.5199999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02209", "zmatrix": "Y\nCu 1 6.5\nCu 2 2.8 1 78\nBi 2 4.2 3 71 1 147\nBi 1 3.7 3 37 2 73\nSe 2 2.5 3 56 4 63\nSe 3 2.5 2 56 5 -63\nO 5 2.3 1 38 7 86\nO 4 2.3 6 81 3 108\nO 5 2.3 1 38 8 -172\nO 4 2.3 9 75 6 -83", "atoms_params": {}, "local_env": "I4/mmm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O]\nCu (2d) [Cu][Se][Cu][Cu@@]12[Se][Cu][Se][Cu]2[Se]1\nSe (2e) [Cu]1[Cu]2[Cu][Cu]1[Se]2\nBi (2e) [O][Bi]([O])[O].[O]\nO (4g) O1[Y]2O[Bi]3O[Y]1O[Bi](O2)O3", "cif_p1": "data_YCu2Bi2(SeO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 12.79\n_cell_angle_alpha 98.78\n_cell_angle_beta 98.78\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCu2Bi2(SeO2)2\n_chemical_formula_sum 'Y1 Cu2 Bi2 Se2 O4'\n_cell_volume 190.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y7 1 0.0 0.0 0.0 1.0\n Cu Cu8 1 0.25 0.75 0.5 1.0\n Cu Cu9 1 0.75 0.25 0.5 1.0\n Bi Bi2 1 0.4 0.4 0.8 1.0\n Bi Bi3 1 0.6 0.6 0.2 1.0\n Se Se4 1 0.81 0.81 0.62 1.0\n Se Se5 1 0.19 0.19 0.38 1.0\n O O0 1 0.56 0.06 0.11 1.0\n O O1 1 0.94 0.44 0.89 1.0\n O O6 1 0.06 0.56 0.11 1.0\n O O10 1 0.44 0.94 0.89 1.0\n", "composition": "Bi2Cu2O4Se2Y", "crystal_llm_rep": "3.9 3.9 12.8\n98 98 90\nY\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nBi\n0.40 0.40 0.80\nBi\n0.60 0.60 0.20\nSe\n0.81 0.81 0.62\nSe\n0.19 0.19 0.38\nO\n0.56 0.06 0.11\nO\n0.94 0.44 0.89\nO\n0.06 0.56 0.11\nO\n0.44 0.94 0.89", "composition_energy": 1.94, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02215", "zmatrix": "Al\nAl 1 5.5\nAl 1 4.8 2 99\nAl 3 3.4 1 68 2 0\nAl 4 3.0 2 49 1 -110\nAl 4 2.7 2 26 5 110\nAl 4 2.7 3 53 5 19\nAl 1 3.0 6 68 2 -50\nAl 4 2.6 5 64 6 118\nAl 2 2.9 8 50 6 -164\nAl 8 2.7 6 50 1 77\nAl 7 2.6 11 61 3 -51\nAl 2 2.6 8 34 10 -95\nOs 3 2.6 7 61 12 -89\nOs 10 2.5 6 29 8 73\nOs 10 2.6 13 61 2 89\nOs 3 2.5 11 29 4 -73", "atoms_params": {}, "local_env": "C2/m\nAl (1b) [Al]1[Os]2345[Os]61([Al]2)[Al@]12[Al]7895[Al@]53[Al@]47[Os]345[Os]29([Al@@]618)([Al]3)[Al]4\nAl (2i) [Al]12[Al]3[Al]4[Os]563[Al@]37[Os]89%102[Al@@]21[Al]1[Os]%11382[Al@@]%10([Al]9[Al]45)[Al]%11[Al@@]671\nAl (2i) [Al]12[Os]34[Al]5672[Os]21[Al]5[Os]15[Al]4[Al]4871[Al]3[Os]4([Al]62)[Al]58\nAl (2i) [Al]1[Al@]23[Al]4[Os]5673[Al@@]32[Os]281[Al]1[Al@]92[Al]2538[Al@@]37[Al@@]46[Al][Os]1923\nOs (2i) [Al]1[Al]2[Al]345[Os]6781[Al]3[Al]1[Al]6[Al@]32[Al]247[Al]5[Al@@]81[Al]32\nAl (2i) [Al][Os@@]12[Al]3[Al@@]42[Os]23([Al]3564[Al]1[Os@@]3([Al]25)[Al]6)[Al]\nOs (2i) [Al][Os]123([Al])[Al]4[Al@@]53[Al]4[Al@@]32[Al]2[Al@@]1([Al]2)[Al]53\nAl (2i) [Al][Os]123[Al]4[Al@@]51[Al]1673[Al@@]24[Os]236[Al]47([Os]51([Al]2)[Al]4)[Al]3\nAl (2i) [Al][Os]12[Al][Al]3456[Al]1[Os]14([Al]46[Os]5([Al]23)([Al]14)[Al])[Al]", "cif_p1": "data_Al13Os4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 7.82\n_cell_length_c 9.11\n_cell_angle_alpha 115.06\n_cell_angle_beta 103.45\n_cell_angle_gamma 90.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al13Os4\n_chemical_formula_sum 'Al13 Os4'\n_cell_volume 264.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.87 0.84 0.74 1.0\n Al Al1 1 0.79 0.08 0.58 1.0\n Al Al2 1 0.59 0.8 0.18 1.0\n Al Al3 1 0.59 0.37 0.17 1.0\n Al Al4 1 0.13 0.16 0.26 1.0\n Al Al5 1 0.74 0.38 0.48 1.0\n Al Al6 1 0.09 0.57 0.17 1.0\n Al Al7 1 0.41 0.63 0.83 1.0\n Al Al8 1 0.5 0.0 0.0 1.0\n Al Al9 1 0.41 0.2 0.82 1.0\n Al Al10 1 0.26 0.62 0.52 1.0\n Al Al11 1 0.21 0.92 0.42 1.0\n Al Al12 1 0.91 0.43 0.83 1.0\n Os Os13 1 0.01 0.8 0.02 1.0\n Os Os14 1 0.29 0.29 0.59 1.0\n Os Os15 1 0.99 0.2 0.98 1.0\n Os Os16 1 0.71 0.71 0.41 1.0\n", "composition": "Al13Os4", "crystal_llm_rep": "4.2 7.8 9.1\n115 103 90\nAl\n0.87 0.84 0.74\nAl\n0.79 0.08 0.58\nAl\n0.59 0.80 0.18\nAl\n0.59 0.37 0.17\nAl\n0.13 0.16 0.26\nAl\n0.74 0.38 0.48\nAl\n0.09 0.57 0.17\nAl\n0.41 0.63 0.83\nAl\n0.50 0.00 0.00\nAl\n0.41 0.20 0.82\nAl\n0.26 0.62 0.52\nAl\n0.21 0.92 0.42\nAl\n0.91 0.43 0.83\nOs\n0.01 0.80 0.02\nOs\n0.29 0.29 0.59\nOs\n0.99 0.20 0.98\nOs\n0.71 0.71 0.41", "composition_energy": 6.712999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02219", "zmatrix": "Ca\nCa 1 10.1\nCa 1 5.4 2 20\nC 1 3.3 3 116 2 148\nC 3 3.3 2 35 1 -58\nC 1 3.3 3 35 4 -90\nN 4 1.2 1 139 6 -143\nN 4 1.2 7 180 1 0\nN 5 1.2 3 41 2 143\nN 5 1.2 9 180 2 0\nN 6 1.2 1 41 8 49\nN 6 1.2 11 180 3 0", "atoms_params": {}, "local_env": "R-3m\nCa (3a) [N][Ca][N].[N].[N].[N].[N]\nC (3b) [N]C#N\nN (6c) [C]#N", "cif_p1": "data_CaCN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 14.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCN2\n_chemical_formula_sum 'Ca3 C3 N6'\n_cell_volume 178.38\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.33 0.67 0.67 1.0\n Ca Ca1 1 0.0 0.0 0.0 1.0\n Ca Ca2 1 0.67 0.33 0.33 1.0\n C C3 1 0.67 0.33 0.83 1.0\n C C4 1 0.33 0.67 0.17 1.0\n C C5 1 0.0 0.0 0.5 1.0\n N N6 1 0.67 0.33 0.92 1.0\n N N7 1 0.67 0.33 0.75 1.0\n N N8 1 0.33 0.67 0.25 1.0\n N N9 1 0.33 0.67 0.08 1.0\n N N10 1 0.0 0.0 0.58 1.0\n N N11 1 0.0 0.0 0.42 1.0\n", "composition": "C3Ca3N6", "crystal_llm_rep": "3.7 3.7 14.9\n90 90 119\nCa\n0.33 0.67 0.67\nCa\n0.00 0.00 0.00\nCa\n0.67 0.33 0.33\nC\n0.67 0.33 0.83\nC\n0.33 0.67 0.17\nC\n0.00 0.00 0.50\nN\n0.67 0.33 0.92\nN\n0.67 0.33 0.75\nN\n0.33 0.67 0.25\nN\n0.33 0.67 0.08\nN\n0.00 0.00 0.58\nN\n0.00 0.00 0.42", "composition_energy": 1.4429999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02232", "zmatrix": "Ce\nSi 1 3.3\nSi 2 5.1 1 92\nAu 2 2.5 1 66 3 -24\nAu 3 2.5 4 60 1 0\nAu 3 2.5 4 60 5 90\nAu 2 2.5 5 39 6 101", "atoms_params": {}, "local_env": "Cmmm\nCe (1a) [Si]12[Si]3[Au]456[Au]783[Ce]39%104[Au]4%111[Au@@]12[Si]2[Au]%1291[Au]13%11[Si]4[Si]7[Au@@]38[Au]6%10([Si]52)[Si]3[Si]%121\nAu (2i) [Ce]1234[Ce]567[Si]891[Au@@]14[Au]4%10%11[Au@]%123[Si]325[Au@@]26[Au]5%10%12[Au]6943[Au]31%11[Au@@]78[Au]2563\nAu (2j) [Ce]1234[Ce]567[Si]891[Au@@]14[Au]4%10%11[Au@]%123[Si]325[Au@@]26[Au]5%10%12[Au]6943[Au]31%11[Au@@]78[Au]2563\nSi (2j) [Si][Si]123[Au]4[Au]2[Au]1[Au]34", "cif_p1": "data_Ce(SiAu2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.37\n_cell_length_c 7.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.49\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(SiAu2)2\n_chemical_formula_sum 'Ce1 Si2 Au4'\n_cell_volume 133.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.58 0.5 0.17 1.0\n Si Si2 1 0.42 0.5 0.83 1.0\n Au Au3 1 0.17 0.5 0.35 1.0\n Au Au4 1 0.33 0.0 0.65 1.0\n Au Au5 1 0.83 0.5 0.65 1.0\n Au Au6 1 0.67 0.0 0.35 1.0\n", "composition": "Au4CeSi2", "crystal_llm_rep": "4.4 4.4 7.3\n90 107 90\nCe\n0.00 0.00 0.00\nSi\n0.58 0.50 0.17\nSi\n0.42 0.50 0.83\nAu\n0.17 0.50 0.35\nAu\n0.33 0.00 0.65\nAu\n0.83 0.50 0.65\nAu\n0.67 0.00 0.35", "composition_energy": 0.439757281553398, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02238", "zmatrix": "Ho\nHo 1 3.6\nGe 2 3.0 1 60\nGe 1 3.0 3 89 2 -132\nAu 3 2.7 1 58 4 -50\nAu 4 2.7 1 72 3 -76", "atoms_params": {}, "local_env": "P6_3mc\nHo (2a) [Au]12[Ge@]34[Ho]5672[Ge@@]21[Ho]184([Ge@]7([Au]35)[Au]62)[Au@]23[Ge]4[Au@@]58[Ho]6734[Au@@]1([Ge]26)[Ge]57\nGe (2b) [Au]12[Ho@]34[Ho]5[Au]673[Ho]382[Au]29([Ho@]%101[Au]45([Ho]2%10)[Ge@]789)[Ho]63\nAu (2b) [Ho]12[Ho]3[Ge]4[Ho@]56[Ge@]71[Au]1835[Ge@@]32[Ho]2[Ho]413[Ge@]82[Ho]67", "cif_p1": "data_HoGeAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 7.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoGeAu\n_chemical_formula_sum 'Ho2 Ge2 Au2'\n_cell_volume 126.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.0 0.0 0.46 1.0\n Ho Ho3 1 0.0 0.0 0.96 1.0\n Ge Ge0 1 0.33 0.67 0.75 1.0\n Ge Ge1 1 0.67 0.33 0.25 1.0\n Au Au4 1 0.67 0.33 0.67 1.0\n Au Au5 1 0.33 0.67 0.17 1.0\n", "composition": "Au2Ge2Ho2", "crystal_llm_rep": "4.5 4.5 7.3\n90 90 120\nHo\n0.00 0.00 0.46\nHo\n0.00 0.00 0.96\nGe\n0.33 0.67 0.75\nGe\n0.67 0.33 0.25\nAu\n0.67 0.33 0.67\nAu\n0.33 0.67 0.17", "composition_energy": 0.8500000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02241", "zmatrix": "Dy\nBi 1 7.1\nBi 1 3.7 2 25\nCl 3 3.4 2 54 1 0\nO 3 2.3 1 38 4 -86\nO 3 2.3 1 38 5 172\nO 2 2.3 4 79 3 -141\nO 2 2.3 7 75 4 81", "atoms_params": {}, "local_env": "P4/mmm\nDy (1a) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nCl (1b) [Bi]1O[Bi]O[Bi]O[Bi]O1.[Bi]1O[Bi]O[Bi]O[Bi]O1.[Cl].[Cl].[Cl].[Cl].[Cl]\nBi (2h) [O][Bi]([O])[O].[O]\nO (4i) O1[Dy]2O[Bi]3O[Dy]1O[Bi](O2)O3", "cif_p1": "data_DyBi2ClO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyBi2ClO4\n_chemical_formula_sum 'Dy1 Bi2 Cl1 O4'\n_cell_volume 137.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy2 1 0.0 0.0 0.0 1.0\n Bi Bi4 1 0.5 0.5 0.72 1.0\n Bi Bi7 1 0.5 0.5 0.28 1.0\n Cl Cl6 1 0.0 0.0 0.5 1.0\n O O0 1 0.0 0.5 0.15 1.0\n O O1 1 0.5 0.0 0.15 1.0\n O O3 1 0.5 0.0 0.85 1.0\n O O5 1 0.0 0.5 0.85 1.0\n", "composition": "Bi2ClDyO4", "crystal_llm_rep": "3.9 3.9 9.1\n90 90 90\nDy\n0.00 0.00 0.00\nBi\n0.50 0.50 0.72\nBi\n0.50 0.50 0.28\nCl\n0.00 0.00 0.50\nO\n0.00 0.50 0.15\nO\n0.50 0.00 0.15\nO\n0.50 0.00 0.85\nO\n0.00 0.50 0.85", "composition_energy": 1.5100000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02242", "zmatrix": "Ba\nAs 1 4.7\nAs 1 3.5 2 57\nRh 2 2.5 3 36 1 -90\nRh 3 2.5 2 36 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nBa (1a) [As][Ba][As][Ba][As][Ba][As].[As][Ba][As].[As][Ba][As]\nRh (2d) [Rh]1[As]2[Rh]3[Rh]4562[As]1[Rh]4[As]6[Rh][As]35\nAs (2e) [Ba][Rh]1[Rh]2[As]3[Rh]1([Rh@]23[Ba])([Ba])[Ba]", "cif_p1": "data_Ba(AsRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 7.15\n_cell_angle_alpha 106.67\n_cell_angle_beta 106.67\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AsRh)2\n_chemical_formula_sum 'Ba1 As2 Rh2'\n_cell_volume 109.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n As As1 1 0.36 0.36 0.71 1.0\n As As2 1 0.64 0.64 0.29 1.0\n Rh Rh3 1 0.25 0.75 0.5 1.0\n Rh Rh4 1 0.75 0.25 0.5 1.0\n", "composition": "As2BaRh2", "crystal_llm_rep": "4.1 4.1 7.1\n106 106 89\nBa\n0.00 0.00 0.00\nAs\n0.36 0.36 0.71\nAs\n0.64 0.64 0.29\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", "composition_energy": 1.0879999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02251", "zmatrix": "Y\nY 1 3.3\nY 2 3.3 1 111\nY 1 3.3 2 111 3 180\nRu 2 3.1 3 58 1 -29\nRu 5 2.6 1 66 2 140\nRu 4 3.1 1 58 2 29\nRu 7 2.6 1 65 4 73\nRu 6 2.6 5 60 3 36\nRu 7 2.7 4 64 8 -146\nRu 7 2.6 8 60 2 -75\nRu 7 2.7 5 30 2 128", "atoms_params": {}, "local_env": "P6_3/mmc\nRu (2a) [Y]1234[Y]567[Ru]89%102[Y]2%111[Ru]1%12%133[Ru]3%1445[Y]456[Ru]6%1578[Ru]789%11[Y]921[Ru]%13%144([Ru]%10%12367)[Y]5%1589\nY (4f) [Y]12345[Ru]678[Ru]9%103[Ru]3%11%122[Ru]2%13%141[Ru]1%15%164[Ru]4%1756[Y]56%188[Ru]879[Y]79%10%12[Ru]%103%13[Y]3%1221[Ru]%16%175[Ru]12%183[Y]%11%14%154[Ru]6871[Ru]9%10%122\nRu (6h) [Ru]12345[Ru]6789[Ru]%10%11%122[Ru]2%13%141[Ru]136%10[Y]367[Ru]7%10%155[Ru]5%16%174[Y]8%11([Y]9375)[Y]%12%13%16[Y]%14%15%17[Y]216%10", "cif_p1": "data_YRu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YRu2\n_chemical_formula_sum 'Y4 Ru8'\n_cell_volume 216.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.33 0.67 0.43 1.0\n Y Y1 1 0.67 0.33 0.57 1.0\n Y Y2 1 0.67 0.33 0.93 1.0\n Y Y3 1 0.33 0.67 0.07 1.0\n Ru Ru4 1 0.17 0.34 0.75 1.0\n Ru Ru5 1 0.17 0.83 0.75 1.0\n Ru Ru6 1 0.34 0.17 0.25 1.0\n Ru Ru7 1 0.83 0.66 0.25 1.0\n Ru Ru8 1 0.66 0.83 0.75 1.0\n Ru Ru9 1 0.0 0.0 0.0 1.0\n Ru Ru10 1 0.83 0.17 0.25 1.0\n Ru Ru11 1 0.0 0.0 0.5 1.0\n", "composition": "Ru8Y4", "crystal_llm_rep": "5.3 5.3 9.0\n90 90 119\nY\n0.33 0.67 0.43\nY\n0.67 0.33 0.57\nY\n0.67 0.33 0.93\nY\n0.33 0.67 0.07\nRu\n0.17 0.34 0.75\nRu\n0.17 0.83 0.75\nRu\n0.34 0.17 0.25\nRu\n0.83 0.66 0.25\nRu\n0.66 0.83 0.75\nRu\n0.00 0.00 0.00\nRu\n0.83 0.17 0.25\nRu\n0.00 0.00 0.50", "composition_energy": 0.7360000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02253", "zmatrix": "Cd\nCd 1 4.0\nGe 1 4.0 2 62\nGe 2 4.0 3 59 1 -74\nP 3 2.4 1 89 4 -93\nP 4 2.4 2 87 1 88\nP 4 2.4 3 32 2 -34\nP 1 2.6 6 56 7 147", "atoms_params": {}, "local_env": "I-42d\nCd (2a) [P][Cd]([P])([P])[P]\nGe (2b) [P][Ge]([P])([P])[P]\nP (4d) [Ge][P]([Cd])([Cd])[Ge]", "cif_p1": "data_CdGeP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81\n_cell_length_b 5.81\n_cell_length_c 6.85\n_cell_angle_alpha 115.08\n_cell_angle_beta 115.08\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGeP2\n_chemical_formula_sum 'Cd2 Ge2 P4'\n_cell_volume 185.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd6 1 0.25 0.75 0.5 1.0\n Cd Cd7 1 0.0 0.0 0.0 1.0\n Ge Ge4 1 0.5 0.5 0.0 1.0\n Ge Ge5 1 0.75 0.25 0.5 1.0\n P P0 1 0.84 0.88 0.25 1.0\n P P1 1 0.62 0.16 0.75 1.0\n P P2 1 0.41 0.38 0.25 1.0\n P P3 1 0.12 0.59 0.75 1.0\n", "composition": "Cd2Ge2P4", "crystal_llm_rep": "5.8 5.8 6.9\n115 115 89\nCd\n0.25 0.75 0.50\nCd\n0.00 0.00 0.00\nGe\n0.50 0.50 0.00\nGe\n0.75 0.25 0.50\nP\n0.84 0.88 0.25\nP\n0.62 0.16 0.75\nP\n0.41 0.38 0.25\nP\n0.12 0.59 0.75", "composition_energy": 2.434, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-02258", "zmatrix": "Th\nTh 1 4.1\nRh 1 2.7 2 47\nRh 2 3.1 1 93 3 -130\nRh 4 3.0 1 32 2 -99\nRh 2 2.7 1 47 4 -50", "atoms_params": {}, "local_env": "P6_3/mmc\nRh (2a) [Rh]12[Th]3[Rh]456[Th]781[Rh]19%104[Rh]4%11%128[Th@]82[Rh@]23[Rh]3%1359[Th@]56[Rh@]74[Th@@]4%12[Rh]1%118[Th]%1023[Rh@@]%1354\nTh (2c) [Rh]1234[Rh@]56[Th]7892[Rh]2%103[Rh@]31[Rh]147[Rh@]45[Rh]579[Rh@]62[Rh@]%105[Rh@@]83[Rh@@]147\nRh (2d) [Rh]1234[Th@]56[Rh]7892[Th]2%103[Rh@]31[Th]147[Rh@]45[Th]579[Rh@]62[Rh@]%105[Th@@]83[Rh@@]147", "cif_p1": "data_ThRh2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThRh2\n_chemical_formula_sum 'Th2 Rh4'\n_cell_volume 116.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.67 0.33 0.75 1.0\n Th Th1 1 0.33 0.67 0.25 1.0\n Rh Rh2 1 0.33 0.67 0.75 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n Rh Rh4 1 0.0 0.0 0.5 1.0\n Rh Rh5 1 0.67 0.33 0.25 1.0\n", "composition": "Rh4Th2", "crystal_llm_rep": "4.8 4.8 6.0\n90 90 119\nTh\n0.67 0.33 0.75\nTh\n0.33 0.67 0.25\nRh\n0.33 0.67 0.75\nRh\n0.00 0.00 0.00\nRh\n0.00 0.00 0.50\nRh\n0.67 0.33 0.25", "composition_energy": 0.264, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02267", "zmatrix": "Sr\nSr 1 5.3\nSr 2 5.4 1 75\nSr 3 5.3 2 75 1 180\nI 2 3.4 1 40 3 -18\nI 2 3.3 5 79 3 -83\nI 1 3.3 2 38 5 -177\nI 4 3.3 3 38 5 147\nI 3 3.5 8 76 5 180\nI 2 3.5 6 76 7 63\nI 3 3.3 9 76 5 -51\nI 3 3.4 4 40 2 18", "atoms_params": {}, "local_env": "Pnma\nI (4c) I[Sr]I.I[Sr]I.I[Sr]I.[Sr].[I].[I]\nI (4c) I[Sr]I.I[Sr]I.[Sr]I.[I].[I].[I]\nSr (4c) I[Sr]I.[I].[I].[I].[I].[I]", "cif_p1": "data_SrI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 8.5\n_cell_length_c 12.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrI2\n_chemical_formula_sum 'Sr4 I8'\n_cell_volume 534.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.13 0.17 1.0\n Sr Sr1 1 0.75 0.63 0.33 1.0\n Sr Sr2 1 0.25 0.37 0.67 1.0\n Sr Sr3 1 0.75 0.87 0.83 1.0\n I I4 1 0.25 0.38 0.39 1.0\n I I5 1 0.25 0.88 0.38 1.0\n I I6 1 0.75 0.38 0.12 1.0\n I I7 1 0.25 0.62 0.88 1.0\n I I8 1 0.25 0.12 0.89 1.0\n I I9 1 0.75 0.88 0.11 1.0\n I I10 1 0.75 0.12 0.62 1.0\n I I11 1 0.75 0.62 0.61 1.0\n", "composition": "I8Sr4", "crystal_llm_rep": "5.0 8.5 12.5\n90 90 90\nSr\n0.25 0.13 0.17\nSr\n0.75 0.63 0.33\nSr\n0.25 0.37 0.67\nSr\n0.75 0.87 0.83\nI\n0.25 0.38 0.39\nI\n0.25 0.88 0.38\nI\n0.75 0.38 0.12\nI\n0.25 0.62 0.88\nI\n0.25 0.12 0.89\nI\n0.75 0.88 0.11\nI\n0.75 0.12 0.62\nI\n0.75 0.62 0.61", "composition_energy": 3.6519999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02268", "zmatrix": "Al\nAl 1 4.7\nAl 2 3.5 1 76\nAl 1 3.5 2 76 3 -180\nAu 2 2.9 3 115 4 120\nAu 2 2.7 3 50 5 -14\nAu 1 2.7 4 50 2 -106\nAu 1 2.7 3 43 7 77\nAu 1 2.7 6 6 2 134\nAu 2 2.7 7 6 1 -134\nAu 2 2.7 5 60 10 5\nAu 8 2.8 1 63 7 -52", "atoms_params": {}, "local_env": "Pnma\nAu (4c) [Au]12[Al]345[Au]6[Au@@]72[Al@]28[Au@]91[Au]3[Al@@]19[Au]3952[Al@@]27[Au@]56[Au]4[Al@@]35[Au]8192\nAl (4c) [Au]1[Au]2[Au][Au]345[Au]1[Al]1623[Au]([Au]56)[Au][Au]41\nAu (4c) [Au]1[Au][Au]23[Au]4[Au]5678[Al]1[Au]5([Al]26)([Al]37)[Al]8[Au]4", "cif_p1": "data_AlAu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 6.87\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAu2\n_chemical_formula_sum 'Al4 Au8'\n_cell_volume 204.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.75 0.37 0.72 1.0\n Al Al1 1 0.25 0.63 0.28 1.0\n Al Al2 1 0.25 0.13 0.22 1.0\n Al Al3 1 0.75 0.87 0.78 1.0\n Au Au4 1 0.75 0.85 0.08 1.0\n Au Au5 1 0.75 0.41 0.12 1.0\n Au Au6 1 0.25 0.59 0.88 1.0\n Au Au7 1 0.25 0.09 0.62 1.0\n Au Au8 1 0.75 0.35 0.42 1.0\n Au Au9 1 0.25 0.65 0.58 1.0\n Au Au10 1 0.75 0.91 0.38 1.0\n Au Au11 1 0.25 0.15 0.92 1.0\n", "composition": "Al4Au8", "crystal_llm_rep": "3.3 6.9 9.1\n90 90 90\nAl\n0.75 0.37 0.72\nAl\n0.25 0.63 0.28\nAl\n0.25 0.13 0.22\nAl\n0.75 0.87 0.78\nAu\n0.75 0.85 0.08\nAu\n0.75 0.41 0.12\nAu\n0.25 0.59 0.88\nAu\n0.25 0.09 0.62\nAu\n0.75 0.35 0.42\nAu\n0.25 0.65 0.58\nAu\n0.75 0.91 0.38\nAu\n0.25 0.15 0.92", "composition_energy": 2.332000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02273", "zmatrix": "Sc\nSc 1 3.3\nNb 1 3.6 2 66\nNb 2 3.7 1 65 3 85\nO 1 2.1 2 90 3 89\nO 1 2.1 5 108 3 75\nO 2 2.1 1 137 5 -62\nO 4 1.9 1 26 6 78\nO 2 2.2 5 47 7 55\nO 4 2.0 2 27 8 147\nO 3 1.9 1 28 2 -11\nO 2 2.1 1 41 11 -180", "atoms_params": {}, "local_env": "P2/c\nNb (2e) [O][Nb]([O])([O])([O])([O])[O]\nSc (2f) [O][Sc]([O])([O])([O])([O])[O]\nO (4g) [Sc]O[Nb].[Nb]\nO (4g) [Sc]O[Nb].[Sc]", "cif_p1": "data_ScNbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 5.15\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNbO4\n_chemical_formula_sum 'Sc2 Nb2 O8'\n_cell_volume 144.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.75 0.68 1.0\n Sc Sc1 1 0.5 0.25 0.32 1.0\n Nb Nb2 1 0.0 0.25 0.82 1.0\n Nb Nb3 1 0.0 0.75 0.18 1.0\n O O4 1 0.78 0.56 0.89 1.0\n O O5 1 0.22 0.94 0.89 1.0\n O O6 1 0.78 0.06 0.11 1.0\n O O7 1 0.27 0.91 0.39 1.0\n O O8 1 0.73 0.09 0.61 1.0\n O O9 1 0.22 0.44 0.11 1.0\n O O10 1 0.27 0.41 0.61 1.0\n O O11 1 0.73 0.59 0.39 1.0\n", "composition": "Nb2O8Sc2", "crystal_llm_rep": "4.9 5.2 5.8\n90 90 90\nSc\n0.50 0.75 0.68\nSc\n0.50 0.25 0.32\nNb\n0.00 0.25 0.82\nNb\n0.00 0.75 0.18\nO\n0.78 0.56 0.89\nO\n0.22 0.94 0.89\nO\n0.78 0.06 0.11\nO\n0.27 0.91 0.39\nO\n0.73 0.09 0.61\nO\n0.22 0.44 0.11\nO\n0.27 0.41 0.61\nO\n0.73 0.59 0.39", "composition_energy": 0.6360000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02274", "zmatrix": "Li\nLi 1 2.7\nLi 1 2.8 2 71\nLi 3 2.7 1 109 2 124\nLi 3 2.7 2 56 1 180\nLi 2 2.7 5 109 1 -124\nLi 4 2.8 3 110 5 58\nLi 5 2.7 6 36 2 180\nLi 1 2.7 4 36 3 -180\nAl 9 2.7 3 59 4 -88\nAl 8 2.7 2 59 6 88\nAl 7 2.8 3 35 9 -90\nAl 2 2.8 8 57 3 -51", "atoms_params": {}, "local_env": "C2/m\nLi (1a) [Li][Al][Al]([Al]([Li])[Li])[Li].[Li][Al][Al][Al]([Li])[Li]\nLi (2i) [Li][Al]([Al])[Al].[Li][Li].[Li][Li].[Li][Li].[Li].[Al]\nAl (2i) [Li][Al]([Al])[Al].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Li].[Li]\nLi (2i) [Li][Al]([Al][Al]([Li])([Li])[Li])[Li].[Li][Li].[Al]\nLi (2i) [Li][Al]([Li])[Li].[Li][Al][Al][Al][Li].[Li][Al][Li].[Li][Li]\nAl (2i) [Li][Al][Al]([Al][Li])([Li])([Li])[Li].[Li][Li].[Li][Li].[Li]\nLi (2i) [Li][Al][Li].[Al][Al][Al].[Li][Li].[Li][Li].[Li][Li].[Li].[Al]", "cif_p1": "data_Li9Al4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 5.37\n_cell_length_c 9.61\n_cell_angle_alpha 104.82\n_cell_angle_beta 103.49\n_cell_angle_gamma 89.97\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li9Al4\n_chemical_formula_sum 'Li9 Al4'\n_cell_volume 216.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.23 0.84 0.47 1.0\n Li Li1 1 0.31 0.47 0.62 1.0\n Li Li2 1 0.69 0.53 0.38 1.0\n Li Li3 1 0.54 0.33 0.09 1.0\n Li Li4 1 0.77 0.16 0.53 1.0\n Li Li5 1 0.46 0.67 0.91 1.0\n Li Li6 1 0.0 0.0 0.0 1.0\n Li Li7 1 0.91 0.36 0.83 1.0\n Li Li8 1 0.09 0.64 0.17 1.0\n Al Al9 1 0.61 0.93 0.23 1.0\n Al Al10 1 0.39 0.07 0.77 1.0\n Al Al11 1 0.15 0.22 0.3 1.0\n Al Al12 1 0.85 0.78 0.7 1.0\n", "composition": "Al4Li9", "crystal_llm_rep": "4.5 5.4 9.6\n104 103 89\nLi\n0.23 0.84 0.47\nLi\n0.31 0.47 0.62\nLi\n0.69 0.53 0.38\nLi\n0.54 0.33 0.09\nLi\n0.77 0.16 0.53\nLi\n0.46 0.67 0.91\nLi\n0.00 0.00 0.00\nLi\n0.91 0.36 0.83\nLi\n0.09 0.64 0.17\nAl\n0.61 0.93 0.23\nAl\n0.39 0.07 0.77\nAl\n0.15 0.22 0.30\nAl\n0.85 0.78 0.70", "composition_energy": 2.2449999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02280", "zmatrix": "Na\nNa 1 5.2\nNa 1 3.8 2 49\nNa 2 3.8 3 85 1 -180\nNi 3 3.2 4 37 2 100\nNi 1 3.2 3 56 2 50\nNi 2 3.4 6 69 5 114\nNi 4 3.3 2 62 5 84\nF 5 2.0 2 35 4 57\nF 6 2.0 5 17 3 -84\nF 2 2.6 9 118 4 -52\nF 3 2.3 1 42 6 -147\nF 6 2.0 3 45 1 57\nF 2 2.6 9 71 13 68\nF 3 2.6 12 71 10 -58\nF 8 2.0 2 35 4 -57\nF 6 2.0 7 17 2 -26\nF 5 2.0 3 49 9 118\nF 2 2.4 13 67 11 -36\nF 3 2.3 14 53 9 92", "atoms_params": {}, "local_env": "Pnma\nNi (4b) F[Ni](F)(F)(F)(F)F\nNa (4c) F[Na].[F].[F].[F].[F].[F].[F].[F]\nF (4c) F[Ni][Na].[Na].[Ni]\nF (8d) F[Ni][Na].[Na][Ni][Na]", "cif_p1": "data_NaNiF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.6\n_cell_length_c 7.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNiF3\n_chemical_formula_sum 'Na4 Ni4 F12'\n_cell_volume 235.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na12 1 0.02 0.94 0.75 1.0\n Na Na13 1 0.52 0.56 0.25 1.0\n Na Na14 1 0.48 0.44 0.75 1.0\n Na Na15 1 0.98 0.06 0.25 1.0\n Ni Ni16 1 0.5 0.0 0.5 1.0\n Ni Ni17 1 0.0 0.5 0.5 1.0\n Ni Ni18 1 0.0 0.5 0.0 1.0\n Ni Ni19 1 0.5 0.0 0.0 1.0\n F F0 1 0.7 0.3 0.45 1.0\n F F1 1 0.2 0.2 0.55 1.0\n F F2 1 0.8 0.8 0.05 1.0\n F F3 1 0.3 0.7 0.95 1.0\n F F4 1 0.3 0.7 0.55 1.0\n F F5 1 0.8 0.8 0.45 1.0\n F F6 1 0.2 0.2 0.95 1.0\n F F7 1 0.7 0.3 0.05 1.0\n F F8 1 0.1 0.46 0.25 1.0\n F F9 1 0.6 0.04 0.75 1.0\n F F10 1 0.4 0.96 0.25 1.0\n F F11 1 0.9 0.54 0.75 1.0\n", "composition": "F12Na4Ni4", "crystal_llm_rep": "5.4 5.6 7.8\n90 90 90\nNa\n0.02 0.94 0.75\nNa\n0.52 0.56 0.25\nNa\n0.48 0.44 0.75\nNa\n0.98 0.06 0.25\nNi\n0.50 0.00 0.50\nNi\n0.00 0.50 0.50\nNi\n0.00 0.50 0.00\nNi\n0.50 0.00 0.00\nF\n0.70 0.30 0.45\nF\n0.20 0.20 0.55\nF\n0.80 0.80 0.05\nF\n0.30 0.70 0.95\nF\n0.30 0.70 0.55\nF\n0.80 0.80 0.45\nF\n0.20 0.20 0.95\nF\n0.70 0.30 0.05\nF\n0.10 0.46 0.25\nF\n0.60 0.04 0.75\nF\n0.40 0.96 0.25\nF\n0.90 0.54 0.75", "composition_energy": 0.7800000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02289", "zmatrix": "Fe\nFe 1 3.9\nFe 2 4.0 1 77\nFe 3 3.9 1 52 2 180\nAs 1 2.4 4 65 2 -57\nAs 3 2.4 4 69 5 178\nAs 3 2.4 6 83 2 14\nAs 1 2.4 5 83 2 -70\nS 1 2.2 2 28 7 -34\nS 4 2.2 1 26 9 -98\nS 3 2.2 4 28 5 34\nS 2 2.2 3 26 9 152", "atoms_params": {}, "local_env": "P2_1/c\nS (4e) [As][Fe][S@]1([As])[Fe][Fe]1[As]\nFe (4e) [S][Fe]1([As])([As])([As])S[Fe]S1\nAs (4e) [S][Fe][As]([Fe][S])[Fe].[S]", "cif_p1": "data_FeAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67\n_cell_length_b 5.74\n_cell_length_c 5.76\n_cell_angle_alpha 112.08\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAsS\n_chemical_formula_sum 'Fe4 As4 S4'\n_cell_volume 173.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.49 0.71 0.2 1.0\n Fe Fe1 1 0.99 0.29 0.3 1.0\n Fe Fe2 1 0.51 0.29 0.8 1.0\n Fe Fe3 1 0.01 0.71 0.7 1.0\n As As4 1 0.63 0.85 0.63 1.0\n As As5 1 0.13 0.15 0.87 1.0\n As As6 1 0.37 0.15 0.37 1.0\n As As7 1 0.87 0.85 0.13 1.0\n S S8 1 0.63 0.35 0.18 1.0\n S S9 1 0.13 0.65 0.32 1.0\n S S10 1 0.37 0.65 0.82 1.0\n S S11 1 0.87 0.35 0.68 1.0\n", "composition": "As4Fe4S4", "crystal_llm_rep": "5.7 5.7 5.8\n112 90 90\nFe\n0.49 0.71 0.20\nFe\n0.99 0.29 0.30\nFe\n0.51 0.29 0.80\nFe\n0.01 0.71 0.70\nAs\n0.63 0.85 0.63\nAs\n0.13 0.15 0.87\nAs\n0.37 0.15 0.37\nAs\n0.87 0.85 0.13\nS\n0.63 0.35 0.18\nS\n0.13 0.65 0.32\nS\n0.37 0.65 0.82\nS\n0.87 0.35 0.68", "composition_energy": 2.384, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02294", "zmatrix": "Ba\nSb 1 3.6\nPt 2 2.7 1 69", "atoms_params": {}, "local_env": "P-6m2\nBa (1a) [Sb]1=[Pt][Sb]=[Pt]([Sb]=[Pt]1)[Ba][Sb]1[Pt][Sb]=[Pt][Sb]=[Pt]1\nPt (1d) [Ba][Sb]([Pt]1([Ba])([Ba])[Sb]2[Ba][Sb]1[Ba]2)[Ba]\nSb (1f) [Ba]1[Pt]234[Ba][Pt]561[Sb]4[Pt]([Ba]2)([Ba]3)([Ba]5)[Ba]6", "cif_p1": "data_BaSbPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSbPt\n_chemical_formula_sum 'Ba1 Sb1 Pt1'\n_cell_volume 91.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.0 0.0 0.0 1.0\n Sb Sb0 1 0.67 0.33 0.5 1.0\n Pt Pt2 1 0.33 0.67 0.5 1.0\n", "composition": "BaPtSb", "crystal_llm_rep": "4.6 4.6 5.0\n90 90 120\nBa\n0.00 0.00 0.00\nSb\n0.67 0.33 0.50\nPt\n0.33 0.67 0.50", "composition_energy": 0.8929999999999999, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-02303", "zmatrix": "Cs\nCs 1 9.2\nCs 2 4.5 1 146\nCs 1 4.5 2 34 3 0\nCs 4 3.9 2 49 1 -26\nCs 2 3.9 4 49 3 26\nB 6 3.7 2 58 4 -74\nB 5 3.7 4 58 2 74\nAs 8 1.9 6 32 2 61\nAs 7 1.9 3 32 6 113\nAs 8 1.9 1 32 9 -180\nAs 7 1.9 5 32 10 180", "atoms_params": {}, "local_env": "C2/c\nB (2e) [As][B][As]\nCs (2e) [Cs][As][B]([As][Cs])([Cs])[Cs].[As][Cs].[As][Cs].[As].[As].[Cs]\nCs (4f) [As]B([Cs])[Cs].[Cs][As]B([Cs])[As].[Cs][As][Cs].[As]\nAs (4f) [B][As]", "cif_p1": "data_Cs3BAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.15\n_cell_length_b 7.15\n_cell_length_c 10.22\n_cell_angle_alpha 75.68\n_cell_angle_beta 75.68\n_cell_angle_gamma 89.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3BAs2\n_chemical_formula_sum 'Cs6 B2 As4'\n_cell_volume 490.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.26 0.15 0.02 1.0\n Cs Cs1 1 0.34 0.66 0.75 1.0\n Cs Cs2 1 0.74 0.85 0.98 1.0\n Cs Cs3 1 0.66 0.34 0.25 1.0\n Cs Cs4 1 0.15 0.26 0.52 1.0\n Cs Cs5 1 0.85 0.74 0.48 1.0\n B B6 1 0.71 0.29 0.75 1.0\n B B7 1 0.29 0.71 0.25 1.0\n As As8 1 0.4 0.84 0.35 1.0\n As As9 1 0.84 0.4 0.85 1.0\n As As10 1 0.16 0.6 0.15 1.0\n As As11 1 0.6 0.16 0.65 1.0\n", "composition": "As4B2Cs6", "crystal_llm_rep": "7.2 7.2 10.2\n75 75 89\nCs\n0.26 0.15 0.02\nCs\n0.34 0.66 0.75\nCs\n0.74 0.85 0.98\nCs\n0.66 0.34 0.25\nCs\n0.15 0.26 0.52\nCs\n0.85 0.74 0.48\nB\n0.71 0.29 0.75\nB\n0.29 0.71 0.25\nAs\n0.40 0.84 0.35\nAs\n0.84 0.40 0.85\nAs\n0.16 0.60 0.15\nAs\n0.60 0.16 0.65", "composition_energy": 1.8659999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02310", "zmatrix": "Li\nLi 1 6.9\nLi 2 4.1 1 57\nLi 1 4.1 2 57 3 -180\nGa 2 4.0 1 31 4 -87\nGa 1 4.0 2 31 5 180\nGa 6 4.1 3 60 1 56\nGa 5 4.1 4 60 2 -56\nSe 5 2.5 1 37 6 146\nSe 6 2.5 2 73 4 -90\nSe 6 2.4 7 34 10 -2\nSe 5 2.4 8 34 4 35\nSe 8 2.5 12 110 5 62\nSe 7 2.5 3 37 11 180\nSe 5 2.4 6 34 2 39\nSe 5 2.5 12 109 15 -122", "atoms_params": {}, "local_env": "Pna2_1\nSe (4a) [Ga][Se][Ga].[Li].[Li]\nSe (4a) [Ga][Se][Ga].[Li].[Li]\nLi (4a) [Li][Se].[Se].[Se].[Se]\nGa (4a) [Se][Ga]([Se])[Se].[Se]", "cif_p1": "data_LiGaSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.66\n_cell_length_b 6.97\n_cell_length_c 8.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGaSe2\n_chemical_formula_sum 'Li4 Ga4 Se8'\n_cell_volume 388.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.12 0.91 0.62 1.0\n Li Li1 1 0.62 0.09 0.38 1.0\n Li Li2 1 0.62 0.59 0.12 1.0\n Li Li3 1 0.12 0.41 0.88 1.0\n Ga Ga4 1 0.62 0.57 0.63 1.0\n Ga Ga5 1 0.12 0.43 0.37 1.0\n Ga Ga6 1 0.12 0.93 0.13 1.0\n Ga Ga7 1 0.62 0.07 0.87 1.0\n Se Se8 1 0.51 0.91 0.63 1.0\n Se Se9 1 0.01 0.09 0.37 1.0\n Se Se10 1 0.01 0.59 0.13 1.0\n Se Se11 1 0.51 0.41 0.87 1.0\n Se Se12 1 0.99 0.07 0.88 1.0\n Se Se13 1 0.49 0.93 0.12 1.0\n Se Se14 1 0.49 0.43 0.38 1.0\n Se Se15 1 0.99 0.57 0.62 1.0\n", "composition": "Ga4Li4Se8", "crystal_llm_rep": "6.7 7.0 8.4\n90 90 90\nLi\n0.12 0.91 0.62\nLi\n0.62 0.09 0.38\nLi\n0.62 0.59 0.12\nLi\n0.12 0.41 0.88\nGa\n0.62 0.57 0.63\nGa\n0.12 0.43 0.37\nGa\n0.12 0.93 0.13\nGa\n0.62 0.07 0.87\nSe\n0.51 0.91 0.63\nSe\n0.01 0.09 0.37\nSe\n0.01 0.59 0.13\nSe\n0.51 0.41 0.87\nSe\n0.99 0.07 0.88\nSe\n0.49 0.93 0.12\nSe\n0.49 0.43 0.38\nSe\n0.99 0.57 0.62", "composition_energy": 4.088, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02315", "zmatrix": "Sm\nSi 1 3.2\nSi 2 3.2 1 60\nRh 3 2.4 2 49 1 90\nRh 2 2.4 4 69 1 -76\nRh 3 2.4 4 69 1 76", "atoms_params": {}, "local_env": "P6/mmm\nSm (1a) [Si]1234[Sm]5678[Si]9%10%11[Rh]%12%132[Rh]2%141[Si]1%155[Rh]5%163[Rh]349[Sm]49%17%16[Rh]%16%155[Si]5%158[Rh]821[Sm]12%12%14[Rh]%12%10%13[Si]%10%136[Rh]%1134[Rh]39%10[Si]47([Rh]1%12%13[Rh]%15824)[Rh]%17%1653\nSi (2c) [Rh]1234[Rh]567[Rh]891[Sm]12[Rh]2%10%11[Si]%12468[Rh]41%10[Sm]35[Rh]%11%124[Sm]792\nRh (3g) [Sm]1[Si]234[Sm][Si]561[Rh]1784[Rh]43[Rh]2[Si]274[Sm][Si]38([Rh]5[Rh]613)[Sm]2", "cif_p1": "data_SmSi2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmSi2Rh3\n_chemical_formula_sum 'Sm1 Si2 Rh3'\n_cell_volume 99.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.67 0.33 0.0 1.0\n Si Si2 1 0.33 0.67 0.0 1.0\n Rh Rh3 1 0.5 0.5 0.5 1.0\n Rh Rh4 1 0.5 0.0 0.5 1.0\n Rh Rh5 1 0.0 0.5 0.5 1.0\n", "composition": "Rh3Si2Sm", "crystal_llm_rep": "5.6 5.6 3.7\n90 90 119\nSm\n0.00 0.00 0.00\nSi\n0.67 0.33 0.00\nSi\n0.33 0.67 0.00\nRh\n0.50 0.50 0.50\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", "composition_energy": 0.43775728155339805, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-02320", "zmatrix": "Te\nTe 1 8.0\nTe 2 4.3 1 31\nTe 3 5.0 1 68 2 -124\nF 4 1.9 3 106 1 103\nF 3 5.0 2 71 1 -55\nF 4 1.9 5 88 1 47\nF 3 2.2 6 12 1 -53\nF 2 1.9 3 74 8 -91\nF 1 1.9 7 22 4 -112\nF 4 1.9 7 85 5 87\nF 11 2.9 3 56 9 12\nF 12 2.9 11 72 5 73\nF 3 1.9 8 80 2 83\nF 3 1.9 14 85 12 59\nF 1 1.9 10 87 3 17\nF 2 2.2 3 11 14 65\nF 3 1.9 14 87 15 88\nF 4 2.2 11 78 7 -90\nF 2 1.9 9 87 17 -87", "atoms_params": {}, "local_env": "P2_12_12_1\nF (4a) F[Te]F.F[Te]F.[F].[F]\nF (4a) F[Te]F.[F]\nF (4a) F[Te]F.[F]\nTe (4a) F[Te]F.[F].[F].[F]\nF (4a) F[Te]F.[F].[F].[F]", "cif_p1": "data_TeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 6.22\n_cell_length_c 9.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeF4\n_chemical_formula_sum 'Te4 F16'\n_cell_volume 341.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.15 1.0 0.62 1.0\n Te Te1 1 0.35 0.0 0.12 1.0\n Te Te2 1 0.65 0.5 0.38 1.0\n Te Te3 1 0.85 0.5 0.88 1.0\n F F4 1 0.7 0.24 0.95 1.0\n F F5 1 0.09 0.84 0.04 1.0\n F F6 1 0.59 0.66 0.96 1.0\n F F7 1 0.44 0.71 0.25 1.0\n F F8 1 0.14 0.04 0.28 1.0\n F F9 1 0.36 0.96 0.78 1.0\n F F10 1 0.64 0.46 0.72 1.0\n F F11 1 0.41 0.16 0.54 1.0\n F F12 1 0.06 0.29 0.75 1.0\n F F13 1 0.86 0.54 0.22 1.0\n F F14 1 0.91 0.34 0.46 1.0\n F F15 1 0.3 0.74 0.55 1.0\n F F16 1 0.56 0.21 0.25 1.0\n F F17 1 0.8 0.76 0.45 1.0\n F F18 1 0.94 0.79 0.75 1.0\n F F19 1 0.2 0.26 0.05 1.0\n", "composition": "F16Te4", "crystal_llm_rep": "5.6 6.2 9.8\n90 90 90\nTe\n0.15 1.00 0.62\nTe\n0.35 0.00 0.12\nTe\n0.65 0.50 0.38\nTe\n0.85 0.50 0.88\nF\n0.70 0.24 0.95\nF\n0.09 0.84 0.04\nF\n0.59 0.66 0.96\nF\n0.44 0.71 0.25\nF\n0.14 0.04 0.28\nF\n0.36 0.96 0.78\nF\n0.64 0.46 0.72\nF\n0.41 0.16 0.54\nF\n0.06 0.29 0.75\nF\n0.86 0.54 0.22\nF\n0.91 0.34 0.46\nF\n0.30 0.74 0.55\nF\n0.56 0.21 0.25\nF\n0.80 0.76 0.45\nF\n0.94 0.79 0.75\nF\n0.20 0.26 0.05", "composition_energy": 2.391999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02321", "zmatrix": "Li\nLi 1 2.3\nSn 1 2.8 2 99\nN 2 2.1 1 59 3 144\nN 1 2.1 2 59 3 36", "atoms_params": {}, "local_env": "P-3m1\nSn (1a) [N][Sn]([N])([N])[N].[N].[N]\nLi (2d) [Li]N([Li])[Li].[Li][N].[N].[N]\nN (2d) [Li][N]([Li])([Li])[Li].[Sn].[Sn].[Sn]", "cif_p1": "data_Li2SnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2SnN2\n_chemical_formula_sum 'Li2 Sn1 N2'\n_cell_volume 51.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.67 0.33 0.38 1.0\n Li Li1 1 0.33 0.67 0.62 1.0\n Sn Sn2 1 0.0 0.0 0.0 1.0\n N N3 1 0.67 0.33 0.77 1.0\n N N4 1 0.33 0.67 0.23 1.0\n", "composition": "Li2N2Sn", "crystal_llm_rep": "3.3 3.3 5.5\n90 90 120\nLi\n0.67 0.33 0.38\nLi\n0.33 0.67 0.62\nSn\n0.00 0.00 0.00\nN\n0.67 0.33 0.77\nN\n0.33 0.67 0.23", "composition_energy": 0.7549999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02331", "zmatrix": "Re\nRe 1 6.3\nRe 1 3.2 2 138\nRe 3 4.5 1 109 2 0\nRe 1 3.1 2 43 3 180\nRe 4 3.1 3 73 1 -1\nRe 2 3.1 6 2 5 21\nRe 3 3.1 4 68 6 178\nSi 6 2.5 4 55 7 -130\nSi 5 2.7 1 92 3 0\nSi 7 2.5 6 50 9 2\nSi 5 2.5 10 61 1 -135\nSi 6 2.4 1 20 7 76\nSi 8 2.5 4 31 3 -48\nSi 13 2.4 5 25 7 45\nSi 7 2.5 2 53 11 1\nSi 5 2.5 1 53 15 -79\nSi 6 2.5 3 25 14 84\nSi 3 2.5 1 51 13 86\nSi 2 2.4 12 19 5 135\nSi 6 2.5 9 61 11 -67\nSi 2 2.5 15 39 5 -46", "atoms_params": {}, "local_env": "Cm\nSi (1a) [Re]12[Si]3[Si]4562[Si]1[Re]125[Re]534[Re@]34[Si]6[Re@@]24[Si@@]153\nSi (1a) [Re]12[Si]3[Si]4562[Si]1[Re]125[Re]534[Re@]34[Si]6[Re@@]24[Si@@]153\nSi (1a) [Si]1[Re@]23[Re@]45[Si]6783[Re]31([Si]4)[Si][Re]126[Re]58([Si]73)[Si]1\nSi (1a) [Si]1[Re@]23[Re@]45[Si]6783[Re]31([Si][Re@]58[Re@]26[Si]73)[Si]4\nSi (1a) [Si]1[Re@]23[Si][Re@]45[Re@@]61[Re@]17[Si]2[Si]2461[Si]3[Re@@]572\nSi (1a) [Si]1[Re]234[Re]561[Si]1783[Si]2[Re@]2([Si]57)[Si][Re@]41[Re@]68[Si]2\nSi (1a) [Si]1[Re]234[Si][Re]567[Re]891[Si]1%1045[Re]48([Si]2)[Si]691[Re]7%104[Si]3\nSi (1a) [Si]1[Re]234[Si][Re]567[Re]891[Si]1%1045[Re]48([Si]2)[Si]691[Re]7%104[Si]3\nSi (1a) [Si]1[Re]234[Si][Re]567[Re]891[Si]1%1045[Re]48([Si]2)[Si]691[Re]7%104[Si]3\nSi (1a) [Si]1[Re]234[Si][Re]567[Re]891[Si]1%1045[Si]2[Re@@]28[Si]69%10[Re@]72[Si]31\nRe (1a) [Si]1[Si]2[Si]3[Re]4562[Si]1[Si]4[Si@@]3([Si]5)[Si]6.[Si].[Si]\nRe (1a) [Si]1[Si][Re]234([Si]1)[Si][Si][Si]4[Si]3[Si]2\nRe (1a) [Si]1[Si][Re]2345[Si]1[Si@]([Si]3)([Si]4)[Si]5[Si][Si]2\nSi (1a) [Si][Re]1([Si])[Re][Si@@]23[Si@@]41[Re@@]2([Re@@]34[Si])[Si]\nSi (1a) [Si][Re]1([Si])[Re][Si@@]23[Si@@]41[Re]12([Re]34([Si]1)[Si])[Si]\nRe (1a) [Si][Re]12([Si])([Si])[Si][Si]2[Si]1.[Si].[Si]\nSi (1a) [Si][Re]123[Re]45([Si@]62[Re]271[Si]1834[Si]7[Re]1[Si]8[Re@]562)[Si]\nSi (1a) [Si][Re]123[Si]4567[Re]82([Si]234[Re@@]31[Si]7[Re]5[Si]6[Re@@]823)[Si]\nRe (1a) [Si][Si@]12[Si][Si]3[Re]4562[Si]1[Si]4[Si@@]3([Si]5)[Si]6\nRe (1a) [Si][Si]1[Si]234[Re]1([Si]2)([Si]3)([Si]4[Si])[Si]\nRe (1a) [Si][Si]1[Si]2[Si]3[Re]4562[Si]1[Si]4[Si@@]3([Si]5)[Si]6\nRe (1a) [Si][Si][Re]123([Si][Si]1)[Si][Si]3([Si]2)([Si])[Si]", "cif_p1": "data_Re4Si7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.14\n_cell_length_b 8.37\n_cell_length_c 11.81\n_cell_angle_alpha 92.58\n_cell_angle_beta 97.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re4Si7\n_chemical_formula_sum 'Re8 Si14'\n_cell_volume 307.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.75 0.26 0.5 1.0\n Re Re1 1 0.13 0.89 0.26 1.0\n Re Re6 1 0.87 0.13 0.75 1.0\n Re Re8 1 0.5 0.5 0.99 1.0\n Re Re14 1 0.62 0.38 0.25 1.0\n Re Re15 1 0.38 0.64 0.76 1.0\n Re Re17 1 0.25 0.76 0.5 1.0\n Re Re18 1 1.0 0.02 1.0 1.0\n Si Si2 1 0.96 0.73 0.92 1.0\n Si Si3 1 0.58 0.08 0.16 1.0\n Si Si4 1 0.83 0.83 0.66 1.0\n Si Si5 1 0.04 0.31 0.08 1.0\n Si Si7 1 0.3 0.44 0.61 1.0\n Si Si9 1 0.46 0.22 0.91 1.0\n Si Si10 1 0.2 0.48 0.41 1.0\n Si Si11 1 0.71 0.96 0.42 1.0\n Si Si12 1 0.16 0.18 0.33 1.0\n Si Si13 1 0.91 0.42 0.81 1.0\n Si Si16 1 0.29 0.06 0.59 1.0\n Si Si19 1 0.06 0.67 0.12 1.0\n Si Si20 1 0.42 0.93 0.83 1.0\n Si Si21 1 0.66 0.68 0.32 1.0\n", "composition": "Re8Si14", "crystal_llm_rep": "3.1 8.4 11.8\n92 97 89\nRe\n0.75 0.26 0.50\nRe\n0.13 0.89 0.26\nRe\n0.87 0.13 0.75\nRe\n0.50 0.50 0.99\nRe\n0.62 0.38 0.25\nRe\n0.38 0.64 0.76\nRe\n0.25 0.76 0.50\nRe\n1.00 0.02 1.00\nSi\n0.96 0.73 0.92\nSi\n0.58 0.08 0.16\nSi\n0.83 0.83 0.66\nSi\n0.04 0.31 0.08\nSi\n0.30 0.44 0.61\nSi\n0.46 0.22 0.91\nSi\n0.20 0.48 0.41\nSi\n0.71 0.96 0.42\nSi\n0.16 0.18 0.33\nSi\n0.91 0.42 0.81\nSi\n0.29 0.06 0.59\nSi\n0.06 0.67 0.12\nSi\n0.42 0.93 0.83\nSi\n0.66 0.68 0.32", "composition_energy": 2.4233009708737865, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02332", "zmatrix": "B\nB 1 8.8\nB 2 1.7 1 53\nB 1 1.7 3 64 2 0\nB 3 3.2 2 90 4 0\nB 5 1.9 4 45 1 0\nB 4 3.2 1 90 6 -180\nB 3 3.2 2 90 5 180\nW 5 2.2 6 70 4 0\nW 6 2.2 5 70 3 0\nW 8 2.4 3 48 10 0\nW 7 2.4 4 48 9 0", "atoms_params": {}, "local_env": "P6_3/mmc\nB (2b) [W][B@]12B3[W]4[W]567B1[W@]16[B@]25[W@]31[W]47\nB (2d) [W][B@@]12B3[B@]45[W@]67[W@@]81[W@@]12[W]4[W]571[B@]368\nW (4f) B1=BB2[B]B([B]1)[W]1342[B][B]4([B]1)[B]3\nB (4f) [W]12[W]3[W]1B1[W]45B2[B]15B34", "cif_p1": "data_B2W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 14.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2W\n_chemical_formula_sum 'B8 W4'\n_cell_volume 111.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 1.0 0.75 1.0\n B B1 1 1.0 0.0 0.25 1.0\n B B2 1 0.67 0.33 0.25 1.0\n B B3 1 0.33 0.67 0.75 1.0\n B B4 1 0.67 0.33 0.48 1.0\n B B5 1 0.33 0.67 0.52 1.0\n B B6 1 0.33 0.67 0.98 1.0\n B B7 1 0.67 0.33 0.02 1.0\n W W8 1 0.67 0.33 0.63 1.0\n W W9 1 0.33 0.67 0.37 1.0\n W W10 1 0.33 0.67 0.13 1.0\n W W11 1 0.67 0.33 0.87 1.0\n", "composition": "B8W4", "crystal_llm_rep": "3.0 3.0 14.1\n90 90 120\nB\n0.00 1.00 0.75\nB\n1.00 0.00 0.25\nB\n0.67 0.33 0.25\nB\n0.33 0.67 0.75\nB\n0.67 0.33 0.48\nB\n0.33 0.67 0.52\nB\n0.33 0.67 0.98\nB\n0.67 0.33 0.02\nW\n0.67 0.33 0.63\nW\n0.33 0.67 0.37\nW\n0.33 0.67 0.13\nW\n0.67 0.33 0.87", "composition_energy": 1.7079999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02335", "zmatrix": "Ti\nTi 1 3.8\nTi 1 3.0 2 92\nTi 3 2.7 1 62 2 -37\nGa 2 2.6 1 46 4 90\nGa 1 2.6 2 46 4 90", "atoms_params": {}, "local_env": "P6_3/mmc\nTi (2a) [Ga]12[Ti]345[Ga]6[Ti@]72[Ga]2[Ti@@]81[Ti@@]14[Ti@]45[Ti@]57[Ti@]76[Ga]3[Ti@@]31[Ga]8[Ti]245[Ga]73\nGa (2c) [Ti]12[Ti@]34[Ti]567[Ti@]82[Ti]29%10[Ti@]%111[Ti]13([Ti@]45[Ti]([Ti@@]2%111)[Ti@@]689)[Ga]7%10\nTi (2d) [Ti]1[Ga]2[Ti]3[Ti]4[Ga]5[Ti]1[Ti]125([Ga]34)[Ga]2[Ti]3[Ga]1[Ti]23", "cif_p1": "data_Ti2Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 5.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Ga\n_chemical_formula_sum 'Ti4 Ga2'\n_cell_volume 97.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.67 0.33 0.25 1.0\n Ti Ti1 1 0.33 0.67 0.75 1.0\n Ti Ti2 1 0.0 0.0 0.0 1.0\n Ti Ti3 1 0.0 0.0 0.5 1.0\n Ga Ga4 1 0.67 0.33 0.75 1.0\n Ga Ga5 1 0.33 0.67 0.25 1.0\n", "composition": "Ga2Ti4", "crystal_llm_rep": "4.5 4.5 5.5\n90 90 120\nTi\n0.67 0.33 0.25\nTi\n0.33 0.67 0.75\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nGa\n0.67 0.33 0.75\nGa\n0.33 0.67 0.25", "composition_energy": 0.8979999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02338", "zmatrix": "Ti\nTi 1 5.7\nTi 2 3.3 1 54\nTi 1 3.3 2 54 3 -180\nZn 3 3.2 1 46 2 -135\nZn 4 3.2 2 46 1 135\nZn 1 3.2 4 60 3 36\nZn 2 3.2 7 59 3 71\nN 7 2.1 1 74 3 -88\nN 2 1.9 8 38 6 -87\nN 3 1.9 8 37 5 40\nN 7 2.1 6 37 4 -104\nN 3 1.9 9 55 11 -104\nN 4 1.9 6 38 10 -66\nN 4 1.9 1 32 8 -32\nN 3 1.9 2 32 7 -32", "atoms_params": {}, "local_env": "Pna2_1\nTi (4a) [N][Ti]([N])([N])[N]\nZn (4a) [N][Zn]([N])([N])[N]\nN (4a) [Ti][N]([Zn])([Zn])[Ti]\nN (4a) [Ti][N]([Zn])([Zn])[Ti]", "cif_p1": "data_TiZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.7\n_cell_length_c 6.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiZnN2\n_chemical_formula_sum 'Ti4 Zn4 N8'\n_cell_volume 196.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 1.0 0.08 0.37 1.0\n Ti Ti1 1 0.5 0.92 0.63 1.0\n Ti Ti2 1 0.5 0.42 0.87 1.0\n Ti Ti3 1 1.0 0.58 0.13 1.0\n Zn Zn4 1 1.0 0.09 0.88 1.0\n Zn Zn5 1 0.5 0.91 0.12 1.0\n Zn Zn6 1 0.5 0.41 0.38 1.0\n Zn Zn7 1 1.0 0.59 0.62 1.0\n N N8 1 0.37 0.07 0.39 1.0\n N N9 1 0.87 0.93 0.61 1.0\n N N10 1 0.87 0.43 0.89 1.0\n N N11 1 0.37 0.57 0.11 1.0\n N N12 1 0.39 0.09 0.86 1.0\n N N13 1 0.89 0.91 0.14 1.0\n N N14 1 0.89 0.41 0.36 1.0\n N N15 1 0.39 0.59 0.64 1.0\n", "composition": "N8Ti4Zn4", "crystal_llm_rep": "5.2 5.7 6.6\n90 90 90\nTi\n1.00 0.08 0.37\nTi\n0.50 0.92 0.63\nTi\n0.50 0.42 0.87\nTi\n1.00 0.58 0.13\nZn\n1.00 0.09 0.88\nZn\n0.50 0.91 0.12\nZn\n0.50 0.41 0.38\nZn\n1.00 0.59 0.62\nN\n0.37 0.07 0.39\nN\n0.87 0.93 0.61\nN\n0.87 0.43 0.89\nN\n0.37 0.57 0.11\nN\n0.39 0.09 0.86\nN\n0.89 0.91 0.14\nN\n0.89 0.41 0.36\nN\n0.39 0.59 0.64", "composition_energy": 1.1159999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02346", "zmatrix": "K\nK 1 4.2\nK 2 4.3 1 89\nK 3 4.2 2 89 1 180\nMn 4 3.7 3 56 2 -133\nMn 1 3.6 2 55 3 -46\nMn 3 3.7 6 70 5 -60\nMn 2 3.6 4 36 3 -91\nF 6 2.1 2 49 1 -58\nF 2 2.9 6 87 8 89\nF 3 2.9 9 61 2 61\nF 5 2.1 3 48 4 58\nF 8 2.1 3 48 4 -58\nF 3 2.9 12 63 11 -65\nF 6 2.1 8 6 2 79\nF 2 2.8 1 44 10 50\nF 2 2.8 11 60 13 -76\nF 8 2.1 2 54 15 122\nF 3 2.9 11 62 14 62\nF 6 2.1 7 7 3 6", "atoms_params": {}, "local_env": "Pnma\nMn (4b) F[Mn](F)(F)(F)(F)F\nK (4c) F[K].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (4c) F[Mn][K].[K][Mn]\nF (8d) [K][Mn][K].F[Mn]", "cif_p1": "data_KMnF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01\n_cell_length_b 6.03\n_cell_length_c 8.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnF3\n_chemical_formula_sum 'K4 Mn4 F12'\n_cell_volume 307.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K12 1 0.99 0.0 0.75 1.0\n K K13 1 0.49 0.5 0.75 1.0\n K K14 1 0.51 0.5 0.25 1.0\n K K15 1 0.01 1.0 0.25 1.0\n Mn Mn16 1 0.0 0.5 0.0 1.0\n Mn Mn17 1 0.5 0.0 0.5 1.0\n Mn Mn18 1 0.5 0.0 0.0 1.0\n Mn Mn19 1 0.0 0.5 0.5 1.0\n F F0 1 0.73 0.27 0.52 1.0\n F F1 1 0.23 0.23 0.98 1.0\n F F2 1 0.77 0.77 0.48 1.0\n F F3 1 0.27 0.73 0.02 1.0\n F F4 1 0.27 0.73 0.48 1.0\n F F5 1 0.77 0.77 0.02 1.0\n F F6 1 0.23 0.23 0.52 1.0\n F F7 1 0.73 0.27 0.98 1.0\n F F8 1 0.5 0.96 0.75 1.0\n F F9 1 0.0 0.54 0.75 1.0\n F F10 1 1.0 0.46 0.25 1.0\n F F11 1 0.5 0.04 0.25 1.0\n", "composition": "F12K4Mn4", "crystal_llm_rep": "6.0 6.0 8.5\n90 90 90\nK\n0.99 0.00 0.75\nK\n0.49 0.50 0.75\nK\n0.51 0.50 0.25\nK\n0.01 1.00 0.25\nMn\n0.00 0.50 0.00\nMn\n0.50 0.00 0.50\nMn\n0.50 0.00 0.00\nMn\n0.00 0.50 0.50\nF\n0.73 0.27 0.52\nF\n0.23 0.23 0.98\nF\n0.77 0.77 0.48\nF\n0.27 0.73 0.02\nF\n0.27 0.73 0.48\nF\n0.77 0.77 0.02\nF\n0.23 0.23 0.52\nF\n0.73 0.27 0.98\nF\n0.50 0.96 0.75\nF\n0.00 0.54 0.75\nF\n1.00 0.46 0.25\nF\n0.50 0.04 0.25", "composition_energy": 0.7920000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02349", "zmatrix": "Tb\nCu 1 3.2\nCu 1 3.2 2 84\nCu 2 2.5 1 59 3 -96\nCu 2 2.5 3 30 4 59\nCu 5 2.5 3 60 1 66", "atoms_params": {}, "local_env": "P6/mmm\nTb (1a) [Tb@@]123[Cu]4567[Cu@]89[Cu]%10%11%121[Cu@@]14[Cu@@]45[Cu]5%13%147[Cu]7%15%163[Cu@]3([Cu]%17%18%192[Cu]2%20%12([Cu@]%101[Cu@]3%19%20)[Cu@]9%11[Cu@@]%182[Cu@]7%17[Cu@]%13%15[Cu@]685)[Cu@@]4%14%16\nCu (2c) [Cu]123[Cu]4567[Tb]89%102[Cu]2%11%121[Tb]1%1334[Cu]34%145[Cu]5%1568[Cu]6723[Cu]23%111[Cu]19%126[Cu]%105[Tb]%14%1531[Cu]%1342\nCu (3g) [Cu]12345[Cu]6789[Cu]%10%111[Tb]1%124[Tb]4%133[Cu]326[Tb]268[Tb]89%10[Cu]9%10%111[Cu]1%1157[Cu]5432[Cu]%12%1391[Cu]68%10%115", "cif_p1": "data_TbCu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCu5\n_chemical_formula_sum 'Tb1 Cu5'\n_cell_volume 89.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.5 0.5 1.0\n Cu Cu3 1 0.67 0.33 0.0 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n Cu Cu5 1 0.33 0.67 0.0 1.0\n", "composition": "Cu5Tb", "crystal_llm_rep": "5.0 5.0 4.1\n90 90 120\nTb\n0.00 0.00 0.00\nCu\n0.50 0.00 0.50\nCu\n0.00 0.50 0.50\nCu\n0.67 0.33 0.00\nCu\n0.50 0.50 0.50\nCu\n0.33 0.67 0.00", "composition_energy": 0.032, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-02350", "zmatrix": "Ce\nCe 1 5.2\nBr 1 3.1 2 68\nBr 2 3.1 1 68 3 180\nBr 2 3.1 1 36 3 -86\nBr 1 3.1 2 36 5 -180\nBr 2 3.1 4 75 5 -78\nBr 1 3.1 3 75 6 78", "atoms_params": {}, "local_env": "P6_3/m\nCe (2c) Br[Ce](Br)(Br)(Br)(Br)Br.[Br].[Br].[Br]\nBr (6h) Br[Ce](Br)(Br)Br.Br[Ce](Br)(Br)Br.Br[Ce]", "cif_p1": "data_CeBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.18\n_cell_length_b 8.18\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeBr3\n_chemical_formula_sum 'Ce2 Br6'\n_cell_volume 252.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.67 0.33 0.75 1.0\n Ce Ce1 1 0.33 0.67 0.25 1.0\n Br Br2 1 0.91 0.61 0.25 1.0\n Br Br3 1 0.09 0.39 0.75 1.0\n Br Br4 1 0.61 0.7 0.75 1.0\n Br Br5 1 0.39 0.3 0.25 1.0\n Br Br6 1 0.3 0.91 0.75 1.0\n Br Br7 1 0.7 0.09 0.25 1.0\n", "composition": "Br6Ce2", "crystal_llm_rep": "8.2 8.2 4.4\n90 90 120\nCe\n0.67 0.33 0.75\nCe\n0.33 0.67 0.25\nBr\n0.91 0.61 0.25\nBr\n0.09 0.39 0.75\nBr\n0.61 0.70 0.75\nBr\n0.39 0.30 0.25\nBr\n0.30 0.91 0.75\nBr\n0.70 0.09 0.25", "composition_energy": 1.532, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02356", "zmatrix": "Pd\nPd 1 2.9\nPd 2 5.4 1 115\nPd 2 2.9 3 30 1 -158\nPd 1 3.6 2 90 3 -18\nPd 3 2.9 4 57 5 11\nS 5 2.4 6 52 1 -62\nS 1 2.4 2 52 5 -62", "atoms_params": {}, "local_env": "Cmcm\nPd (2b) [Pd]1[S]2[Pd][Pd]3[Pd]1[Pd]1423[S]2[Pd][Pd]4[Pd]1[Pd]2\nS (2c) [Pd]12[Pd]3S4562[Pd@@]21[Pd@]15[Pd@@]34[Pd@]621\nPd (4g) [Pd]12[Pd]3[Pd@@]41[S@]1[Pd]5674[S@]23[Pd@]25[Pd@]36[Pd]1[Pd@]723", "cif_p1": "data_Pd3S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd3S\n_chemical_formula_sum 'Pd6 S2'\n_cell_volume 129.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.15 0.54 0.75 1.0\n Pd Pd1 1 0.54 0.15 0.75 1.0\n Pd Pd2 1 1.0 0.0 0.0 1.0\n Pd Pd3 1 1.0 0.0 0.5 1.0\n Pd Pd4 1 0.46 0.85 0.25 1.0\n Pd Pd5 1 0.85 0.46 0.25 1.0\n S S6 1 0.31 0.31 0.25 1.0\n S S7 1 0.69 0.69 0.75 1.0\n", "composition": "Pd6S2", "crystal_llm_rep": "4.6 4.6 6.4\n90 90 107\nPd\n0.15 0.54 0.75\nPd\n0.54 0.15 0.75\nPd\n1.00 0.00 0.00\nPd\n1.00 0.00 0.50\nPd\n0.46 0.85 0.25\nPd\n0.85 0.46 0.25\nS\n0.31 0.31 0.25\nS\n0.69 0.69 0.75", "composition_energy": 0.8360000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02359", "zmatrix": "K\nK 1 6.3\nK 1 8.6 2 85\nK 1 4.3 3 40 2 71\nK 1 4.2 4 61 2 -48\nK 3 4.2 4 49 1 70\nK 4 4.2 5 61 3 -51\nK 2 4.2 1 45 5 180\nP 4 3.4 5 51 7 -65\nP 4 3.4 6 51 1 -98\nP 9 2.2 4 70 8 11\nP 1 3.5 10 90 4 -163\nP 5 3.4 2 51 9 131\nP 9 2.2 4 70 7 74\nP 5 3.3 1 53 12 1\nP 5 3.4 3 19 4 38\nP 7 3.5 9 83 13 -53\nP 16 2.2 15 30 5 -116\nP 17 2.2 7 73 14 -71\nP 12 2.2 1 70 18 -74", "atoms_params": {}, "local_env": "Fddd\nP (4f) [P][P][P]\nK (4g) [K]P1P=P[P](P=P1)([K])[K].[P][P].[P][P]\nK (4g) [P]P([K])[K].[P]P([K])[K].[P]P([K])[K].[P][P][K]\nP (8h) [P][P][P]", "cif_p1": "data_K2P3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.4\n_cell_length_b 8.57\n_cell_length_c 10.36\n_cell_angle_alpha 78.54\n_cell_angle_beta 66.07\n_cell_angle_gamma 60.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2P3\n_chemical_formula_sum 'K8 P12'\n_cell_volume 594.27\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.25 0.5 1.0\n K K1 1 0.5 0.25 1.0 1.0\n K K2 1 0.99 0.75 0.02 1.0\n K K3 1 0.26 0.75 0.48 1.0\n K K4 1 0.74 0.25 0.52 1.0\n K K5 1 0.5 0.75 0.0 1.0\n K K6 1 0.75 0.75 0.5 1.0\n K K7 1 0.01 0.25 0.98 1.0\n P P8 1 0.42 0.6 0.75 1.0\n P P9 1 0.02 0.96 0.25 1.0\n P P10 1 0.27 0.46 0.75 1.0\n P P11 1 0.17 0.1 0.25 1.0\n P P12 1 0.98 0.04 0.75 1.0\n P P13 1 0.28 0.9 0.75 1.0\n P P14 1 0.72 0.1 0.25 1.0\n P P15 1 0.73 0.54 0.25 1.0\n P P16 1 0.98 0.6 0.75 1.0\n P P17 1 0.58 0.4 0.25 1.0\n P P18 1 0.83 0.9 0.75 1.0\n P P19 1 0.02 0.4 0.25 1.0\n", "composition": "K8P12", "crystal_llm_rep": "8.4 8.6 10.4\n78 66 60\nK\n0.25 0.25 0.50\nK\n0.50 0.25 1.00\nK\n0.99 0.75 0.02\nK\n0.26 0.75 0.48\nK\n0.74 0.25 0.52\nK\n0.50 0.75 0.00\nK\n0.75 0.75 0.50\nK\n0.01 0.25 0.98\nP\n0.42 0.60 0.75\nP\n0.02 0.96 0.25\nP\n0.27 0.46 0.75\nP\n0.17 0.10 0.25\nP\n0.98 0.04 0.75\nP\n0.28 0.90 0.75\nP\n0.72 0.10 0.25\nP\n0.73 0.54 0.25\nP\n0.98 0.60 0.75\nP\n0.58 0.40 0.25\nP\n0.83 0.90 0.75\nP\n0.02 0.40 0.25", "composition_energy": 3.940000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02362", "zmatrix": "Y\nIn 1 3.3\nIn 2 3.3 1 60\nIn 3 3.3 1 60 2 71", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [In][Y]([In])([In])([In])([In])[In].[In].[In].[In].[In].[In].[In]\nIn (3c) [In]1[Y]23[In][Y]451[In][Y]16([In]4)[In]5[Y]([In]2)([In]3)([In]1)[In]6", "cif_p1": "data_YIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YIn3\n_chemical_formula_sum 'Y1 In3'\n_cell_volume 100.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n In In1 1 0.0 0.5 0.5 1.0\n In In2 1 0.5 0.5 0.0 1.0\n In In3 1 0.5 0.0 0.5 1.0\n", "composition": "In3Y", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nY\n0.00 0.00 0.00\nIn\n0.00 0.50 0.50\nIn\n0.50 0.50 0.00\nIn\n0.50 0.00 0.50", "composition_energy": 1.869, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-02382", "zmatrix": "K\nK 1 4.4\nK 1 3.9 2 73\nK 2 3.9 3 58 1 -180\nS 2 3.6 1 58 3 -68\nS 5 3.0 4 46 3 89\nS 3 3.6 4 58 2 68\nS 7 3.0 1 46 2 -89\nO 2 3.3 5 81 6 -110\nO 3 3.2 4 48 7 94\nO 7 1.5 3 49 8 -84\nO 8 1.5 2 27 1 33\nO 11 3.1 3 67 10 75\nO 2 2.8 4 46 9 30\nO 8 1.7 7 28 12 126\nO 7 1.5 11 112 15 116\nO 3 2.8 1 46 11 -83\nO 6 1.5 3 27 4 -33\nO 5 1.5 2 49 9 -26\nO 6 1.7 5 28 18 -126\nO 5 1.5 19 112 20 -116\nO 12 3.1 2 67 1 57", "atoms_params": {}, "local_env": "C2/c\nO (2e) [S]O[S]\nO (4f) O=S\nO (4f) O=S\nO (4f) O=S\nS (4f) [O]S(=O)(=O)[O]\nK (4f) [O][K].[O].[O].[O].[O].[O].[O].[O].[O]", "cif_p1": "data_K2S2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.36\n_cell_length_b 7.36\n_cell_length_c 7.42\n_cell_angle_alpha 88.21\n_cell_angle_beta 88.21\n_cell_angle_gamma 60.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2S2O7\n_chemical_formula_sum 'K4 S4 O14'\n_cell_volume 350.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.2 0.51 0.85 1.0\n K K1 1 0.51 0.2 0.35 1.0\n K K2 1 0.49 0.8 0.65 1.0\n K K3 1 0.8 0.49 0.15 1.0\n S S4 1 0.08 0.71 0.36 1.0\n S S5 1 0.29 0.92 0.14 1.0\n S S6 1 0.92 0.29 0.64 1.0\n S S7 1 0.71 0.08 0.86 1.0\n O O8 1 0.2 0.13 0.09 1.0\n O O9 1 0.87 0.8 0.41 1.0\n O O10 1 0.85 0.45 0.78 1.0\n O O11 1 0.55 0.15 0.72 1.0\n O O12 1 0.8 0.87 0.91 1.0\n O O13 1 0.65 0.23 0.0 1.0\n O O14 1 0.92 0.08 0.75 1.0\n O O15 1 0.77 0.35 0.5 1.0\n O O16 1 0.35 0.77 1.0 1.0\n O O17 1 0.45 0.85 0.28 1.0\n O O18 1 0.15 0.55 0.22 1.0\n O O19 1 0.08 0.92 0.25 1.0\n O O20 1 0.23 0.65 0.5 1.0\n O O21 1 0.13 0.2 0.59 1.0\n", "composition": "K4O14S4", "crystal_llm_rep": "7.4 7.4 7.4\n88 88 60\nK\n0.20 0.51 0.85\nK\n0.51 0.20 0.35\nK\n0.49 0.80 0.65\nK\n0.80 0.49 0.15\nS\n0.08 0.71 0.36\nS\n0.29 0.92 0.14\nS\n0.92 0.29 0.64\nS\n0.71 0.08 0.86\nO\n0.20 0.13 0.09\nO\n0.87 0.80 0.41\nO\n0.85 0.45 0.78\nO\n0.55 0.15 0.72\nO\n0.80 0.87 0.91\nO\n0.65 0.23 0.00\nO\n0.92 0.08 0.75\nO\n0.77 0.35 0.50\nO\n0.35 0.77 1.00\nO\n0.45 0.85 0.28\nO\n0.15 0.55 0.22\nO\n0.08 0.92 0.25\nO\n0.23 0.65 0.50\nO\n0.13 0.20 0.59", "composition_energy": 2.076000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02384", "zmatrix": "Eu\nP 1 3.8\nP 1 3.2 2 69\nPd 3 2.5 2 36 1 -90\nPd 2 2.5 3 36 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nEu (1a) [Eu]1[P@]23P4[Pd@]56[Pd@]78[P@]91P1[Pd@@]%10%11[Pd@@]2([Pd@]23P([Pd@@]1%112)P1[Pd@@]79[Pd@]451)P%10P68\nPd (2d) [Pd]123[Eu]456P783[Eu]394P4%106[Pd]6%115P5%122[Eu]2%131[Eu]165P5%13([Pd]732[Pd]84%11%125)[Pd]9%101\nP (2e) [P]P123[Pd]4[Pd]2[Pd]1[Pd]34", "cif_p1": "data_Eu(PPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 5.77\n_cell_angle_alpha 111.31\n_cell_angle_beta 111.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(PPd)2\n_chemical_formula_sum 'Eu1 P2 Pd2'\n_cell_volume 87.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n P P1 1 0.39 0.39 0.78 1.0\n P P2 1 0.61 0.61 0.22 1.0\n Pd Pd3 1 0.75 0.25 0.5 1.0\n Pd Pd4 1 0.25 0.75 0.5 1.0\n", "composition": "EuP2Pd2", "crystal_llm_rep": "4.2 4.2 5.8\n111 111 90\nEu\n0.00 0.00 0.00\nP\n0.39 0.39 0.78\nP\n0.61 0.61 0.22\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", "composition_energy": 0.7140000000000001, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02388", "zmatrix": "K\nK 1 4.1\nMn 2 3.6 1 76\nF 3 2.1 1 0 2 180\nF 2 2.6 1 47 4 180\nF 3 2.1 2 54 4 119\nF 3 2.1 2 54 6 123", "atoms_params": {}, "local_env": "I4/mmm\nMn (1a) F[Mn](F)(F)(F)(F)F\nF (2c) F[Mn]([K])[K].[K][Mn][K]\nK (2e) F[K].[F].[F].[F].[F].[F].[F].[F].[F]\nF (2e) F[Mn].[K]", "cif_p1": "data_K2MnF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 7.37\n_cell_angle_alpha 106.76\n_cell_angle_beta 106.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2MnF4\n_chemical_formula_sum 'K2 Mn1 F4'\n_cell_volume 121.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.35 0.35 0.71 1.0\n K K1 1 0.65 0.65 0.29 1.0\n Mn Mn2 1 0.0 0.0 0.0 1.0\n F F3 1 0.16 0.16 0.32 1.0\n F F4 1 0.84 0.84 0.68 1.0\n F F5 1 0.0 0.5 0.0 1.0\n F F6 1 0.5 0.0 0.0 1.0\n", "composition": "F4K2Mn", "crystal_llm_rep": "4.3 4.3 7.4\n106 106 90\nK\n0.35 0.35 0.71\nK\n0.65 0.65 0.29\nMn\n0.00 0.00 0.00\nF\n0.16 0.16 0.32\nF\n0.84 0.84 0.68\nF\n0.00 0.50 0.00\nF\n0.50 0.00 0.00", "composition_energy": 0.283, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-02403", "zmatrix": "Y\nNi 1 3.1\nNi 2 2.7 1 63\nP 2 2.3 3 53 1 -101\nP 3 2.3 2 53 1 -79", "atoms_params": {}, "local_env": "I4/mmm\nY (1a) P12[Ni@]34[Ni@@]51[Ni@@]16[Ni@]73[P@]34[Y]489%10[P@]%112[Ni@]2%12[Ni@]%13%11[P@@]39[Ni@]3%13[Ni@]%12([P@@]%102[P@@]514)P3[P@@]678\nNi (2d) [Ni]1P234[Y]P56([Y]2)[Ni]2784P41([Y]P8([Ni]32)([Y]4)[Ni]6)[Ni]57\nP (2e) [Y]1P234[Ni@@]56[Ni@@]72[Ni]283[Ni]345[Y]452[P@@]1([Y@@]784)[Y@]635", "cif_p1": "data_Y(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 5.45\n_cell_angle_alpha 110.89\n_cell_angle_beta 110.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(NiP)2\n_chemical_formula_sum 'Y1 Ni2 P2'\n_cell_volume 71.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n Ni Ni2 1 0.25 0.75 0.5 1.0\n P P3 1 0.38 0.38 0.75 1.0\n P P4 1 0.62 0.62 0.25 1.0\n", "composition": "Ni2P2Y", "crystal_llm_rep": "3.9 3.9 5.4\n110 110 90\nY\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nP\n0.38 0.38 0.75\nP\n0.62 0.62 0.25", "composition_energy": 0.712, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02405", "zmatrix": "Ti\nTi 1 9.0\nTl 1 4.3 2 30\nTl 2 4.3 3 52 1 0\nP 2 3.2 4 62 3 60\nP 1 3.2 3 62 4 -60\nS 5 2.1 2 49 4 59\nS 1 2.3 3 53 6 138\nS 6 2.1 1 54 8 78\nS 5 2.1 2 54 7 -171\nS 4 3.2 7 71 2 75\nS 6 2.0 9 115 4 11\nS 2 2.3 4 53 10 -101\nS 5 2.0 7 114 10 125\nS 3 3.2 8 67 1 81\nS 6 2.1 1 49 9 -171", "atoms_params": {}, "local_env": "P-1\nS (2i) [P]S[Ti]\nS (2i) [P]S[Ti]\nS (2i) [P][S]\nS (2i) [P][S]([Ti])[Ti]\nTl (2i) [S].[S].[S].[S].[S].[S].[S].[S].[S].[Tl]\nP (2i) [S][P]([S])([S])[S]\nTi (2i) [S][Ti]([S])([S])([S])([S])[S]\nS (2i) [Ti]1[Ti]S1", "cif_p1": "data_TiTlPS5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.75\n_cell_length_b 7.12\n_cell_length_c 9.41\n_cell_angle_alpha 106.78\n_cell_angle_beta 99.72\n_cell_angle_gamma 91.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiTlPS5\n_chemical_formula_sum 'Ti2 Tl2 P2 S10'\n_cell_volume 424.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.28 0.0 1.0\n Ti Ti1 1 0.5 0.72 1.0 1.0\n Tl Tl2 1 0.73 0.69 0.44 1.0\n Tl Tl3 1 0.27 0.31 0.56 1.0\n P P4 1 0.28 0.89 0.73 1.0\n P P5 1 0.72 0.11 0.27 1.0\n S S6 1 0.17 0.69 0.83 1.0\n S S7 1 0.35 0.54 0.13 1.0\n S S8 1 0.41 0.06 0.17 1.0\n S S9 1 0.59 0.94 0.83 1.0\n S S10 1 0.18 0.16 0.83 1.0\n S S11 1 0.77 0.19 0.49 1.0\n S S12 1 0.65 0.46 0.87 1.0\n S S13 1 0.23 0.81 0.51 1.0\n S S14 1 0.82 0.84 0.17 1.0\n S S15 1 0.83 0.31 0.17 1.0\n", "composition": "P2S10Ti2Tl2", "crystal_llm_rep": "6.7 7.1 9.4\n106 99 91\nTi\n0.50 0.28 0.00\nTi\n0.50 0.72 1.00\nTl\n0.73 0.69 0.44\nTl\n0.27 0.31 0.56\nP\n0.28 0.89 0.73\nP\n0.72 0.11 0.27\nS\n0.17 0.69 0.83\nS\n0.35 0.54 0.13\nS\n0.41 0.06 0.17\nS\n0.59 0.94 0.83\nS\n0.18 0.16 0.83\nS\n0.77 0.19 0.49\nS\n0.65 0.46 0.87\nS\n0.23 0.81 0.51\nS\n0.82 0.84 0.17\nS\n0.83 0.31 0.17", "composition_energy": 4.744, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02423", "zmatrix": "Na\nAg 1 3.6\nO 1 2.4 2 146\nO 2 2.1 1 42 3 180", "atoms_params": {}, "local_env": "C2/m\nAg (1a) [O][Ag]([O])([O])[O]\nNa (1c) [O][Na].[O].[O].[O].[O].[O]\nO (2i) [Ag]O[Ag].[Na][Na].[Na]", "cif_p1": "data_NaAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 6.44\n_cell_angle_alpha 61.31\n_cell_angle_beta 118.69\n_cell_angle_gamma 130.63\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAgO2\n_chemical_formula_sum 'Na1 Ag1 O2'\n_cell_volume 55.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n O O2 1 0.33 0.67 0.76 1.0\n O O3 1 0.67 0.33 0.24 1.0\n", "composition": "AgNaO2", "crystal_llm_rep": "3.6 3.6 6.4\n61 118 130\nNa\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.33 0.67 0.76\nO\n0.67 0.33 0.24", "composition_energy": 0.186, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-02428", "zmatrix": "In\nIn 1 10.6\nIn 1 3.8 2 24\nIn 1 7.3 3 87 2 -116\nIn 4 5.0 3 38 1 -171\nIn 3 5.0 1 86 2 -36\nIn 5 2.8 4 55 3 -25\nIn 6 2.8 3 55 2 -29\nIn 7 4.2 1 65 4 60\nIn 8 4.2 2 65 3 60\nS 7 2.6 3 36 1 34\nS 8 2.6 2 26 10 95\nS 8 2.6 3 38 10 56\nS 7 2.6 4 38 9 56\nS 3 2.6 1 45 6 17\nS 4 2.6 5 44 7 112\nS 5 2.6 10 31 13 99\nS 6 2.6 8 131 12 0\nS 5 2.6 17 91 16 51\nS 6 2.6 18 91 15 51\nBr 3 2.9 10 41 13 -170\nBr 6 3.7 12 49 8 -134", "atoms_params": {}, "local_env": "Pmn2_1\nS (2a) [In]S([In])([In])[In]\nS (2a) [In][S]([In])[In].[In]\nS (2a) [In][S]([In])[In].[In].[In]\nS (2a) [In][S]([In])[In].[In].[In]\nS (2a) [In][S]([In])[In].[In].[In]\nIn (2a) [S].[S].[S].[S].[S].[S].[S].[S].[Br].[In]\nBr (2a) [S]/[In]=[In]\\S[In](Br)[S].[S][In]S/[In]=[In]\\[S].[In]\nIn (2a) [S][In]([S])[S].[In]\nIn (2a) [S][In]([S])[S].[In]\nIn (2a) [S][In]([S])[S].[S].[Br].[Br]\nIn (2a) [S][In]([S])[S].[S].[S].[S]", "cif_p1": "data_In5S5Br\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 9.24\n_cell_length_c 15.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In5S5Br\n_chemical_formula_sum 'In10 S10 Br2'\n_cell_volume 559.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.89 0.4 1.0\n In In1 1 0.5 0.11 0.9 1.0\n In In2 1 0.5 0.61 0.53 1.0\n In In3 1 0.0 0.39 0.03 1.0\n In In4 1 0.5 0.19 0.3 1.0\n In In5 1 0.0 0.81 0.8 1.0\n In In6 1 0.5 0.48 0.26 1.0\n In In7 1 0.0 0.52 0.76 1.0\n In In8 1 0.5 0.86 0.11 1.0\n In In9 1 0.0 0.14 0.61 1.0\n S S12 1 0.5 0.7 0.36 1.0\n S S13 1 0.0 0.3 0.86 1.0\n S S14 1 0.5 0.43 0.66 1.0\n S S15 1 0.0 0.57 0.16 1.0\n S S16 1 0.0 0.77 0.56 1.0\n S S17 1 0.5 0.23 0.06 1.0\n S S18 1 0.5 0.06 0.45 1.0\n S S19 1 0.0 0.94 0.95 1.0\n S S20 1 0.0 0.03 0.25 1.0\n S S21 1 0.5 0.97 0.75 1.0\n Br Br10 1 0.0 0.4 0.46 1.0\n Br Br11 1 0.5 0.6 0.96 1.0\n", "composition": "Br2In10S10", "crystal_llm_rep": "4.0 9.2 15.1\n90 90 90\nIn\n0.00 0.89 0.40\nIn\n0.50 0.11 0.90\nIn\n0.50 0.61 0.53\nIn\n0.00 0.39 0.03\nIn\n0.50 0.19 0.30\nIn\n0.00 0.81 0.80\nIn\n0.50 0.48 0.26\nIn\n0.00 0.52 0.76\nIn\n0.50 0.86 0.11\nIn\n0.00 0.14 0.61\nS\n0.50 0.70 0.36\nS\n0.00 0.30 0.86\nS\n0.50 0.43 0.66\nS\n0.00 0.57 0.16\nS\n0.00 0.77 0.56\nS\n0.50 0.23 0.06\nS\n0.50 0.06 0.45\nS\n0.00 0.94 0.95\nS\n0.00 0.03 0.25\nS\n0.50 0.97 0.75\nBr\n0.00 0.40 0.46\nBr\n0.50 0.60 0.96", "composition_energy": 9.232000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02429", "zmatrix": "Sr\nSr 1 5.9\nTi 2 3.3 1 28\nTi 3 3.1 1 61 2 0\nN 4 1.8 2 55 3 180\nN 3 1.8 1 55 4 180\nN 3 2.1 4 42 5 -90\nN 3 2.1 4 42 7 180", "atoms_params": {}, "local_env": "P4/nmm\nN (2b) [Ti][N]([Ti])([Ti])[Ti]\nN (2c) N#[Ti]\nSr (2c) [N][Sr][N].[N].[N].[N]\nTi (2c) [N][Ti]([N])([N])([N])[N]", "cif_p1": "data_SrTiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTiN2\n_chemical_formula_sum 'Sr2 Ti2 N4'\n_cell_volume 118.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.75 0.75 0.16 1.0\n Sr Sr7 1 0.25 0.25 0.84 1.0\n Ti Ti4 1 0.25 0.25 0.41 1.0\n Ti Ti5 1 0.75 0.75 0.59 1.0\n N N0 1 0.75 0.75 0.82 1.0\n N N1 1 0.25 0.25 0.18 1.0\n N N2 1 0.75 0.25 0.5 1.0\n N N3 1 0.25 0.75 0.5 1.0\n", "composition": "N4Sr2Ti2", "crystal_llm_rep": "3.9 3.9 7.8\n90 90 90\nSr\n0.75 0.75 0.16\nSr\n0.25 0.25 0.84\nTi\n0.25 0.25 0.41\nTi\n0.75 0.75 0.59\nN\n0.75 0.75 0.82\nN\n0.25 0.25 0.18\nN\n0.75 0.25 0.50\nN\n0.25 0.75 0.50", "composition_energy": 0.7799999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02446", "zmatrix": "Hf\nHf 1 5.5\nHf 2 3.6 1 144\nHf 2 3.3 1 40 3 0\nHf 2 3.2 1 48 4 128\nHf 4 3.2 2 78 3 37\nHf 5 3.1 2 112 1 112\nHf 5 5.4 7 75 2 -75\nHf 8 3.6 3 58 2 180\nHf 2 3.0 5 60 8 25\nHf 8 3.2 10 78 7 37\nHf 2 3.1 3 55 10 40\nZn 5 2.8 1 44 4 -59\nZn 6 2.8 2 44 3 -59\nZn 11 2.8 10 44 7 -59\nZn 12 2.8 9 44 8 -59\nN 3 2.2 12 46 14 112\nN 2 2.2 10 48 5 54\nN 9 2.2 16 90 8 103\nN 8 2.2 11 44 16 -67", "atoms_params": {}, "local_env": "Cmcm\nN (4a) [Hf]1[Hf]2[Hf]3[N]42[Hf]1[Hf]4[Hf]3\nHf (4c) [N][Hf]([Zn])([Zn])[N]\nZn (4c) [Zn]12[Hf]3456[Hf]7891[Zn]1%10%114[Hf]4%122[Hf]25[Hf]5%1331[Hf]67[Hf]18%105[Hf]94[Hf]%11%122[Zn]%131\nHf (8f) [N][Hf]([Zn])([Zn])([Zn])[N]", "cif_p1": "data_Hf3ZnN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 11.29\n_cell_length_c 8.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3ZnN\n_chemical_formula_sum 'Hf12 Zn4 N4'\n_cell_volume 330.56\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5 0.87 0.95 1.0\n Hf Hf1 1 0.0 0.63 0.45 1.0\n Hf Hf2 1 0.0 0.63 0.05 1.0\n Hf Hf3 1 0.5 0.87 0.55 1.0\n Hf Hf4 1 0.5 0.55 0.75 1.0\n Hf Hf5 1 0.0 0.95 0.25 1.0\n Hf Hf6 1 0.0 0.37 0.95 1.0\n Hf Hf7 1 0.5 0.13 0.45 1.0\n Hf Hf8 1 0.5 0.13 0.05 1.0\n Hf Hf9 1 0.0 0.37 0.55 1.0\n Hf Hf10 1 0.0 0.05 0.75 1.0\n Hf Hf11 1 0.5 0.45 0.25 1.0\n Zn Zn12 1 0.0 0.75 0.75 1.0\n Zn Zn13 1 0.5 0.75 0.25 1.0\n Zn Zn14 1 0.5 0.25 0.75 1.0\n Zn Zn15 1 0.0 0.25 0.25 1.0\n N N16 1 0.5 0.5 0.0 1.0\n N N17 1 0.5 0.5 0.5 1.0\n N N18 1 0.0 0.0 0.0 1.0\n N N19 1 0.0 0.0 0.5 1.0\n", "composition": "Hf12N4Zn4", "crystal_llm_rep": "3.3 11.3 8.8\n90 90 90\nHf\n0.50 0.87 0.95\nHf\n0.00 0.63 0.45\nHf\n0.00 0.63 0.05\nHf\n0.50 0.87 0.55\nHf\n0.50 0.55 0.75\nHf\n0.00 0.95 0.25\nHf\n0.00 0.37 0.95\nHf\n0.50 0.13 0.45\nHf\n0.50 0.13 0.05\nHf\n0.00 0.37 0.55\nHf\n0.00 0.05 0.75\nHf\n0.50 0.45 0.25\nZn\n0.00 0.75 0.75\nZn\n0.50 0.75 0.25\nZn\n0.50 0.25 0.75\nZn\n0.00 0.25 0.25\nN\n0.50 0.50 0.00\nN\n0.50 0.50 0.50\nN\n0.00 0.00 0.00\nN\n0.00 0.00 0.50", "composition_energy": 1.6359999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02450", "zmatrix": "Pt\nPt 1 2.8\nPt 2 2.8 1 60\nRh 3 4.8 2 73 1 -80", "atoms_params": {}, "local_env": "Pm-3m\nRh (1b) [Pt]1234[Pt]567[Pt@]83[Pt@@]39[Pt@]%102[Pt@@]21[Pt@@]16[Pt]6%117[Rh]7%1245[Pt]43%10[Pt@@]21[Pt]%11%124[Pt]8967\nPt (3d) [Pt]12345[Rh]678[Pt]9%101[Pt]1%114[Rh]4%125[Pt]5%132[Rh]23([Pt@]65[Pt@]37[Rh@]%101[Pt@@]4%133)[Pt@@]89[Pt@@]%11%122", "cif_p1": "data_Pt3Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt3Rh\n_chemical_formula_sum 'Pt3 Rh1'\n_cell_volume 61.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 1.0 0.5 0.5 1.0\n Pt Pt1 1 0.5 0.0 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.0 1.0 1.0 1.0\n", "composition": "Pt3Rh", "crystal_llm_rep": "3.9 3.9 3.9\n90 89 90\nPt\n1.00 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00\nRh\n0.00 1.00 1.00", "composition_energy": 0.293, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-02461", "zmatrix": "Ba\nBa 1 6.6\nHf 2 3.7 1 26\nHf 3 3.3 1 63 2 0\nN 4 2.0 2 53 3 180\nN 3 2.0 1 53 4 180\nN 3 2.2 4 42 6 90\nN 3 2.2 4 42 7 -180", "atoms_params": {}, "local_env": "P4/nmm\nN (2b) [Hf][N]([Hf])([Hf])[Hf]\nN (2c) N#[Hf]\nBa (2c) [N][Ba][N].[N].[N].[N]\nHf (2c) [N][Hf]([N])([N])([N])[N]", "cif_p1": "data_BaHfN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHfN2\n_chemical_formula_sum 'Ba2 Hf2 N4'\n_cell_volume 146.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.75 0.75 0.15 1.0\n Ba Ba5 1 0.25 0.25 0.85 1.0\n Hf Hf6 1 0.25 0.25 0.42 1.0\n Hf Hf7 1 0.75 0.75 0.58 1.0\n N N0 1 0.75 0.75 0.82 1.0\n N N1 1 0.25 0.25 0.18 1.0\n N N2 1 0.75 0.25 0.5 1.0\n N N3 1 0.25 0.75 0.5 1.0\n", "composition": "Ba2Hf2N4", "crystal_llm_rep": "4.2 4.2 8.5\n90 90 90\nBa\n0.75 0.75 0.15\nBa\n0.25 0.25 0.85\nHf\n0.25 0.25 0.42\nHf\n0.75 0.75 0.58\nN\n0.75 0.75 0.82\nN\n0.25 0.25 0.18\nN\n0.75 0.25 0.50\nN\n0.25 0.75 0.50", "composition_energy": 1.1479999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02474", "zmatrix": "Cs\nCs 1 4.6\nCa 2 5.5 1 180\nH 1 3.2 2 180 3 90\nH 3 2.3 2 0 1 -90\nH 3 2.3 5 90 2 28\nH 3 2.3 6 90 5 90", "atoms_params": {}, "local_env": "I4/mmm\nCa (1a) [H].[H].[H].[H].[CaH2]\nH (2c) [Ca].[CaH]\nH (2e) [Cs].[CaH]\nCs (2e) [H].[H].[H].[H].[H].[H].[H].[H].[CsH]", "cif_p1": "data_Cs2CaH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.45\n_cell_length_b 8.45\n_cell_length_c 8.45\n_cell_angle_alpha 148.23\n_cell_angle_beta 148.23\n_cell_angle_gamma 45.55\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2CaH4\n_chemical_formula_sum 'Cs2 Ca1 H4'\n_cell_volume 166.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.65 0.65 0.0 1.0\n Cs Cs1 1 0.35 0.35 0.0 1.0\n Ca Ca2 1 0.0 0.0 0.0 1.0\n H H3 1 0.85 0.85 0.0 1.0\n H H4 1 0.15 0.15 0.0 1.0\n H H5 1 0.0 0.5 0.5 1.0\n H H6 1 0.5 0.0 0.5 1.0\n", "composition": "CaCs2H4", "crystal_llm_rep": "8.4 8.4 8.4\n148 148 45\nCs\n0.65 0.65 0.00\nCs\n0.35 0.35 0.00\nCa\n0.00 0.00 0.00\nH\n0.85 0.85 0.00\nH\n0.15 0.15 0.00\nH\n0.00 0.50 0.50\nH\n0.50 0.00 0.50", "composition_energy": 0.5039999999999999, "geometry_energy": 0.7142857142857143}, {"mbid": "mb-log-gvrh-02476", "zmatrix": "K\nK 1 7.1\nSn 2 3.7 1 123\nSn 1 3.7 2 37 3 50\nSb 4 2.9 2 50 1 41\nSb 3 2.9 2 76 5 140", "atoms_params": {}, "local_env": "P6_3mc\nSn (2a) [K][Sn]([Sb])([Sb])[Sb].[K].[K]\nK (2b) [K][Sb]([K])[K].[K][Sb][K].[K][Sb][K].[Sn].[Sn].[Sn]\nSb (2b) [Sn][Sb]([Sn])[Sn].[K][K].[K]", "cif_p1": "data_KSnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 13.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSnSb\n_chemical_formula_sum 'K2 Sn2 Sb2'\n_cell_volume 227.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.33 0.67 1.0 1.0\n K K1 1 0.67 0.33 0.5 1.0\n Sn Sn2 1 0.0 0.0 0.3 1.0\n Sn Sn3 1 0.0 0.0 0.8 1.0\n Sb Sb4 1 0.33 0.67 0.69 1.0\n Sb Sb5 1 0.67 0.33 0.19 1.0\n", "composition": "K2Sb2Sn2", "crystal_llm_rep": "4.4 4.4 13.3\n90 90 120\nK\n0.33 0.67 1.00\nK\n0.67 0.33 0.50\nSn\n0.00 0.00 0.30\nSn\n0.00 0.00 0.80\nSb\n0.33 0.67 0.69\nSb\n0.67 0.33 0.19", "composition_energy": 2.102, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02485", "zmatrix": "Nd\nNd 1 4.2\nH 2 2.9 1 52\nH 2 2.9 3 83 1 127\nH 2 2.9 1 50 4 -57\nH 5 2.4 1 60 2 76\nH 1 2.9 6 83 5 174\nH 3 2.4 1 58 2 -74\nO 3 1.0 2 59 4 -18\nO 4 1.0 2 59 5 -18\nO 5 1.0 6 81 1 34\nO 6 1.0 1 59 7 18\nO 7 1.0 1 59 8 18\nO 8 1.0 3 81 2 -34", "atoms_params": {}, "local_env": "P6_3/m\nNd (2c) [O][Nd]([O])([O])([O])([O])[O].[O].[O].[O]\nH (6h) [OH]\nO (6h) [OH]", "cif_p1": "data_Nd(HO)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.51\n_cell_length_b 6.51\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(HO)3\n_chemical_formula_sum 'Nd2 H6 O6'\n_cell_volume 137.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.33 0.67 0.25 1.0\n Nd Nd1 1 0.67 0.33 0.75 1.0\n H H2 1 0.87 0.73 0.25 1.0\n H H3 1 0.86 0.13 0.25 1.0\n H H4 1 0.27 0.14 0.25 1.0\n H H5 1 0.13 0.27 0.75 1.0\n H H6 1 0.14 0.87 0.75 1.0\n H H7 1 0.73 0.86 0.75 1.0\n O O8 1 0.92 0.61 0.25 1.0\n O O9 1 0.69 0.08 0.25 1.0\n O O10 1 0.39 0.31 0.25 1.0\n O O11 1 0.08 0.39 0.75 1.0\n O O12 1 0.31 0.92 0.75 1.0\n O O13 1 0.61 0.69 0.75 1.0\n", "composition": "H6Nd2O6", "crystal_llm_rep": "6.5 6.5 3.8\n90 90 120\nNd\n0.33 0.67 0.25\nNd\n0.67 0.33 0.75\nH\n0.87 0.73 0.25\nH\n0.86 0.13 0.25\nH\n0.27 0.14 0.25\nH\n0.13 0.27 0.75\nH\n0.14 0.87 0.75\nH\n0.73 0.86 0.75\nO\n0.92 0.61 0.25\nO\n0.69 0.08 0.25\nO\n0.39 0.31 0.25\nO\n0.08 0.39 0.75\nO\n0.31 0.92 0.75\nO\n0.61 0.69 0.75", "composition_energy": 0.6440000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02489", "zmatrix": "Dy\nDy 1 8.7\nDy 2 5.3 1 127\nDy 1 5.3 2 53 3 0\nCu 2 3.3 4 77 1 -36\nCu 4 3.3 2 77 3 36\nCu 1 3.3 4 39 6 -15\nCu 3 3.3 2 39 5 15\nPb 8 3.6 3 76 2 70\nPb 6 3.6 8 18 4 65\nPb 7 3.6 1 76 4 -70\nPb 5 3.6 7 18 2 -65\nSe 8 2.5 2 55 3 32\nSe 5 2.5 12 59 1 37\nSe 7 2.5 4 56 11 62\nSe 5 2.5 2 57 14 87\nSe 6 2.4 4 57 10 63\nSe 5 2.4 2 57 12 -63\nSe 6 2.5 10 59 17 -132\nSe 8 2.4 3 57 9 63\nSe 8 2.5 2 56 9 -62\nSe 6 2.5 4 57 15 95\nSe 7 2.5 4 55 1 -32\nSe 7 2.4 1 57 11 -63", "atoms_params": {}, "local_env": "Pnma\nSe (4c) [Dy][Cu]1[Se][Dy]1.[Pb].[Pb]\nPb (4c) [Se].[Se].[Se].[Se].[Se].[Se].[Se].[Se].[Pb]\nSe (4c) [Se]1[Cu]2[Dy]1[Dy]2.[Pb].[Pb].[Pb]\nSe (4c) [Se]1[Cu]2[Dy][Cu]1[Dy]2.[Pb].[Pb]\nCu (4c) [Se][Cu]([Se])([Se])[Se]\nDy (4c) [Se][Dy]1([Se])([Se])[Se][Cu][Se][Cu][Se]1", "cif_p1": "data_DyCuPbSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 10.61\n_cell_length_c 13.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCuPbSe3\n_chemical_formula_sum 'Dy4 Cu4 Pb4 Se12'\n_cell_volume 587.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.25 0.01 0.24 1.0\n Dy Dy1 1 0.75 0.49 0.74 1.0\n Dy Dy2 1 0.75 0.99 0.76 1.0\n Dy Dy3 1 0.25 0.51 0.26 1.0\n Cu Cu4 1 0.25 0.24 0.72 1.0\n Cu Cu5 1 0.75 0.76 0.28 1.0\n Cu Cu6 1 0.75 0.26 0.22 1.0\n Cu Cu7 1 0.25 0.74 0.78 1.0\n Pb Pb8 1 0.75 0.73 1.0 1.0\n Pb Pb9 1 0.25 0.77 0.5 1.0\n Pb Pb10 1 0.25 0.27 0.0 1.0\n Pb Pb11 1 0.75 0.23 0.5 1.0\n Se Se12 1 0.75 0.74 0.67 1.0\n Se Se13 1 0.25 0.05 0.62 1.0\n Se Se14 1 0.75 0.45 0.12 1.0\n Se Se15 1 0.75 0.24 0.83 1.0\n Se Se16 1 0.75 0.58 0.39 1.0\n Se Se17 1 0.25 0.42 0.61 1.0\n Se Se18 1 0.75 0.95 0.38 1.0\n Se Se19 1 0.25 0.92 0.89 1.0\n Se Se20 1 0.25 0.55 0.88 1.0\n Se Se21 1 0.25 0.76 0.17 1.0\n Se Se22 1 0.25 0.26 0.33 1.0\n Se Se23 1 0.75 0.08 0.11 1.0\n", "composition": "Cu4Dy4Pb4Se12", "crystal_llm_rep": "4.1 10.6 13.6\n90 90 90\nDy\n0.25 0.01 0.24\nDy\n0.75 0.49 0.74\nDy\n0.75 0.99 0.76\nDy\n0.25 0.51 0.26\nCu\n0.25 0.24 0.72\nCu\n0.75 0.76 0.28\nCu\n0.75 0.26 0.22\nCu\n0.25 0.74 0.78\nPb\n0.75 0.73 1.00\nPb\n0.25 0.77 0.50\nPb\n0.25 0.27 0.00\nPb\n0.75 0.23 0.50\nSe\n0.75 0.74 0.67\nSe\n0.25 0.05 0.62\nSe\n0.75 0.45 0.12\nSe\n0.75 0.24 0.83\nSe\n0.75 0.58 0.39\nSe\n0.25 0.42 0.61\nSe\n0.75 0.95 0.38\nSe\n0.25 0.92 0.89\nSe\n0.25 0.55 0.88\nSe\n0.25 0.76 0.17\nSe\n0.25 0.26 0.33\nSe\n0.75 0.08 0.11", "composition_energy": 6.192000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02493", "zmatrix": "B\nB 1 4.5\nB 1 1.9 2 59\nB 1 3.9 3 97 2 180\nMo 4 2.3 1 38 3 144\nMo 3 2.3 1 67 2 23\nMo 2 2.3 3 38 6 -180\nMo 1 2.3 3 67 4 -23", "atoms_params": {}, "local_env": "I4_1/amd\nMo (4e) B12B3[Mo]4562B1[Mo@@]12[Mo@@]73[B@@]31[Mo@@]17B6B4B5[Mo@@]231\nB (4e) [Mo]1234[B@]56[Mo]784[B@]41[B@@]15[Mo]593[Mo@@]32[Mo]284[Mo]6715[Mo@]932", "cif_p1": "data_BMo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 8.81\n_cell_angle_alpha 100.24\n_cell_angle_beta 100.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMo\n_chemical_formula_sum 'B4 Mo4'\n_cell_volume 83.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.47 0.72 0.44 1.0\n B B1 1 0.22 0.97 0.94 1.0\n B B2 1 0.53 0.28 0.56 1.0\n B B3 1 0.78 0.03 0.06 1.0\n Mo Mo4 1 0.32 0.57 0.14 1.0\n Mo Mo5 1 0.07 0.82 0.64 1.0\n Mo Mo6 1 0.68 0.43 0.86 1.0\n Mo Mo7 1 0.93 0.18 0.36 1.0\n", "composition": "B4Mo4", "crystal_llm_rep": "3.1 3.1 8.8\n100 100 90\nB\n0.47 0.72 0.44\nB\n0.22 0.97 0.94\nB\n0.53 0.28 0.56\nB\n0.78 0.03 0.06\nMo\n0.32 0.57 0.14\nMo\n0.07 0.82 0.64\nMo\n0.68 0.43 0.86\nMo\n0.93 0.18 0.36", "composition_energy": 0.9440000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02496", "zmatrix": "Ba\nBa 1 4.3\nHg 1 3.7 2 54\nHg 2 3.7 1 54 3 180\nHg 3 3.0 1 66 2 -71\nHg 4 3.0 2 66 1 71", "atoms_params": {}, "local_env": "Imma\nBa (2e) [Hg]1=[Hg][Hg](=[Hg]2[Ba][Hg]1=[Hg]2)[Ba][Hg]1=[Hg][Hg]=[Hg]2[Ba][Hg]1=[Hg]2\nHg (4h) [Ba]1[Hg]2[Ba][Hg]31[Hg]1452[Ba][Hg]5([Ba]3)([Ba]1)[Ba]4", "cif_p1": "data_BaHg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 6.81\n_cell_length_c 6.81\n_cell_angle_alpha 79.35\n_cell_angle_beta 67.46\n_cell_angle_gamma 67.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHg2\n_chemical_formula_sum 'Ba2 Hg4'\n_cell_volume 206.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.25 0.75 1.0\n Ba Ba1 1 0.5 0.75 0.25 1.0\n Hg Hg2 1 0.83 0.16 0.17 1.0\n Hg Hg3 1 0.17 0.84 0.83 1.0\n Hg Hg4 1 0.17 0.33 0.34 1.0\n Hg Hg5 1 0.83 0.67 0.66 1.0\n", "composition": "Ba2Hg4", "crystal_llm_rep": "5.2 6.8 6.8\n79 67 67\nBa\n0.50 0.25 0.75\nBa\n0.50 0.75 0.25\nHg\n0.83 0.16 0.17\nHg\n0.17 0.84 0.83\nHg\n0.17 0.33 0.34\nHg\n0.83 0.67 0.66", "composition_energy": 2.268, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-02498", "zmatrix": "Hf\nHf 1 5.4\nAg 2 2.9 1 29\nAg 3 2.9 1 57 2 0", "atoms_params": {}, "local_env": "P4/nmm\nAg (2c) [Ag]12[Hf@]34[Ag]5[Ag]6781[Ag]3[Hf]138[Hf@@]82[Hf@@]25[Hf]71([Ag]46)[Hf@]382\nHf (2c) [Hf]12345[Hf]6789[Hf@]%102[Ag]2%111[Hf@@]13[Hf]3%12%135[Ag@]46[Hf]4593[Hf@]38[Ag]67%10[Ag@]72[Ag@@]21[Hf]%11%1246[Ag@@]37[Hf@@]%1352", "cif_p1": "data_HfAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAg\n_chemical_formula_sum 'Hf2 Ag2'\n_cell_volume 79.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.75 0.75 0.86 1.0\n Hf Hf3 1 0.25 0.25 0.14 1.0\n Ag Ag0 1 0.75 0.75 0.38 1.0\n Ag Ag1 1 0.25 0.25 0.62 1.0\n", "composition": "Ag2Hf2", "crystal_llm_rep": "3.4 3.4 6.7\n90 90 90\nHf\n0.75 0.75 0.86\nHf\n0.25 0.25 0.14\nAg\n0.75 0.75 0.38\nAg\n0.25 0.25 0.62", "composition_energy": 0.216, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02499", "zmatrix": "V\nCl 1 5.2\nCl 1 2.5 2 49", "atoms_params": {}, "local_env": "P-3m1\nV (1a) Cl[V](Cl)(Cl)(Cl)(Cl)Cl\nCl (2d) Cl[V].[V].[V]", "cif_p1": "data_VCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 6.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCl2\n_chemical_formula_sum 'V1 Cl2'\n_cell_volume 70.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.67 0.33 0.78 1.0\n Cl Cl1 1 0.33 0.67 0.22 1.0\n", "composition": "Cl2V", "crystal_llm_rep": "3.7 3.7 6.1\n90 90 119\nV\n0.00 0.00 0.00\nCl\n0.67 0.33 0.78\nCl\n0.33 0.67 0.22", "composition_energy": 0.47, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-02511", "zmatrix": "Os\nOs 1 4.0\nOs 1 4.0 2 60\nOs 1 4.0 2 60 3 -71\nS 3 2.4 1 67 2 145\nS 1 2.4 2 67 5 125\nS 2 2.4 3 67 5 108\nS 5 3.5 6 39 7 44\nS 8 2.3 1 40 2 -37\nS 1 2.4 6 86 5 47\nS 3 2.4 5 86 8 60\nS 2 2.4 7 86 8 60", "atoms_params": {}, "local_env": "Pa-3\nOs (4a) [S][Os]([S])([S])([S])([S])[S]\nS (8c) [S]S([Os])([Os])[Os]", "cif_p1": "data_OsS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.66\n_cell_length_b 5.66\n_cell_length_c 5.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsS2\n_chemical_formula_sum 'Os4 S8'\n_cell_volume 181.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os8 1 0.0 0.5 0.5 1.0\n Os Os9 1 0.5 0.5 0.0 1.0\n Os Os10 1 0.5 0.0 0.5 1.0\n Os Os11 1 0.0 0.0 0.0 1.0\n S S0 1 0.38 0.12 0.88 1.0\n S S1 1 0.12 0.88 0.38 1.0\n S S2 1 0.88 0.38 0.12 1.0\n S S3 1 0.62 0.62 0.62 1.0\n S S4 1 0.38 0.38 0.38 1.0\n S S5 1 0.12 0.62 0.88 1.0\n S S6 1 0.88 0.12 0.62 1.0\n S S7 1 0.62 0.88 0.12 1.0\n", "composition": "Os4S8", "crystal_llm_rep": "5.7 5.7 5.7\n90 90 90\nOs\n0.00 0.50 0.50\nOs\n0.50 0.50 0.00\nOs\n0.50 0.00 0.50\nOs\n0.00 0.00 0.00\nS\n0.38 0.12 0.88\nS\n0.12 0.88 0.38\nS\n0.88 0.38 0.12\nS\n0.62 0.62 0.62\nS\n0.38 0.38 0.38\nS\n0.12 0.62 0.88\nS\n0.88 0.12 0.62\nS\n0.62 0.88 0.12", "composition_energy": 2.3400000000000003, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-02513", "zmatrix": "Na\nNa 1 4.8\nNa 2 4.0 1 82\nNa 1 4.0 3 55 2 180\nNa 2 2.9 1 46 3 -132\nNa 2 3.4 3 68 1 -89\nNa 4 2.9 3 46 6 82\nNa 4 3.4 1 68 5 57\nNa 5 3.7 1 71 8 -68\nNa 4 3.0 7 62 1 -1\nNa 7 3.7 3 71 6 68\nNa 10 2.9 2 46 5 -55\nB 12 2.7 8 50 4 -60\nB 10 2.7 6 50 2 60\nB 9 2.7 8 27 12 -9\nB 11 2.7 6 27 10 9\nN 16 1.4 3 55 6 61\nN 13 1.4 8 61 12 113\nN 15 1.4 1 55 8 -61\nN 13 1.4 3 49 4 2\nN 16 1.4 7 61 10 -74\nN 14 1.4 6 61 10 -113\nN 14 1.4 1 49 2 -2\nN 15 1.4 5 61 12 74", "atoms_params": {}, "local_env": "P2_1/c\nN (4e) B#N\nN (4e) B#N\nNa (4e) [B]N([Na])[Na].[B]N([Na])[Na].[N][Na].[N][Na]\nNa (4e) [B]N([Na])[Na].[B]N([Na])[Na].[Na][N][Na].B#N\nB (4e) [N][B][N]\nNa (4e) [Na][N][Na].[Na][N][Na].[N][Na].[N][Na]", "cif_p1": "data_Na3BN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 7.98\n_cell_length_c 7.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3BN2\n_chemical_formula_sum 'Na12 B4 N8'\n_cell_volume 338.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.74 0.71 0.81 1.0\n Na Na1 1 0.26 0.21 0.69 1.0\n Na Na2 1 0.26 0.29 0.19 1.0\n Na Na3 1 0.74 0.79 0.31 1.0\n Na Na4 1 0.24 0.52 0.88 1.0\n Na Na5 1 0.76 0.02 0.62 1.0\n Na Na6 1 0.76 0.48 0.12 1.0\n Na Na7 1 0.24 0.98 0.38 1.0\n Na Na8 1 0.25 0.97 0.99 1.0\n Na Na9 1 0.75 0.47 0.51 1.0\n Na Na10 1 0.75 0.03 0.01 1.0\n Na Na11 1 0.25 0.53 0.49 1.0\n B B12 1 0.21 0.68 0.18 1.0\n B B13 1 0.79 0.32 0.82 1.0\n B B14 1 0.21 0.82 0.68 1.0\n B B15 1 0.79 0.18 0.32 1.0\n N N16 1 0.58 0.08 0.28 1.0\n N N17 1 0.01 0.78 0.13 1.0\n N N18 1 0.42 0.92 0.72 1.0\n N N19 1 0.42 0.58 0.22 1.0\n N N20 1 0.99 0.28 0.37 1.0\n N N21 1 0.99 0.22 0.87 1.0\n N N22 1 0.58 0.42 0.78 1.0\n N N23 1 0.01 0.72 0.63 1.0\n", "composition": "B4N8Na12", "crystal_llm_rep": "5.7 8.0 7.9\n90 111 90\nNa\n0.74 0.71 0.81\nNa\n0.26 0.21 0.69\nNa\n0.26 0.29 0.19\nNa\n0.74 0.79 0.31\nNa\n0.24 0.52 0.88\nNa\n0.76 0.02 0.62\nNa\n0.76 0.48 0.12\nNa\n0.24 0.98 0.38\nNa\n0.25 0.97 0.99\nNa\n0.75 0.47 0.51\nNa\n0.75 0.03 0.01\nNa\n0.25 0.53 0.49\nB\n0.21 0.68 0.18\nB\n0.79 0.32 0.82\nB\n0.21 0.82 0.68\nB\n0.79 0.18 0.32\nN\n0.58 0.08 0.28\nN\n0.01 0.78 0.13\nN\n0.42 0.92 0.72\nN\n0.42 0.58 0.22\nN\n0.99 0.28 0.37\nN\n0.99 0.22 0.87\nN\n0.58 0.42 0.78\nN\n0.01 0.72 0.63", "composition_energy": 1.6319999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02530", "zmatrix": "Ti\nTi 1 6.7\nAg 2 3.0 1 26\nAg 1 3.0 3 44 2 0", "atoms_params": {}, "local_env": "P4/nmm\nTi (2c) [Ag@]123[Ag@]45[Ti@]63[Ti]378[Ti@]92[Ag@@]21[Ag@@]14[Ti]4%105[Ti]567[Ti]6784[Ti]421[Ti]396[Ti]%10574\nAg (2c) [Ag]12345[Ag]678[Ti]9%105[Ag]5%112[Ti]249[Ag]491[Ag@@]1%12[Ag]%133([Ag@]61[Ag@@]85[Ag@]%119%12)[Ti@@]7%10[Ti@]24%13", "cif_p1": "data_TiAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAg\n_chemical_formula_sum 'Ti2 Ag2'\n_cell_volume 70.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.75 0.89 1.0\n Ti Ti1 1 0.25 0.25 0.11 1.0\n Ag Ag2 1 0.75 0.75 0.37 1.0\n Ag Ag3 1 0.25 0.25 0.63 1.0\n", "composition": "Ag2Ti2", "crystal_llm_rep": "2.9 2.9 8.3\n90 90 90\nTi\n0.75 0.75 0.89\nTi\n0.25 0.25 0.11\nAg\n0.75 0.75 0.37\nAg\n0.25 0.25 0.63", "composition_energy": 0.10600000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02537", "zmatrix": "Dy\nSi 1 3.1\nSi 1 3.5 2 67\nNi 2 2.3 3 37 1 -90\nNi 3 2.3 2 37 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nDy (1a) [Si]12[Ni@@]34[Ni@]51[Ni@]16[Ni@]73[Si@]34[Dy]489%10[Si@]%112[Ni@]2%12[Ni@]%13%11[Si@@]39[Ni@@]3%13[Ni@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nNi (2d) [Ni]1[Si]234[Dy][Si]56([Dy]2)[Ni]2784[Si]41([Dy][Si]8([Ni]32)([Dy]4)[Ni]6)[Ni]57\nSi (2e) [Dy]1[Si]234[Si]5671[Ni@]18[Dy@@]93[Dy]3%104[Dy@@]42[Ni@]51[Ni]7%104[Ni]6893", "cif_p1": "data_Dy(SiNi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 5.52\n_cell_angle_alpha 111.06\n_cell_angle_beta 111.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy(SiNi)2\n_chemical_formula_sum 'Dy1 Si2 Ni2'\n_cell_volume 74.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.25 1.0\n Si Si1 1 0.37 0.37 0.75 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n Ni Ni3 1 0.25 0.75 0.5 1.0\n", "composition": "DyNi2Si2", "crystal_llm_rep": "4.0 4.0 5.5\n111 111 89\nDy\n0.00 0.00 0.00\nSi\n0.63 0.63 0.25\nSi\n0.37 0.37 0.75\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50", "composition_energy": 0.3077572815533981, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02547", "zmatrix": "Mo\nMo 1 3.9\nRu 1 2.7 2 92\nRu 1 2.7 2 46 3 46\nRu 1 2.7 2 46 4 -91\nRu 2 2.7 5 121 4 -110\nRu 5 2.7 2 59 1 56\nRu 4 2.7 2 59 1 -56", "atoms_params": {}, "local_env": "P6_3/mmc\nMo (2d) [Ru]1234[Ru]567[Ru]891[Mo]1%1045[Ru]45%11[Ru@@]%122[Ru@@]34[Ru@]27[Ru@]36[Ru@]48[Ru@]9%12[Ru]154[Ru]%10%1123\nRu (6h) [Ru]12345[Ru]678[Ru]9%103[Mo]356[Ru@]56[Mo]%11%124[Ru]4%131[Ru]12%11[Mo@@]95[Ru@]%101[Ru@@]8%13[Mo@]74[Ru@@]36%12", "cif_p1": "data_MoRu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoRu3\n_chemical_formula_sum 'Mo2 Ru6'\n_cell_volume 115.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.67 0.33 0.25 1.0\n Mo Mo1 1 0.33 0.67 0.75 1.0\n Ru Ru2 1 0.83 0.17 0.75 1.0\n Ru Ru3 1 0.33 0.17 0.75 1.0\n Ru Ru4 1 0.83 0.67 0.75 1.0\n Ru Ru5 1 0.17 0.83 0.25 1.0\n Ru Ru6 1 0.67 0.83 0.25 1.0\n Ru Ru7 1 0.17 0.33 0.25 1.0\n", "composition": "Mo2Ru6", "crystal_llm_rep": "5.5 5.5 4.4\n90 90 120\nMo\n0.67 0.33 0.25\nMo\n0.33 0.67 0.75\nRu\n0.83 0.17 0.75\nRu\n0.33 0.17 0.75\nRu\n0.83 0.67 0.75\nRu\n0.17 0.83 0.25\nRu\n0.67 0.83 0.25\nRu\n0.17 0.33 0.25", "composition_energy": 0.448, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02564", "zmatrix": "Tm\nTm 1 3.7\nCu 2 3.0 1 116\nCu 1 3.0 2 64 3 60\nPb 4 2.8 3 39 2 98\nPb 3 2.8 2 71 4 -78", "atoms_params": {}, "local_env": "P6_3mc\nTm (2a) [Tm]12[Cu]3[Pb@]45[Cu]2[Pb@@]26[Cu]1[Pb@@]13[Tm]3752[Cu]254[Pb]4[Cu]867[Tm]6754[Cu]13([Pb]26)[Pb]87\nPb (2b) [Tm]12[Tm@]34[Cu]561[Tm]1[Tm@]75[Cu@@]54[Pb@]46[Cu]623[Tm]2[Tm@]56[Cu]1742\nCu (2b) [Tm]12[Tm@]34[Pb@@]51[Tm]1[Tm]6[Pb@@]74[Cu]4856[Pb@]23[Tm]2[Tm@]74[Pb@]182", "cif_p1": "data_TmCuPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 7.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmCuPb\n_chemical_formula_sum 'Tm2 Cu2 Pb2'\n_cell_volume 134.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.0 0.0 1.0 1.0\n Tm Tm1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.67 0.33 0.32 1.0\n Cu Cu3 1 0.33 0.67 0.82 1.0\n Pb Pb4 1 0.67 0.33 0.73 1.0\n Pb Pb5 1 0.33 0.67 0.23 1.0\n", "composition": "Cu2Pb2Tm2", "crystal_llm_rep": "4.6 4.6 7.3\n90 90 119\nTm\n0.00 0.00 1.00\nTm\n0.00 0.00 0.50\nCu\n0.67 0.33 0.32\nCu\n0.33 0.67 0.82\nPb\n0.67 0.33 0.73\nPb\n0.33 0.67 0.23", "composition_energy": 1.348, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02574", "zmatrix": "Li\nNi 1 3.0\nNi 2 2.7 1 63\nP 2 2.2 3 53 1 102\nP 3 2.2 2 53 1 78", "atoms_params": {}, "local_env": "I4/mmm\nLi (1a) [Li][Ni]123P4[Ni@@]53[Ni@@]36[Ni@]72P1P1[Ni@]28P4[Ni@]42P(P56)[Ni@]24[Ni@@]18P2P37\nNi (2d) [Li][Ni]1P2[Ni]3[Ni]4562P1[Ni]4(P6[Ni](P35)[Li])([Li])[Li]\nP (2e) [P]P123[Ni]4[Ni]2([Ni]1[Ni]34([Li])[Li])([Li])[Li]", "cif_p1": "data_Li(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 5.29\n_cell_angle_alpha 110.86\n_cell_angle_beta 110.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(NiP)2\n_chemical_formula_sum 'Li1 Ni2 P2'\n_cell_volume 65.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Ni Ni3 1 0.25 0.75 0.5 1.0\n Ni Ni4 1 0.75 0.25 0.5 1.0\n P P1 1 0.38 0.38 0.76 1.0\n P P2 1 0.62 0.62 0.24 1.0\n", "composition": "LiNi2P2", "crystal_llm_rep": "3.8 3.8 5.3\n110 110 90\nLi\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nP\n0.38 0.38 0.76\nP\n0.62 0.62 0.24", "composition_energy": 0.665, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02576", "zmatrix": "Ni\nSn 1 7.0\nF 1 2.0 2 125\nF 1 2.0 3 90 2 135\nF 1 2.0 3 90 4 -90\nF 1 2.0 5 90 3 90\nF 1 2.0 6 90 5 -90\nF 1 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "R-3\nSn (1a) F[Sn](F)(F)F.[F].[F]\nNi (1b) F[Ni](F)(F)(F)(F)F\nF (6f) F[Sn].[Ni]", "cif_p1": "data_NiSnF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 56.15\n_cell_angle_beta 56.15\n_cell_angle_gamma 56.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSnF6\n_chemical_formula_sum 'Ni1 Sn1 F6'\n_cell_volume 110.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni6 1 0.5 0.5 0.5 1.0\n Sn Sn7 1 0.0 0.0 0.0 1.0\n F F0 1 0.25 0.88 0.63 1.0\n F F1 1 0.88 0.63 0.25 1.0\n F F2 1 0.37 0.75 0.12 1.0\n F F3 1 0.12 0.37 0.75 1.0\n F F4 1 0.75 0.12 0.37 1.0\n F F5 1 0.63 0.25 0.88 1.0\n", "composition": "F6NiSn", "crystal_llm_rep": "5.6 5.6 5.6\n56 56 56\nNi\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nF\n0.25 0.88 0.63\nF\n0.88 0.63 0.25\nF\n0.37 0.75 0.12\nF\n0.12 0.37 0.75\nF\n0.75 0.12 0.37\nF\n0.63 0.25 0.88", "composition_energy": 0.8820000000000002, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-02577", "zmatrix": "Fe\nFe 1 2.8\nFe 2 4.0 1 90\nFe 1 2.8 3 55 2 -120\nFe 1 2.8 4 90 2 90\nFe 4 2.8 5 45 3 -55\nFe 3 2.8 4 45 2 55\nFe 5 2.8 2 45 3 -55\nFe 8 2.5 5 55 6 -45\nCo 5 2.5 8 55 9 -180\nCo 8 2.5 3 55 7 45\nCo 8 2.5 2 55 11 -90\nCo 3 2.5 8 55 11 -90\nCo 8 2.5 5 55 6 45\nCo 8 2.5 12 71 13 -60\nCo 8 2.5 5 55 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nFe (1a) [Co@]123[Fe]4567[Fe]89%101[Fe]1%11%122[Fe]2%1334[Co@@]35[Fe]45%14%15[Co@@]68[Fe]68%14([Fe]79124)[Co@]%10%11[Fe]126[Co@@]%12%13[Fe]351[Co@]%1582\nCo (1b) [Fe]12345[Co@@]67[Fe]89%103[Co@@]32[Fe]2%11%124[Co@@]41[Fe]1%1356[Fe]5678[Co@]79[Fe]832[Co@]2%12[Fe]394[Co]%10%1115[Fe]7829[Co@@]%1363\nCo (3c) [Co@@]123[Fe]4567[Fe]89%101[Fe]1%11%122[Fe]2%1334[Co@@]36[Fe]46%14[Co@@]58[Fe]584[Co@]%10%11[Fe]4%10%115[Co]7912[Fe]36%10([Co@]%12%134)[Co@@]%148%11\nCo (3d) [Fe]1234[Fe]5678[Co@]91[Fe]1%10%118[Fe@]87[Fe]7%12%13[Co@]35[Fe]3547[Fe@@]42[Fe]2791[Co]16%123[Fe]3642[Co@@]%135[Fe]%10813[Co@@]%1176\nFe (8g) [Fe]1234[Co]567[Fe@]81[Co]19%104[Fe@]43[Co]3%11%12%13[Fe@@]25[Co]25%143[Fe@@]36[Co]6781[Fe@]19[Co]784%11[Fe]%10%1226[Co]5317[Fe@]%13%148", "cif_p1": "data_Fe9Co7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe9Co7\n_chemical_formula_sum 'Fe9 Co7'\n_cell_volume 185.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.25 0.25 0.25 1.0\n Fe Fe1 1 0.75 0.25 0.25 1.0\n Fe Fe2 1 0.75 0.75 0.75 1.0\n Fe Fe3 1 0.25 0.75 0.25 1.0\n Fe Fe4 1 0.25 0.25 0.75 1.0\n Fe Fe5 1 0.25 0.75 0.75 1.0\n Fe Fe6 1 0.75 0.75 0.25 1.0\n Fe Fe7 1 0.75 0.25 0.75 1.0\n Fe Fe8 1 0.5 0.5 0.5 1.0\n Co Co9 1 0.5 0.0 1.0 1.0\n Co Co10 1 1.0 0.5 0.5 1.0\n Co Co11 1 1.0 0.0 0.5 1.0\n Co Co12 1 1.0 0.5 1.0 1.0\n Co Co13 1 0.5 0.5 1.0 1.0\n Co Co14 1 1.0 0.0 1.0 1.0\n Co Co15 1 0.5 0.0 0.5 1.0\n", "composition": "Co7Fe9", "crystal_llm_rep": "5.7 5.7 5.7\n89 90 89\nFe\n0.25 0.25 0.25\nFe\n0.75 0.25 0.25\nFe\n0.75 0.75 0.75\nFe\n0.25 0.75 0.25\nFe\n0.25 0.25 0.75\nFe\n0.25 0.75 0.75\nFe\n0.75 0.75 0.25\nFe\n0.75 0.25 0.75\nFe\n0.50 0.50 0.50\nCo\n0.50 0.00 1.00\nCo\n1.00 0.50 0.50\nCo\n1.00 0.00 0.50\nCo\n1.00 0.50 1.00\nCo\n0.50 0.50 1.00\nCo\n1.00 0.00 1.00\nCo\n0.50 0.00 0.50", "composition_energy": 0.21500000000000008, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02587", "zmatrix": "Sr\nNi 1 3.4\nF 1 2.8 2 91\nF 1 2.8 2 91 3 -120\nF 1 2.8 3 60 2 -89\nF 1 2.8 4 60 2 89\nF 1 2.8 3 60 4 -2\nF 1 2.8 6 60 5 2", "atoms_params": {}, "local_env": "R-3m\nNi (1a) F[Ni](F)(F)(F)(F)F\nSr (1b) F[Sr]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6h) F[Ni](F)F", "cif_p1": "data_SrNiF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 4.75\n_cell_angle_alpha 99.61\n_cell_angle_beta 99.61\n_cell_angle_gamma 99.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNiF6\n_chemical_formula_sum 'Sr1 Ni1 F6'\n_cell_volume 101.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.5 0.5 0.5 1.0\n Ni Ni6 1 0.0 0.0 0.0 1.0\n F F0 1 0.72 0.72 0.07 1.0\n F F1 1 0.72 0.07 0.72 1.0\n F F2 1 0.28 0.93 0.28 1.0\n F F3 1 0.28 0.28 0.93 1.0\n F F4 1 0.93 0.28 0.28 1.0\n F F5 1 0.07 0.72 0.72 1.0\n", "composition": "F6NiSr", "crystal_llm_rep": "4.7 4.7 4.7\n99 99 99\nSr\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nF\n0.72 0.72 0.07\nF\n0.72 0.07 0.72\nF\n0.28 0.93 0.28\nF\n0.28 0.28 0.93\nF\n0.93 0.28 0.28\nF\n0.07 0.72 0.72", "composition_energy": 0.5499999999999999, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-02597", "zmatrix": "K\nK 1 5.2\nPt 2 3.5 1 167\nS 1 3.3 2 38 3 90\nS 2 3.3 1 38 4 -180", "atoms_params": {}, "local_env": "Immm\nPt (1a) [S][Pt]([S])([S])[S]\nS (2h) [K]S([Pt])([Pt])([K])([K])[K].[K][K]\nK (2j) [K][S]1[Pt]S[Pt]1.[S][K].[S][K].[S][K].[S]", "cif_p1": "data_K2PtS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 6.25\n_cell_length_c 6.25\n_cell_angle_alpha 69.83\n_cell_angle_beta 72.98\n_cell_angle_gamma 72.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2PtS2\n_chemical_formula_sum 'K2 Pt1 S2'\n_cell_volume 125.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.81 0.69 0.69 1.0\n K K3 1 0.19 0.31 0.31 1.0\n Pt Pt4 1 0.0 0.0 0.0 1.0\n S S0 1 0.5 0.79 0.21 1.0\n S S1 1 0.5 0.21 0.79 1.0\n", "composition": "K2PtS2", "crystal_llm_rep": "3.7 6.2 6.2\n69 72 72\nK\n0.81 0.69 0.69\nK\n0.19 0.31 0.31\nPt\n0.00 0.00 0.00\nS\n0.50 0.79 0.21\nS\n0.50 0.21 0.79", "composition_energy": 0.6980000000000001, "geometry_energy": 0.4}, {"mbid": "mb-log-gvrh-02601", "zmatrix": "Sn\nSn 1 5.0\nSn 1 5.5 2 65\nSn 2 5.5 1 65 3 -180\nCl 4 3.0 1 49 2 -78\nCl 2 3.7 3 55 1 -150\nCl 2 2.6 4 50 5 -119\nCl 3 3.0 6 49 2 71\nCl 5 3.6 1 55 4 84\nCl 2 2.8 1 40 7 -37\nCl 1 2.8 2 40 10 180\nCl 1 2.6 11 82 3 28", "atoms_params": {}, "local_env": "Pnma\nSn (4c) Cl[Sn](Cl)Cl.[Cl].[Cl].[Cl].[Cl]\nCl (4c) Cl[Sn](Cl)Cl.[Cl].[Cl].[Sn].[Sn]\nCl (4c) Cl[Sn]Cl.Cl[Sn]Cl.Cl[Sn].[Cl].[Cl].[Sn]", "cif_p1": "data_SnCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 8.05\n_cell_length_c 10.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnCl2\n_chemical_formula_sum 'Sn4 Cl8'\n_cell_volume 352.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.75 0.77 0.55 1.0\n Sn Sn1 1 0.25 0.23 0.45 1.0\n Sn Sn2 1 0.25 0.73 0.05 1.0\n Sn Sn3 1 0.75 0.27 0.95 1.0\n Cl Cl4 1 0.25 0.51 0.86 1.0\n Cl Cl5 1 0.25 0.15 0.09 1.0\n Cl Cl6 1 0.25 0.01 0.64 1.0\n Cl Cl7 1 0.75 0.49 0.14 1.0\n Cl Cl8 1 0.75 0.85 0.91 1.0\n Cl Cl9 1 0.75 0.35 0.59 1.0\n Cl Cl10 1 0.25 0.65 0.41 1.0\n Cl Cl11 1 0.75 0.99 0.36 1.0\n", "composition": "Cl8Sn4", "crystal_llm_rep": "4.4 8.0 10.1\n90 90 90\nSn\n0.75 0.77 0.55\nSn\n0.25 0.23 0.45\nSn\n0.25 0.73 0.05\nSn\n0.75 0.27 0.95\nCl\n0.25 0.51 0.86\nCl\n0.25 0.15 0.09\nCl\n0.25 0.01 0.64\nCl\n0.75 0.49 0.14\nCl\n0.75 0.85 0.91\nCl\n0.75 0.35 0.59\nCl\n0.25 0.65 0.41\nCl\n0.75 0.99 0.36", "composition_energy": 4.083999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02603", "zmatrix": "Ca\nCa 1 4.5\nMg 2 3.3 1 89\nMg 1 3.3 2 89 3 180\nSi 1 3.1 2 49 4 -60\nSi 2 3.1 1 49 3 60\nSi 6 3.2 2 65 4 40\nSi 5 3.2 1 65 3 -40\nO 7 1.7 6 22 2 -59\nO 5 1.7 2 48 9 -106\nO 8 1.7 5 22 1 59\nO 6 1.7 1 48 9 -178\nO 7 1.6 4 19 9 -174\nO 5 1.6 4 19 1 -50\nO 8 1.6 3 19 11 174\nO 6 1.6 3 19 2 50\nO 6 1.6 12 110 9 -118\nO 8 1.6 11 110 15 132\nO 5 1.6 10 110 11 118\nO 7 1.6 9 110 13 -132", "atoms_params": {}, "local_env": "C2/c\nCa (2e) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nMg (2e) [O][Mg][O].[O].[O].[O].[O]\nO (4f) [Mg]O[Si]\nO (4f) [Mg]O[Si].[Mg]\nSi (4f) [O][Si]([O])([O])[O]\nO (4f) [Si]O[Si]", "cif_p1": "data_CaMg(SiO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 6.7\n_cell_length_c 6.7\n_cell_angle_alpha 84.78\n_cell_angle_beta 77.96\n_cell_angle_gamma 77.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMg(SiO3)2\n_chemical_formula_sum 'Ca2 Mg2 Si4 O12'\n_cell_volume 228.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca18 1 0.75 0.3 0.7 1.0\n Ca Ca19 1 0.25 0.7 0.3 1.0\n Mg Mg12 1 0.75 0.91 0.09 1.0\n Mg Mg13 1 0.25 0.09 0.91 1.0\n Si Si14 1 0.23 0.62 0.81 1.0\n Si Si15 1 0.77 0.38 0.19 1.0\n Si Si16 1 0.27 0.19 0.38 1.0\n Si Si17 1 0.73 0.81 0.62 1.0\n O O0 1 0.5 0.33 0.36 1.0\n O O1 1 0.0 0.64 0.67 1.0\n O O2 1 0.5 0.67 0.64 1.0\n O O3 1 1.0 0.36 0.33 1.0\n O O4 1 0.18 0.11 0.61 1.0\n O O5 1 0.32 0.39 0.89 1.0\n O O6 1 0.82 0.89 0.39 1.0\n O O7 1 0.68 0.61 0.11 1.0\n O O8 1 0.86 0.2 0.03 1.0\n O O9 1 0.64 0.97 0.8 1.0\n O O10 1 0.14 0.8 0.97 1.0\n O O11 1 0.36 0.03 0.2 1.0\n", "composition": "Ca2Mg2O12Si4", "crystal_llm_rep": "5.3 6.7 6.7\n84 77 77\nCa\n0.75 0.30 0.70\nCa\n0.25 0.70 0.30\nMg\n0.75 0.91 0.09\nMg\n0.25 0.09 0.91\nSi\n0.23 0.62 0.81\nSi\n0.77 0.38 0.19\nSi\n0.27 0.19 0.38\nSi\n0.73 0.81 0.62\nO\n0.50 0.33 0.36\nO\n0.00 0.64 0.67\nO\n0.50 0.67 0.64\nO\n1.00 0.36 0.33\nO\n0.18 0.11 0.61\nO\n0.32 0.39 0.89\nO\n0.82 0.89 0.39\nO\n0.68 0.61 0.11\nO\n0.86 0.20 0.03\nO\n0.64 0.97 0.80\nO\n0.14 0.80 0.97\nO\n0.36 0.03 0.20", "composition_energy": 1.9595145631067967, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02635", "zmatrix": "Rb\nRb 1 6.5\nRb 1 5.4 2 64\nRb 2 5.4 1 64 3 180\nRb 1 4.1 4 38 2 58\nRb 2 4.1 3 38 1 -58\nRb 2 4.1 5 60 4 106\nRb 1 4.1 6 60 3 -106\nMn 3 3.5 1 43 8 -50\nMn 4 3.5 2 43 7 50\nMn 5 3.6 3 21 2 -51\nMn 6 3.6 4 21 1 51\nO 11 1.7 5 51 7 0\nO 12 1.7 6 51 8 0\nO 5 3.0 4 49 10 115\nO 6 3.0 3 49 9 -115\nO 9 1.7 8 61 1 92\nO 10 1.7 7 61 2 -92\nO 11 1.7 13 109 1 0\nO 12 1.7 14 109 2 0\nO 9 1.7 17 111 3 60\nO 10 1.7 18 111 5 9\nO 11 1.7 13 109 19 121\nO 12 1.7 14 109 20 121\nO 10 1.7 22 108 18 121\nO 9 1.7 21 108 17 121\nO 12 1.7 24 108 14 -119\nO 11 1.7 23 108 13 -119", "atoms_params": {}, "local_env": "Pnma\nO (4c) O=[Mn]\nO (4c) O=[Mn]\nMn (4c) [O][Mn]([O])([O])[O]\nRb (4c) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O]\nRb (4c) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) O=[Mn]", "cif_p1": "data_Rb2MnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 8.14\n_cell_length_c 10.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2MnO4\n_chemical_formula_sum 'Rb8 Mn4 O16'\n_cell_volume 548.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb4 1 0.75 0.83 0.59 1.0\n Rb Rb5 1 0.25 0.17 0.41 1.0\n Rb Rb6 1 0.75 0.33 0.91 1.0\n Rb Rb7 1 0.25 0.67 0.09 1.0\n Rb Rb8 1 0.75 0.51 0.3 1.0\n Rb Rb9 1 0.25 0.49 0.7 1.0\n Rb Rb10 1 0.75 0.01 0.2 1.0\n Rb Rb11 1 0.25 0.99 0.8 1.0\n Mn Mn0 1 0.75 0.77 0.92 1.0\n Mn Mn1 1 0.25 0.23 0.08 1.0\n Mn Mn2 1 0.75 0.27 0.58 1.0\n Mn Mn3 1 0.25 0.73 0.42 1.0\n O O12 1 0.75 0.21 0.43 1.0\n O O13 1 0.25 0.79 0.57 1.0\n O O14 1 0.75 0.71 0.07 1.0\n O O15 1 0.25 0.29 0.93 1.0\n O O16 1 0.75 0.97 0.92 1.0\n O O17 1 0.25 0.03 0.08 1.0\n O O18 1 0.75 0.47 0.58 1.0\n O O19 1 0.25 0.53 0.42 1.0\n O O20 1 0.97 0.69 0.85 1.0\n O O21 1 0.47 0.31 0.15 1.0\n O O22 1 0.53 0.19 0.65 1.0\n O O23 1 0.03 0.81 0.35 1.0\n O O24 1 0.03 0.31 0.15 1.0\n O O25 1 0.53 0.69 0.85 1.0\n O O26 1 0.47 0.81 0.35 1.0\n O O27 1 0.97 0.19 0.65 1.0\n", "composition": "Mn4O16Rb8", "crystal_llm_rep": "6.2 8.1 10.9\n90 90 90\nRb\n0.75 0.83 0.59\nRb\n0.25 0.17 0.41\nRb\n0.75 0.33 0.91\nRb\n0.25 0.67 0.09\nRb\n0.75 0.51 0.30\nRb\n0.25 0.49 0.70\nRb\n0.75 0.01 0.20\nRb\n0.25 0.99 0.80\nMn\n0.75 0.77 0.92\nMn\n0.25 0.23 0.08\nMn\n0.75 0.27 0.58\nMn\n0.25 0.73 0.42\nO\n0.75 0.21 0.43\nO\n0.25 0.79 0.57\nO\n0.75 0.71 0.07\nO\n0.25 0.29 0.93\nO\n0.75 0.97 0.92\nO\n0.25 0.03 0.08\nO\n0.75 0.47 0.58\nO\n0.25 0.53 0.42\nO\n0.97 0.69 0.85\nO\n0.47 0.31 0.15\nO\n0.53 0.19 0.65\nO\n0.03 0.81 0.35\nO\n0.03 0.31 0.15\nO\n0.53 0.69 0.85\nO\n0.47 0.81 0.35\nO\n0.97 0.19 0.65", "composition_energy": 1.3320000000000007, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02648", "zmatrix": "Sr\nSr 1 6.7\nSr 2 3.3 1 85\nSr 1 3.3 2 85 3 180\nSr 3 3.6 1 9 2 -76\nSr 5 3.3 4 36 2 17\nSr 2 3.4 5 58 6 -78\nSr 1 3.4 6 58 5 78\nTi 5 3.3 7 59 3 -63\nTi 6 3.3 8 59 4 63\nN 9 2.0 5 52 7 -139\nN 10 2.0 6 52 8 139\nN 9 2.0 11 103 3 86\nN 10 2.0 12 103 4 -86\nN 9 2.0 3 38 5 69\nN 10 2.0 4 38 6 -69\nN 6 2.7 5 53 7 59\nN 5 2.7 6 53 8 -59", "atoms_params": {}, "local_env": "P-1\nSr (2i) [N][Sr][N].[N][Sr].[N]\nSr (2i) [N][Sr][N].[N][Sr].[N].[N]\nSr (2i) [N][Sr][N].[N][Sr][N].[N]\nSr (2i) [N][Sr][N][Sr].[N].[N].[N].[N]\nTi (2i) [N][Ti]([N])([N])[N]\nN (2i) [Sr][N]1([Sr])[Ti][Sr][Sr]1\nN (2i) [Sr][Ti][N]([Sr])([Sr])[Sr]\nN (2i) [Sr][Ti][N]1([Sr])[Sr][Sr]1\nN (2i) [Ti][N]1([Sr])[Sr][Sr]1", "cif_p1": "data_Sr4TiN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36\n_cell_length_b 6.46\n_cell_length_c 9.36\n_cell_angle_alpha 72.26\n_cell_angle_beta 80.08\n_cell_angle_gamma 67.72\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr4TiN4\n_chemical_formula_sum 'Sr8 Ti2 N8'\n_cell_volume 337.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.78 0.57 0.16 1.0\n Sr Sr1 1 0.22 0.43 0.84 1.0\n Sr Sr2 1 0.73 0.22 0.97 1.0\n Sr Sr3 1 0.27 0.78 0.03 1.0\n Sr Sr4 1 0.73 0.49 0.57 1.0\n Sr Sr5 1 0.27 0.51 0.43 1.0\n Sr Sr6 1 0.23 0.96 0.62 1.0\n Sr Sr7 1 0.77 0.04 0.38 1.0\n Ti Ti8 1 0.72 0.85 0.76 1.0\n Ti Ti9 1 0.28 0.15 0.24 1.0\n N N10 1 0.96 0.71 0.61 1.0\n N N11 1 0.04 0.29 0.39 1.0\n N N12 1 0.9 0.82 0.92 1.0\n N N13 1 0.1 0.18 0.08 1.0\n N N14 1 0.53 0.65 0.81 1.0\n N N15 1 0.47 0.35 0.19 1.0\n N N16 1 0.47 0.84 0.35 1.0\n N N17 1 0.53 0.16 0.65 1.0\n", "composition": "N8Sr8Ti2", "crystal_llm_rep": "6.4 6.5 9.4\n72 80 67\nSr\n0.78 0.57 0.16\nSr\n0.22 0.43 0.84\nSr\n0.73 0.22 0.97\nSr\n0.27 0.78 0.03\nSr\n0.73 0.49 0.57\nSr\n0.27 0.51 0.43\nSr\n0.23 0.96 0.62\nSr\n0.77 0.04 0.38\nTi\n0.72 0.85 0.76\nTi\n0.28 0.15 0.24\nN\n0.96 0.71 0.61\nN\n0.04 0.29 0.39\nN\n0.90 0.82 0.92\nN\n0.10 0.18 0.08\nN\n0.53 0.65 0.81\nN\n0.47 0.35 0.19\nN\n0.47 0.84 0.35\nN\n0.53 0.16 0.65", "composition_energy": 2.465999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02652", "zmatrix": "Zr\nIn 1 3.3\nIn 2 3.0 1 62\nIn 1 3.0 2 62 3 74", "atoms_params": {}, "local_env": "I4/mmm\nZr (1a) [In]1[In]2[In]3[In]4[Zr]561([In]2[In]34)[In][In]1[In]6[In]2[In]5[In]12\nIn (1b) [Zr]1=[In]2[In]3[Zr]4[In]3[In]2=[Zr]2[In]3=[In]1[In]1[Zr]([In]31)[In]42\nIn (2d) [In]12[Zr]3[In]2[In]2[In]4[Zr]1[In]3[In]1[In]3[Zr]4[In]4[In]2[Zr@@]134", "cif_p1": "data_ZrIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 5.83\n_cell_angle_alpha 111.62\n_cell_angle_beta 111.62\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrIn3\n_chemical_formula_sum 'Zr1 In3'\n_cell_volume 91.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n In In1 1 0.75 0.25 0.5 1.0\n In In2 1 0.25 0.75 0.5 1.0\n In In3 1 0.5 0.5 0.0 1.0\n", "composition": "In3Zr", "crystal_llm_rep": "4.3 4.3 5.8\n111 111 89\nZr\n0.00 0.00 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nIn\n0.50 0.50 0.00", "composition_energy": 1.8659999999999999, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-02658", "zmatrix": "Co\nCo 1 5.9\nCo 1 3.0 2 47\nCo 2 3.0 1 47 3 -180\nCo 1 2.6 3 57 4 30\nCo 5 2.5 2 44 4 -86\nCo 3 2.6 5 89 6 -97\nCo 4 2.6 6 89 5 97\nP 7 2.1 5 33 6 -46\nP 8 2.1 6 33 5 46\nP 5 2.1 3 58 1 -72\nP 6 2.1 4 58 2 72", "atoms_params": {}, "local_env": "Pnma\nCo (4c) P1234[Co@]56[Co@@]73P389[Co@@]%102[Co@@]21[Co]1%116P6%125[Co]5%1343P321[Co]8%105[Co]%11%123[Co]796%13\nP (4c) [Co]1234[Co]567[Co]893P345[Co]451[Co]123[Co@]25[Co@@]74[Co@]68[Co@]912\nCo (4c) [Co]1P2[Co]3[Co@]45[Co]6P1[Co]1782[P@]34[Co]P1[Co]7[P@@]568", "cif_p1": "data_Co2P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 5.52\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2P\n_chemical_formula_sum 'Co8 P4'\n_cell_volume 127.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co4 1 0.75 0.03 0.33 1.0\n Co Co5 1 0.25 0.97 0.67 1.0\n Co Co6 1 0.75 0.53 0.17 1.0\n Co Co7 1 0.25 0.47 0.83 1.0\n Co Co8 1 0.25 0.36 0.43 1.0\n Co Co9 1 0.75 0.64 0.57 1.0\n Co Co10 1 0.25 0.86 0.07 1.0\n Co Co11 1 0.75 0.14 0.93 1.0\n P P0 1 0.25 0.75 0.38 1.0\n P P1 1 0.75 0.25 0.62 1.0\n P P2 1 0.25 0.25 0.12 1.0\n P P3 1 0.75 0.75 0.88 1.0\n", "composition": "Co8P4", "crystal_llm_rep": "3.5 5.5 6.6\n90 90 90\nCo\n0.75 0.03 0.33\nCo\n0.25 0.97 0.67\nCo\n0.75 0.53 0.17\nCo\n0.25 0.47 0.83\nCo\n0.25 0.36 0.43\nCo\n0.75 0.64 0.57\nCo\n0.25 0.86 0.07\nCo\n0.75 0.14 0.93\nP\n0.25 0.75 0.38\nP\n0.75 0.25 0.62\nP\n0.25 0.25 0.12\nP\n0.75 0.75 0.88", "composition_energy": 1.3319999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02659", "zmatrix": "Ba\nAs 1 4.3\nAs 1 3.5 2 58\nRu 3 2.4 2 38 1 90\nRu 2 2.4 3 38 4 180", "atoms_params": {}, "local_env": "I4/mmm\nBa (1a) [Ba][As]1[Ru@]23[Ru@@]41[As]1[Ru@]54[Ru@]3([As]2[Ba][As]2[Ru@@]34[Ru@]62[As]2[Ru@@]76[Ru@]4([As]3[Ba])[As]7[Ba]2)[As]5[Ba]1\nRu (2d) [Ru]1[As]2[Ru]3[Ru]4562[As]1[Ru]4[As]6[Ru][As]35\nAs (2e) [Ru]1[Ru]2[As]3[Ru]1[Ru]23", "cif_p1": "data_Ba(AsRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.89\n_cell_angle_alpha 107.77\n_cell_angle_beta 107.77\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AsRu)2\n_chemical_formula_sum 'Ba1 As2 Ru2'\n_cell_volume 109.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n As As1 1 0.35 0.35 0.7 1.0\n As As2 1 0.65 0.65 0.3 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n Ru Ru4 1 0.75 0.25 0.5 1.0\n", "composition": "As2BaRu2", "crystal_llm_rep": "4.2 4.2 6.9\n107 107 89\nBa\n0.00 0.00 0.00\nAs\n0.35 0.35 0.70\nAs\n0.65 0.65 0.30\nRu\n0.25 0.75 0.50\nRu\n0.75 0.25 0.50", "composition_energy": 1.094, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02666", "zmatrix": "Sr\nHg 1 3.5", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [Hg][Sr][Hg][Sr][Hg][Sr][Hg]12[Sr][Hg]([Sr][Hg])[Sr][Hg]([Sr]1)[Sr]2\nSr (1b) [Hg][Sr][Hg][Sr][Hg]1[Sr][Hg][Sr][Hg]([Sr]1)([Sr][Hg])[Sr][Hg].[Hg]", "cif_p1": "data_SrHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHg\n_chemical_formula_sum 'Sr1 Hg1'\n_cell_volume 65.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Hg Hg1 1 0.0 0.0 0.0 1.0\n", "composition": "HgSr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00", "composition_energy": 0.62, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-02669", "zmatrix": "Cs\nCs 1 4.8\nCs 1 5.5 2 78\nCs 2 5.5 1 78 3 180\nCs 2 4.1 3 39 1 169\nCs 1 4.1 4 39 2 -169\nCs 1 4.2 5 41 3 84\nCs 2 4.2 6 41 4 -84\nS 1 3.6 3 41 2 43\nS 2 3.6 4 41 1 -43\nS 1 3.7 7 60 3 72\nS 2 3.7 8 60 4 -72\nO 9 1.5 5 59 3 -92\nO 10 1.5 6 59 4 92\nO 11 1.5 3 0 7 -111\nO 12 1.5 4 0 8 111\nO 9 1.5 13 110 2 59\nO 10 1.5 14 110 1 -59\nO 8 3.1 4 47 6 61\nO 7 3.1 3 47 5 -61\nO 9 1.5 13 109 17 120\nO 10 1.5 14 109 18 120\nO 11 1.5 15 109 7 9\nO 12 1.5 16 109 2 -60\nO 10 1.5 14 109 18 -120\nO 9 1.5 13 109 17 -120\nO 12 1.5 16 109 24 120\nO 11 1.5 15 109 23 120", "atoms_params": {}, "local_env": "Pnma\nO (4c) O=S\nO (4c) O=S\nS (4c) [O]S(=O)(=O)[O]\nCs (4c) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O]\nCs (4c) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) O=S", "cif_p1": "data_Cs2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35\n_cell_length_b 8.42\n_cell_length_c 11.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2SO4\n_chemical_formula_sum 'Cs8 S4 O16'\n_cell_volume 596.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.75 0.32 0.59 1.0\n Cs Cs1 1 0.25 0.68 0.41 1.0\n Cs Cs2 1 0.75 0.82 0.91 1.0\n Cs Cs3 1 0.25 0.18 0.09 1.0\n Cs Cs4 1 0.25 0.99 0.7 1.0\n Cs Cs5 1 0.75 0.01 0.3 1.0\n Cs Cs6 1 0.25 0.49 0.8 1.0\n Cs Cs7 1 0.75 0.51 0.2 1.0\n S S8 1 0.75 0.75 0.58 1.0\n S S9 1 0.25 0.25 0.42 1.0\n S S10 1 0.75 0.25 0.92 1.0\n S S11 1 0.25 0.75 0.08 1.0\n O O12 1 0.75 0.93 0.58 1.0\n O O13 1 0.25 0.07 0.42 1.0\n O O14 1 0.75 0.43 0.92 1.0\n O O15 1 0.25 0.57 0.08 1.0\n O O16 1 0.75 0.7 0.46 1.0\n O O17 1 0.25 0.3 0.54 1.0\n O O18 1 0.75 0.2 0.04 1.0\n O O19 1 0.25 0.8 0.96 1.0\n O O20 1 0.94 0.69 0.65 1.0\n O O21 1 0.44 0.31 0.35 1.0\n O O22 1 0.56 0.19 0.85 1.0\n O O23 1 0.06 0.81 0.15 1.0\n O O24 1 0.06 0.31 0.35 1.0\n O O25 1 0.56 0.69 0.65 1.0\n O O26 1 0.44 0.81 0.15 1.0\n O O27 1 0.94 0.19 0.85 1.0\n", "composition": "Cs8O16S4", "crystal_llm_rep": "6.4 8.4 11.1\n90 90 90\nCs\n0.75 0.32 0.59\nCs\n0.25 0.68 0.41\nCs\n0.75 0.82 0.91\nCs\n0.25 0.18 0.09\nCs\n0.25 0.99 0.70\nCs\n0.75 0.01 0.30\nCs\n0.25 0.49 0.80\nCs\n0.75 0.51 0.20\nS\n0.75 0.75 0.58\nS\n0.25 0.25 0.42\nS\n0.75 0.25 0.92\nS\n0.25 0.75 0.08\nO\n0.75 0.93 0.58\nO\n0.25 0.07 0.42\nO\n0.75 0.43 0.92\nO\n0.25 0.57 0.08\nO\n0.75 0.70 0.46\nO\n0.25 0.30 0.54\nO\n0.75 0.20 0.04\nO\n0.25 0.80 0.96\nO\n0.94 0.69 0.65\nO\n0.44 0.31 0.35\nO\n0.56 0.19 0.85\nO\n0.06 0.81 0.15\nO\n0.06 0.31 0.35\nO\n0.56 0.69 0.65\nO\n0.44 0.81 0.15\nO\n0.94 0.19 0.85", "composition_energy": 2.416000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02676", "zmatrix": "Zr\nZr 1 3.2\nZr 2 3.2 1 111\nZr 1 3.2 2 111 3 180\nOs 2 3.1 1 58 3 90\nOs 3 3.1 5 62 2 180\nOs 5 2.7 1 64 4 35\nOs 7 2.5 2 66 5 -147\nOs 7 2.5 8 60 4 -35\nOs 2 3.1 3 59 1 29\nOs 10 2.5 1 66 5 -92\nOs 10 2.5 11 60 5 -30", "atoms_params": {}, "local_env": "P6_3/mmc\nOs (2a) [Zr]1234[Zr]567[Os]89%102[Zr]2%111[Os]1%12%133[Os]3%1445[Zr]456[Os]6%1578[Os]789%11[Zr]921[Os]%13%144([Os]%10%12367)[Zr]5%1589\nZr (4f) [Zr]12345[Os]6789[Os]%10%11%121[Os]1%13%142[Os]2%15%163[Os]3%17%184[Os]456([Zr]7%10123)[Os]128[Zr]359%11[Os]6%12%13[Zr]78%14%15[Os]9%16%17[Zr]%10%1841[Os]123[Os]567[Os]89%101\nOs (6h) [Os]12345[Os]6789[Os]%10%11%122[Os]2%13%141[Os]136%10[Zr]367[Os]7%10%155[Os]5%16%174[Zr]8%11([Zr]9375)[Zr]%12%13%16[Zr]%14%15%17[Zr]216%10", "cif_p1": "data_ZrOs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 8.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrOs2\n_chemical_formula_sum 'Zr4 Os8'\n_cell_volume 205.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.67 0.33 0.57 1.0\n Zr Zr1 1 0.33 0.67 0.43 1.0\n Zr Zr2 1 0.33 0.67 0.07 1.0\n Zr Zr3 1 0.67 0.33 0.93 1.0\n Os Os4 1 0.0 0.0 0.5 1.0\n Os Os5 1 0.0 0.0 0.0 1.0\n Os Os6 1 0.17 0.35 0.75 1.0\n Os Os7 1 0.17 0.83 0.75 1.0\n Os Os8 1 0.65 0.83 0.75 1.0\n Os Os9 1 0.83 0.65 0.25 1.0\n Os Os10 1 0.83 0.17 0.25 1.0\n Os Os11 1 0.35 0.17 0.25 1.0\n", "composition": "Os8Zr4", "crystal_llm_rep": "5.2 5.2 8.6\n90 90 120\nZr\n0.67 0.33 0.57\nZr\n0.33 0.67 0.43\nZr\n0.33 0.67 0.07\nZr\n0.67 0.33 0.93\nOs\n0.00 0.00 0.50\nOs\n0.00 0.00 0.00\nOs\n0.17 0.35 0.75\nOs\n0.17 0.83 0.75\nOs\n0.65 0.83 0.75\nOs\n0.83 0.65 0.25\nOs\n0.83 0.17 0.25\nOs\n0.35 0.17 0.25", "composition_energy": 0.572, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02680", "zmatrix": "Ca\nCa 1 3.9\nCa 2 5.8 1 107\nCa 3 3.9 1 45 2 180\nIn 1 3.4 2 55 4 30\nIn 4 3.4 5 96 1 -6\nIn 2 3.4 5 92 3 -59\nIn 5 3.3 3 42 4 -87\nPt 5 2.8 2 60 1 -67\nPt 7 2.8 8 26 5 55\nPt 8 2.8 4 60 3 67\nPt 6 2.8 5 26 8 -55", "atoms_params": {}, "local_env": "Pnma\nIn (4c) [Ca]1[Pt]23[Ca][Pt]451[Ca][Pt]16([In]3)[In]5[Pt]([In]2)([Ca]4)([Ca]1)[Ca]6\nPt (4c) [Ca][In]1[Ca][Pt]21([Ca])([In])[In]1[Ca][In]2[Ca]1\nCa (4c) [In]1[Pt]2[In][Pt]34[In][Pt]5[In][Pt]1[In][Pt]([Ca]2)([Ca]3)([Ca]4)[In]5", "cif_p1": "data_CaInPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 7.33\n_cell_length_c 8.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaInPt\n_chemical_formula_sum 'Ca4 In4 Pt4'\n_cell_volume 275.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.25 0.03 0.68 1.0\n Ca Ca1 1 0.25 0.53 0.82 1.0\n Ca Ca2 1 0.75 0.97 0.32 1.0\n Ca Ca3 1 0.75 0.47 0.18 1.0\n In In4 1 0.75 0.35 0.57 1.0\n In In5 1 0.25 0.15 0.07 1.0\n In In6 1 0.75 0.85 0.93 1.0\n In In7 1 0.25 0.65 0.43 1.0\n Pt Pt8 1 0.75 0.23 0.88 1.0\n Pt Pt9 1 0.75 0.73 0.62 1.0\n Pt Pt10 1 0.25 0.77 0.12 1.0\n Pt Pt11 1 0.25 0.27 0.38 1.0\n", "composition": "Ca4In4Pt4", "crystal_llm_rep": "4.4 7.3 8.5\n90 90 90\nCa\n0.25 0.03 0.68\nCa\n0.25 0.53 0.82\nCa\n0.75 0.97 0.32\nCa\n0.75 0.47 0.18\nIn\n0.75 0.35 0.57\nIn\n0.25 0.15 0.07\nIn\n0.75 0.85 0.93\nIn\n0.25 0.65 0.43\nPt\n0.75 0.23 0.88\nPt\n0.75 0.73 0.62\nPt\n0.25 0.77 0.12\nPt\n0.25 0.27 0.38", "composition_energy": 3.668, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02689", "zmatrix": "Rb\nRb 1 7.5\nRb 1 5.3 2 130\nRb 1 4.1 3 83 2 46\nRb 2 4.1 4 52 1 -87\nRb 4 4.1 2 54 1 -93\nRb 5 3.9 4 47 6 46\nAu 1 3.7 6 41 2 0\nAu 4 3.6 5 42 1 46\nAu 4 3.5 6 55 7 98\nAu 4 3.7 3 36 1 -83\nAu 1 3.6 3 42 4 -46\nO 7 2.7 5 47 2 -55\nO 10 2.0 7 0 4 -158", "atoms_params": {}, "local_env": "Immm\nAu (1a) [O][Au][O]\nRb (1d) [O][Rb].[O]\nO (2g) [Rb]O[Au]([Rb])[Rb]\nRb (2h) [Rb][Au]O[Rb].[O][Au].[Au].[Au].[Au].[Au]\nAu (2i) [Rb][Au]([Rb])[Rb].[Rb][Au]([Rb])[Rb].[Rb][Au]([Rb])[Rb].[Rb]\nAu (2j) [Rb][Au]([Rb])([Rb])([Rb])([Rb])[Rb].[Rb][Rb].[Au].[Au]\nRb (4l) [Rb]O[Au].[Rb].[Au].[Au].[Au].[Au].[Au].[Au]", "cif_p1": "data_Rb7Au5O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.81\n_cell_length_b 9.48\n_cell_length_c 10.15\n_cell_angle_alpha 117.83\n_cell_angle_beta 106.63\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb7Au5O2\n_chemical_formula_sum 'Rb7 Au5 O2'\n_cell_volume 467.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.83 0.61 0.67 1.0\n Rb Rb1 1 0.5 0.79 0.0 1.0\n Rb Rb2 1 0.83 0.06 0.67 1.0\n Rb Rb3 1 0.17 0.39 0.33 1.0\n Rb Rb4 1 0.17 0.94 0.33 1.0\n Rb Rb5 1 0.5 0.21 0.0 1.0\n Rb Rb6 1 0.0 0.5 0.0 1.0\n Au Au7 1 0.65 0.65 0.3 1.0\n Au Au8 1 0.31 0.81 0.61 1.0\n Au Au9 1 0.0 0.0 0.0 1.0\n Au Au10 1 0.35 0.35 0.7 1.0\n Au Au11 1 0.69 0.19 0.39 1.0\n O O12 1 0.0 0.78 0.0 1.0\n O O13 1 0.0 0.22 0.0 1.0\n", "composition": "Au5O2Rb7", "crystal_llm_rep": "5.8 9.5 10.2\n117 106 89\nRb\n0.83 0.61 0.67\nRb\n0.50 0.79 0.00\nRb\n0.83 0.06 0.67\nRb\n0.17 0.39 0.33\nRb\n0.17 0.94 0.33\nRb\n0.50 0.21 0.00\nRb\n0.00 0.50 0.00\nAu\n0.65 0.65 0.30\nAu\n0.31 0.81 0.61\nAu\n0.00 0.00 0.00\nAu\n0.35 0.35 0.70\nAu\n0.69 0.19 0.39\nO\n0.00 0.78 0.00\nO\n0.00 0.22 0.00", "composition_energy": 0.595, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02716", "zmatrix": "Cs\nAs 1 5.0\nAs 1 3.8 2 51\nRu 2 2.4 3 37 1 -90\nRu 3 2.4 2 37 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nCs (1a) [As][Cs].[As][Cs].[As][Cs].[As][Cs].[As][Cs].[As].[As].[As]\nRu (2d) [Ru]1[As]2[Ru]3[Ru]4562[As]1[Ru]4[As]6[Ru][As]35\nAs (2e) [Ru]1[Ru]2[As]3[Ru]1[Ru]23", "cif_p1": "data_Cs(AsRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 7.94\n_cell_angle_alpha 105.02\n_cell_angle_beta 105.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs(AsRu)2\n_chemical_formula_sum 'Cs1 As2 Ru2'\n_cell_volume 125.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n As As1 1 0.34 0.34 0.68 1.0\n As As2 1 0.66 0.66 0.32 1.0\n Ru Ru3 1 0.25 0.75 0.5 1.0\n Ru Ru4 1 0.75 0.25 0.5 1.0\n", "composition": "As2CsRu2", "crystal_llm_rep": "4.1 4.1 7.9\n105 105 90\nCs\n0.00 0.00 0.00\nAs\n0.34 0.34 0.68\nAs\n0.66 0.66 0.32\nRu\n0.25 0.75 0.50\nRu\n0.75 0.25 0.50", "composition_energy": 0.7750000000000001, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02725", "zmatrix": "Si\nSi 1 4.3\nB 2 3.7 1 107\nB 3 3.4 1 26 2 147\nB 1 3.7 2 107 4 164\nB 5 3.4 2 26 1 -147\nMo 3 2.4 4 45 2 59\nMo 4 2.4 1 44 2 43\nMo 4 2.3 3 45 2 51\nMo 6 2.4 2 44 1 -43\nMo 5 2.3 1 44 10 143\nMo 1 2.6 10 77 11 64\nMo 6 2.3 5 45 1 -51\nMo 2 2.6 7 61 8 90\nMo 4 2.4 8 69 1 -52\nMo 3 2.3 2 44 7 -105", "atoms_params": {}, "local_env": "I4/mcm\nSi (2a) [Mo@]123[Mo]456[Mo]7891[Mo]1%10%112[Mo]2%1234[Mo]34%136[Mo]657[Mo]5781[Si]9%1023[Mo]%11%1245[Mo@]%1367\nMo (2c) [Si@@]123[Mo]456[Mo]781[Mo]19%102[B@]2%11[Mo]%12%138[B@@]87[Mo]7%14%156[B@@]65[Mo]534[B@]1([Mo]92876)[Mo]1%145[Mo]%10%11%12[Si@]%13%151\nB (4h) [Mo@@]123[Mo]4567[Mo]891[Mo]1%102[Mo]234[B@]36[B@@]45[Mo]578[Mo@]91[Mo]%102345\nMo (8l) [Mo]12B3[Mo@@]45[Mo]6783[Si@@]31[Mo@]19[Mo@@]%103[Si@]58[Mo@@]9%10[Mo@@]31[B@@]26[B@@]473", "cif_p1": "data_SiB2Mo5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05\n_cell_length_b 6.05\n_cell_length_c 7.03\n_cell_angle_alpha 115.49\n_cell_angle_beta 115.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiB2Mo5\n_chemical_formula_sum 'Si2 B4 Mo10'\n_cell_volume 204.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si4 1 0.25 0.25 0.5 1.0\n Si Si5 1 0.75 0.75 0.5 1.0\n B B0 1 0.38 0.88 0.0 1.0\n B B1 1 0.12 0.38 0.0 1.0\n B B2 1 0.62 0.12 1.0 1.0\n B B3 1 0.88 0.62 1.0 1.0\n Mo Mo6 1 0.5 0.5 0.0 1.0\n Mo Mo7 1 0.48 0.3 0.28 1.0\n Mo Mo8 1 0.3 0.8 0.28 1.0\n Mo Mo9 1 0.52 0.7 0.72 1.0\n Mo Mo10 1 0.2 0.02 0.72 1.0\n Mo Mo11 1 0.02 0.52 0.72 1.0\n Mo Mo12 1 0.7 0.2 0.72 1.0\n Mo Mo13 1 0.98 0.48 0.28 1.0\n Mo Mo14 1 0.0 0.0 0.0 1.0\n Mo Mo15 1 0.8 0.98 0.28 1.0\n", "composition": "B4Mo10Si2", "crystal_llm_rep": "6.1 6.1 7.0\n115 115 89\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nB\n0.38 0.88 0.00\nB\n0.12 0.38 0.00\nB\n0.62 0.12 1.00\nB\n0.88 0.62 1.00\nMo\n0.50 0.50 0.00\nMo\n0.48 0.30 0.28\nMo\n0.30 0.80 0.28\nMo\n0.52 0.70 0.72\nMo\n0.20 0.02 0.72\nMo\n0.02 0.52 0.72\nMo\n0.70 0.20 0.72\nMo\n0.98 0.48 0.28\nMo\n0.00 0.00 0.00\nMo\n0.80 0.98 0.28", "composition_energy": 1.5507572815533985, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02731", "zmatrix": "Cu\nCu 1 3.8\nCu 1 4.5 2 95\nCu 3 3.8 1 95 2 180\nAs 2 2.4 1 83 3 143\nAs 1 2.4 3 55 4 -17\nAs 3 2.4 1 55 2 17\nAs 4 2.4 3 83 6 -153\nS 3 2.3 7 100 8 -53\nS 7 2.3 2 32 1 37\nS 1 2.3 6 100 5 54\nS 6 2.3 4 32 3 -37", "atoms_params": {}, "local_env": "Pnma\nS (4c) [Cu]S([As])([Cu])[Cu]\nAs (4c) [S][As]([As])[Cu].[As]\nCu (4c) [S][Cu]([As])([S])[S]", "cif_p1": "data_CuAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 5.47\n_cell_length_c 11.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAsS\n_chemical_formula_sum 'Cu4 As4 S4'\n_cell_volume 238.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.28 0.44 0.33 1.0\n Cu Cu1 1 0.78 0.94 0.17 1.0\n Cu Cu2 1 0.78 0.56 0.67 1.0\n Cu Cu3 1 0.28 0.06 0.83 1.0\n As As4 1 0.78 0.65 0.01 1.0\n As As5 1 0.28 0.15 0.49 1.0\n As As6 1 0.78 0.85 0.51 1.0\n As As7 1 0.28 0.35 0.99 1.0\n S S8 1 0.78 0.83 0.83 1.0\n S S9 1 0.78 0.67 0.33 1.0\n S S10 1 0.28 0.17 0.17 1.0\n S S11 1 0.28 0.33 0.67 1.0\n", "composition": "As4Cu4S4", "crystal_llm_rep": "3.8 5.5 11.4\n90 90 90\nCu\n0.28 0.44 0.33\nCu\n0.78 0.94 0.17\nCu\n0.78 0.56 0.67\nCu\n0.28 0.06 0.83\nAs\n0.78 0.65 0.01\nAs\n0.28 0.15 0.49\nAs\n0.78 0.85 0.51\nAs\n0.28 0.35 0.99\nS\n0.78 0.83 0.83\nS\n0.78 0.67 0.33\nS\n0.28 0.17 0.17\nS\n0.28 0.33 0.67", "composition_energy": 2.3520000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02737", "zmatrix": "Yb\nYb 1 8.2\nYb 1 4.2 2 12\nIn 1 3.3 3 53 2 -48\nIn 2 3.3 3 53 4 10\nIn 3 3.3 4 100 5 96\nAu 5 2.9 4 51 3 76\nAu 5 3.0 6 30 3 -115\nAu 6 3.0 4 30 1 -37", "atoms_params": {}, "local_env": "P-62m\nAu (1b) [In]12[Yb]34[In]5[Yb]61[In]1[Au]7825[In]3[Yb]1([In]47)[In]68\nAu (2c) [In]12[Yb@@]34[Yb@@]51[Yb]167[Au]89%102[Yb]24([Yb@]31[In]7%10)[Yb]568[In]92\nIn (3f) [Au]12[In]3[Au]4[Yb@]56[Yb@]71[Au@]15[Yb]587[Yb@]72[Au]235[Yb@@]47[Yb]6182\nYb (3g) [In]1[Au]2[In][Au]345[Yb]672([Au]1[In]3)[In]([Au]6[In]5)[Au]7[In]4", "cif_p1": "data_YbInAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.94\n_cell_length_b 7.94\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbInAu\n_chemical_formula_sum 'Yb3 In3 Au3'\n_cell_volume 213.86\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.0 0.59 0.5 1.0\n Yb Yb1 1 0.59 0.0 0.5 1.0\n Yb Yb2 1 0.41 0.41 0.5 1.0\n In In3 1 0.0 0.26 0.0 1.0\n In In4 1 0.26 0.0 0.0 1.0\n In In5 1 0.74 0.74 0.0 1.0\n Au Au6 1 0.0 0.0 0.5 1.0\n Au Au7 1 0.67 0.33 0.0 1.0\n Au Au8 1 0.33 0.67 0.0 1.0\n", "composition": "Au3In3Yb3", "crystal_llm_rep": "7.9 7.9 3.9\n90 90 119\nYb\n0.00 0.59 0.50\nYb\n0.59 0.00 0.50\nYb\n0.41 0.41 0.50\nIn\n0.00 0.26 0.00\nIn\n0.26 0.00 0.00\nIn\n0.74 0.74 0.00\nAu\n0.00 0.00 0.50\nAu\n0.67 0.33 0.00\nAu\n0.33 0.67 0.00", "composition_energy": 2.5980000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02759", "zmatrix": "Fe\nFe 1 2.8\nFe 2 2.6 1 100\nFe 1 2.6 2 100 3 -180\nP 2 2.3 3 56 1 -92\nP 1 2.3 4 56 2 92\nP 2 2.2 3 56 1 34\nP 1 2.2 4 56 2 -34", "atoms_params": {}, "local_env": "Pnma\nFe (4c) [P]1[Fe]2P3[Fe]4561P2[Fe]1[P@@]6([Fe]31)[Fe]([P]4)[P]5\nP (4c) [P]1[Fe]2[P][Fe@]34[Fe@@]51[Fe@]16[Fe@]72P351[Fe@]467", "cif_p1": "data_FeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.05\n_cell_length_b 5.15\n_cell_length_c 5.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeP\n_chemical_formula_sum 'Fe4 P4'\n_cell_volume 90.5\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe4 1 0.27 0.5 0.3 1.0\n Fe Fe5 1 0.77 0.5 0.7 1.0\n Fe Fe6 1 0.77 1.0 0.8 1.0\n Fe Fe7 1 0.27 0.0 0.2 1.0\n P P0 1 0.27 0.69 0.93 1.0\n P P1 1 0.77 0.31 0.07 1.0\n P P2 1 0.77 0.81 0.43 1.0\n P P3 1 0.27 0.19 0.57 1.0\n", "composition": "Fe4P4", "crystal_llm_rep": "3.1 5.1 5.8\n90 90 90\nFe\n0.27 0.50 0.30\nFe\n0.77 0.50 0.70\nFe\n0.77 1.00 0.80\nFe\n0.27 0.00 0.20\nP\n0.27 0.69 0.93\nP\n0.77 0.31 0.07\nP\n0.77 0.81 0.43\nP\n0.27 0.19 0.57", "composition_energy": 1.2719999999999998, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-02760", "zmatrix": "Mn\nMn 1 7.0\nMn 2 3.5 1 0\nMn 1 3.5 3 146 2 53\nMn 4 2.9 1 65 3 16\nMn 3 2.9 5 32 1 -126\nO 6 2.0 3 42 1 25\nO 3 2.3 7 85 2 40\nO 5 2.0 6 47 7 -94\nO 3 2.3 7 95 9 -43\nO 3 2.0 10 85 7 97\nO 3 2.0 2 31 11 -47\nO 6 2.0 3 42 7 174\nO 12 3.2 11 66 8 69", "atoms_params": {}, "local_env": "C2/m\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nMn (1d) [O][Mn]([O])([O])([O])([O])[O]\nMn (2e) [O][Mn]([O])([O])([O])([O])[O]\nO (2i) [Mn][Mn]O[Mn].[Mn]\nO (2i) [Mn][Mn]O[Mn].[Mn]\nMn (2i) [O][Mn]([O])([O])[O]\nO (4j) [Mn][Mn]O[Mn].[Mn]", "cif_p1": "data_Mn3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87\n_cell_length_b 6.35\n_cell_length_c 5.88\n_cell_angle_alpha 62.29\n_cell_angle_beta 90.0\n_cell_angle_gamma 62.45\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3O4\n_chemical_formula_sum 'Mn6 O8'\n_cell_volume 165.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.13 0.25 0.37 1.0\n Mn Mn1 1 0.87 0.75 0.63 1.0\n Mn Mn2 1 0.5 0.5 0.5 1.0\n Mn Mn3 1 0.0 0.0 0.0 1.0\n Mn Mn4 1 0.5 0.0 0.0 1.0\n Mn Mn5 1 0.5 0.5 0.0 1.0\n O O6 1 0.27 0.52 0.24 1.0\n O O7 1 0.26 0.98 0.23 1.0\n O O8 1 0.74 0.02 0.21 1.0\n O O9 1 0.74 0.02 0.77 1.0\n O O10 1 0.29 0.48 0.76 1.0\n O O11 1 0.73 0.48 0.76 1.0\n O O12 1 0.71 0.52 0.24 1.0\n O O13 1 0.26 0.98 0.79 1.0\n", "composition": "Mn6O8", "crystal_llm_rep": "5.9 6.3 5.9\n62 90 62\nMn\n0.13 0.25 0.37\nMn\n0.87 0.75 0.63\nMn\n0.50 0.50 0.50\nMn\n0.00 0.00 0.00\nMn\n0.50 0.00 0.00\nMn\n0.50 0.50 0.00\nO\n0.27 0.52 0.24\nO\n0.26 0.98 0.23\nO\n0.74 0.02 0.21\nO\n0.74 0.02 0.77\nO\n0.29 0.48 0.76\nO\n0.73 0.48 0.76\nO\n0.71 0.52 0.24\nO\n0.26 0.98 0.79", "composition_energy": 0.558, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02770", "zmatrix": "Fe\nFe 1 4.7\nSb 1 2.6 2 26\nSb 2 2.6 3 101 1 132\nSb 2 2.6 4 88 3 -91\nSb 2 2.6 3 88 4 -91", "atoms_params": {}, "local_env": "Pnnm\nFe (2a) [Sb][Fe]([Sb])([Sb])([Sb])([Sb])[Sb]\nSb (4g) [Sb][Fe][Sb]([Fe][Sb])[Fe].[Sb]", "cif_p1": "data_FeSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 5.78\n_cell_length_c 6.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSb2\n_chemical_formula_sum 'Fe2 Sb4'\n_cell_volume 123.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.01 0.0 0.0 1.0\n Fe Fe1 1 0.51 0.5 0.5 1.0\n Sb Sb2 1 0.01 0.2 0.36 1.0\n Sb Sb3 1 0.01 0.8 0.64 1.0\n Sb Sb4 1 0.51 0.3 0.86 1.0\n Sb Sb5 1 0.51 0.7 0.14 1.0\n", "composition": "Fe2Sb4", "crystal_llm_rep": "3.3 5.8 6.5\n90 90 90\nFe\n0.01 0.00 0.00\nFe\n0.51 0.50 0.50\nSb\n0.01 0.20 0.36\nSb\n0.01 0.80 0.64\nSb\n0.51 0.30 0.86\nSb\n0.51 0.70 0.14", "composition_energy": 1.822, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-02773", "zmatrix": "V\nV 1 3.2\nP 1 3.2 2 60\nP 3 4.0 2 96 1 180\nO 3 1.5 1 27 2 180\nO 3 1.5 2 27 5 -180\nO 3 1.6 5 108 6 -121\nO 4 1.6 7 60 6 -79\nO 3 1.6 5 108 6 121\nO 4 1.6 8 110 9 -59\nO 4 1.5 10 108 8 -118\nO 4 1.5 10 108 8 118", "atoms_params": {}, "local_env": "Cmcm\nV (2a) [O][V]([O])([O])([O])([O])[O]\nP (2c) [O]P(=O)([O])[O]\nO (4f) [P]O[V]\nO (4g) [P]O[V].[V]", "cif_p1": "data_VPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 6.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 67.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPO4\n_chemical_formula_sum 'V2 P2 O8'\n_cell_volume 135.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V10 1 0.0 0.0 0.0 1.0\n V V11 1 0.0 0.0 0.5 1.0\n P P8 1 0.35 0.35 0.25 1.0\n P P9 1 0.65 0.65 0.75 1.0\n O O0 1 0.24 0.24 0.05 1.0\n O O1 1 0.24 0.24 0.45 1.0\n O O2 1 0.22 0.71 0.25 1.0\n O O3 1 0.29 0.78 0.75 1.0\n O O4 1 0.71 0.22 0.25 1.0\n O O5 1 0.78 0.29 0.75 1.0\n O O6 1 0.76 0.76 0.55 1.0\n O O7 1 0.76 0.76 0.95 1.0\n", "composition": "O8P2V2", "crystal_llm_rep": "4.8 4.8 6.5\n90 90 67\nV\n0.00 0.00 0.00\nV\n0.00 0.00 0.50\nP\n0.35 0.35 0.25\nP\n0.65 0.65 0.75\nO\n0.24 0.24 0.05\nO\n0.24 0.24 0.45\nO\n0.22 0.71 0.25\nO\n0.29 0.78 0.75\nO\n0.71 0.22 0.25\nO\n0.78 0.29 0.75\nO\n0.76 0.76 0.55\nO\n0.76 0.76 0.95", "composition_energy": 1.1220000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02785", "zmatrix": "Mg\nMg 1 3.2\nW 2 3.6 1 65\nW 1 3.5 2 66 3 -87\nO 2 2.2 1 80 4 79\nO 4 1.8 1 28 2 10\nO 3 1.8 1 25 6 -172\nO 2 2.1 1 43 7 -85\nO 2 2.1 5 89 8 -96\nO 3 2.0 2 28 7 -149\nO 1 2.1 7 89 6 96\nO 1 2.1 5 53 8 118", "atoms_params": {}, "local_env": "P2/c\nW (2e) [O][W]([O])([O])([O])([O])[O]\nMg (2f) [O][Mg][O].[O].[O].[O].[O]\nO (4g) [Mg]O[W].[Mg]\nO (4g) [Mg]O[W].[O][W]", "cif_p1": "data_MgWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 5.04\n_cell_length_c 5.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.18\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgWO4\n_chemical_formula_sum 'Mg2 W2 O8'\n_cell_volume 137.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg8 1 0.5 0.75 0.33 1.0\n Mg Mg9 1 0.5 0.25 0.67 1.0\n W W10 1 0.0 0.75 0.82 1.0\n W W11 1 0.0 0.25 0.18 1.0\n O O0 1 0.74 0.1 0.38 1.0\n O O1 1 0.26 0.4 0.38 1.0\n O O2 1 0.26 0.9 0.62 1.0\n O O3 1 0.74 0.6 0.62 1.0\n O O4 1 0.78 0.07 0.89 1.0\n O O5 1 0.22 0.43 0.89 1.0\n O O6 1 0.22 0.93 0.11 1.0\n O O7 1 0.78 0.57 0.11 1.0\n", "composition": "Mg2O8W2", "crystal_llm_rep": "4.7 5.0 5.8\n90 90 91\nMg\n0.50 0.75 0.33\nMg\n0.50 0.25 0.67\nW\n0.00 0.75 0.82\nW\n0.00 0.25 0.18\nO\n0.74 0.10 0.38\nO\n0.26 0.40 0.38\nO\n0.26 0.90 0.62\nO\n0.74 0.60 0.62\nO\n0.78 0.07 0.89\nO\n0.22 0.43 0.89\nO\n0.22 0.93 0.11\nO\n0.78 0.57 0.11", "composition_energy": 0.8360000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02811", "zmatrix": "Mg\nH 1 3.3\nH 2 2.0 1 55\nO 2 1.0 3 112 1 -144\nO 3 1.0 1 42 2 127", "atoms_params": {}, "local_env": "P-3m1\nMg (1a) [O][Mg][O].[O].[O].[O].[O]\nH (2d) [OH]\nO (2d) [OH]", "cif_p1": "data_Mg(HO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(HO)2\n_chemical_formula_sum 'Mg1 H2 O2'\n_cell_volume 42.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg4 1 0.0 0.0 0.0 1.0\n H H0 1 0.67 0.33 0.58 1.0\n H H1 1 0.33 0.67 0.42 1.0\n O O2 1 0.67 0.33 0.78 1.0\n O O3 1 0.33 0.67 0.22 1.0\n", "composition": "H2MgO2", "crystal_llm_rep": "3.2 3.2 4.8\n90 90 119\nMg\n0.00 0.00 0.00\nH\n0.67 0.33 0.58\nH\n0.33 0.67 0.42\nO\n0.67 0.33 0.78\nO\n0.33 0.67 0.22", "composition_energy": 0.319, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02833", "zmatrix": "Rb\nV 1 3.7\nF 2 2.1 1 55\nF 2 2.1 1 55 3 120\nF 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nRb (1a) F[Rb].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nV (1b) F[V](F)(F)(F)(F)F\nF (3c) F[V].[V]", "cif_p1": "data_RbVF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbVF3\n_chemical_formula_sum 'Rb1 V1 F3'\n_cell_volume 78.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n F F2 1 0.0 0.5 0.5 1.0\n F F3 1 0.5 0.0 0.5 1.0\n F F4 1 0.5 0.5 0.0 1.0\n", "composition": "F3RbV", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRb\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nF\n0.00 0.50 0.50\nF\n0.50 0.00 0.50\nF\n0.50 0.50 0.00", "composition_energy": 0.20600000000000002, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02836", "zmatrix": "Ti\nTi 1 6.8\nF 1 2.0 2 55\nF 1 2.0 3 90 2 45\nF 1 2.0 3 90 4 90\nF 1 2.0 5 90 3 -90\nF 1 2.0 6 90 5 90\nF 1 2.0 4 90 3 90", "atoms_params": {}, "local_env": "R-3c\nTi (2b) F[Ti](F)(F)(F)(F)F\nF (6e) F[Ti].[Ti]", "cif_p1": "data_TiF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 5.59\n_cell_angle_alpha 59.97\n_cell_angle_beta 59.97\n_cell_angle_gamma 59.97\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiF3\n_chemical_formula_sum 'Ti2 F6'\n_cell_volume 123.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.5 0.5 0.5 1.0\n Ti Ti7 1 0.0 0.0 0.0 1.0\n F F0 1 0.25 0.75 0.25 1.0\n F F1 1 0.75 0.25 0.25 1.0\n F F2 1 0.75 0.75 0.25 1.0\n F F3 1 0.25 0.75 0.75 1.0\n F F4 1 0.75 0.25 0.75 1.0\n F F5 1 0.25 0.25 0.75 1.0\n", "composition": "F6Ti2", "crystal_llm_rep": "5.6 5.6 5.6\n59 59 59\nTi\n0.50 0.50 0.50\nTi\n0.00 0.00 0.00\nF\n0.25 0.75 0.25\nF\n0.75 0.25 0.25\nF\n0.75 0.75 0.25\nF\n0.25 0.75 0.75\nF\n0.75 0.25 0.75\nF\n0.25 0.25 0.75", "composition_energy": 0.33399999999999996, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-02854", "zmatrix": "Fe\nFe 1 6.7\nFe 1 2.8 2 25\nFe 2 2.8 3 41 1 0\nAs 3 2.3 4 54 1 -37\nAs 4 2.3 3 54 2 37\nAs 4 2.4 2 56 5 46\nAs 3 2.4 1 56 6 -46", "atoms_params": {}, "local_env": "Pnma\nAs (4c) [As]1[Fe]2[Fe][Fe@@]34[Fe]1[As][Fe]([As]23)[Fe]4\nFe (4c) [Fe]1[As][Fe]234([As]1)[As][Fe]1[As]3[Fe][As]2[Fe][As]41", "cif_p1": "data_FeAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 5.4\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAs\n_chemical_formula_sum 'Fe4 As4'\n_cell_volume 107.31\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 1.0 0.8 1.0\n Fe Fe1 1 0.25 0.0 0.2 1.0\n Fe Fe2 1 0.75 0.5 0.7 1.0\n Fe Fe3 1 0.25 0.5 0.3 1.0\n As As4 1 0.75 0.8 0.42 1.0\n As As5 1 0.25 0.2 0.58 1.0\n As As6 1 0.75 0.3 0.08 1.0\n As As7 1 0.25 0.7 0.92 1.0\n", "composition": "As4Fe4", "crystal_llm_rep": "3.3 5.4 6.0\n90 90 90\nFe\n0.75 1.00 0.80\nFe\n0.25 0.00 0.20\nFe\n0.75 0.50 0.70\nFe\n0.25 0.50 0.30\nAs\n0.75 0.80 0.42\nAs\n0.25 0.20 0.58\nAs\n0.75 0.30 0.08\nAs\n0.25 0.70 0.92", "composition_energy": 1.2879999999999998, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-02855", "zmatrix": "La\nLa 1 5.8\nSi 2 3.2 1 28\nSi 3 3.1 1 61 2 0\nSi 1 3.3 4 81 3 84\nSi 2 3.3 3 81 4 -84\nPt 5 2.4 3 31 4 -50\nPt 6 2.4 4 31 3 50", "atoms_params": {}, "local_env": "Cmcm\nPt (2c) [La]12[Si]3[La@]45[Si]672[Pt]283[Si]1[La@@]16[La]47([Si]52)[Si]81\nSi (2c) [La][Si]123([La])[Pt][La@]45[Pt]2[La@]5([Pt]1)[Pt]34\nSi (2c) [La][Si]1[La]2[La@@]34[Pt@]52[Si]1([La])([La])[Si]3[La]45\nLa (2c) [Si]1[Pt]2[Si][Si]3[Si][Pt]1[Si]1[La@@]43[Si]2[Pt]2[Si][Pt]1[Si][Si]4[Si]2", "cif_p1": "data_LaSi2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.37\n_cell_length_c 8.75\n_cell_angle_alpha 104.47\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSi2Pt\n_chemical_formula_sum 'La2 Si4 Pt2'\n_cell_volume 158.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.25 0.89 0.79 1.0\n La La5 1 0.75 0.11 0.21 1.0\n Si Si0 1 0.25 0.25 0.5 1.0\n Si Si1 1 0.75 0.75 0.5 1.0\n Si Si2 1 0.75 0.46 0.93 1.0\n Si Si3 1 0.25 0.54 0.07 1.0\n Pt Pt6 1 0.75 0.32 0.64 1.0\n Pt Pt7 1 0.25 0.68 0.36 1.0\n", "composition": "La2Pt2Si4", "crystal_llm_rep": "4.3 4.4 8.7\n104 90 90\nLa\n0.25 0.89 0.79\nLa\n0.75 0.11 0.21\nSi\n0.25 0.25 0.50\nSi\n0.75 0.75 0.50\nSi\n0.75 0.46 0.93\nSi\n0.25 0.54 0.07\nPt\n0.75 0.32 0.64\nPt\n0.25 0.68 0.36", "composition_energy": 0.7355145631067961, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02865", "zmatrix": "Lu\nLu 1 4.3\nLu 2 4.3 1 161\nLu 2 3.5 3 55 1 49\nLu 2 3.7 4 98 3 -94\nLu 4 3.3 2 62 1 -7\nSb 6 3.1 5 30 2 -113\nSb 5 3.1 4 30 3 -37\nMo 6 2.9 4 55 2 69", "atoms_params": {}, "local_env": "P-62m\nMo (1b) [Lu]1234[Lu]567[Lu]891[Lu]12[Lu]2%10%11[Mo]%12468[Lu]41%10[Lu]35[Lu]%11%124[Lu]792\nSb (2c) [Lu]1[Lu]234[Lu][Lu]561[Sb]4[Lu]([Lu]2)([Lu]3)([Lu]5)[Lu]6\nLu (3f) [Lu]1[Sb]2[Lu][Sb]1[Lu]1342[Mo]256[Lu]783([Mo]31([Lu]427([Lu]5)[Lu]3)[Lu]8)[Lu]6\nLu (3g) [Lu]1[Sb]2[Lu]3[Lu]4[Sb]1[Lu]1562[Mo]234[Lu@@]36[Sb]5[Lu][Sb]1[Lu]23", "cif_p1": "data_Lu6Sb2Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.99\n_cell_length_b 7.99\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu6Sb2Mo\n_chemical_formula_sum 'Lu6 Sb2 Mo1'\n_cell_volume 237.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu3 1 0.61 0.0 0.5 1.0\n Lu Lu4 1 0.39 0.39 0.5 1.0\n Lu Lu5 1 0.0 0.61 0.5 1.0\n Lu Lu6 1 0.0 0.24 0.0 1.0\n Lu Lu7 1 0.76 0.76 0.0 1.0\n Lu Lu8 1 0.24 0.0 0.0 1.0\n Sb Sb1 1 0.67 0.33 0.0 1.0\n Sb Sb2 1 0.33 0.67 0.0 1.0\n Mo Mo0 1 0.0 0.0 0.5 1.0\n", "composition": "Lu6MoSb2", "crystal_llm_rep": "8.0 8.0 4.3\n90 90 119\nLu\n0.61 0.00 0.50\nLu\n0.39 0.39 0.50\nLu\n0.00 0.61 0.50\nLu\n0.00 0.24 0.00\nLu\n0.76 0.76 0.00\nLu\n0.24 0.00 0.00\nSb\n0.67 0.33 0.00\nSb\n0.33 0.67 0.00\nMo\n0.00 0.00 0.50", "composition_energy": 1.2000000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02871", "zmatrix": "Ca\nCa 1 5.5\nCa 1 4.0 2 48\nCa 2 4.0 3 85 1 180\nZr 1 3.3 3 55 2 -145\nZr 3 3.3 5 74 1 -179\nZr 3 3.3 4 37 2 -99\nZr 1 3.3 3 55 2 -49\nO 8 2.1 3 43 1 -56\nO 2 2.7 9 66 3 75\nO 6 2.1 5 17 3 83\nO 2 2.4 4 42 7 124\nO 7 2.1 2 34 4 -56\nO 7 2.1 8 17 3 -83\nO 2 2.7 12 72 10 -56\nO 5 2.1 3 43 1 56\nO 7 2.1 6 18 3 -70\nO 8 2.1 2 40 14 103\nO 3 2.3 10 53 13 -94\nO 2 2.5 10 69 15 75", "atoms_params": {}, "local_env": "Pnma\nZr (4b) [O][Zr]([O])([O])([O])([O])[O]\nCa (4c) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nO (4c) [Zr]1O[Zr][Ca]1.[Ca]\nO (8d) [Ca][Zr]1O[Zr][Ca]1.[Ca]", "cif_p1": "data_CaZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.83\n_cell_length_c 8.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZrO3\n_chemical_formula_sum 'Ca4 Zr4 O12'\n_cell_volume 266.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca12 1 0.01 0.95 0.25 1.0\n Ca Ca13 1 0.51 0.55 0.75 1.0\n Ca Ca14 1 0.49 0.45 0.25 1.0\n Ca Ca15 1 0.99 0.05 0.75 1.0\n Zr Zr16 1 0.0 0.5 0.0 1.0\n Zr Zr17 1 0.5 0.0 0.0 1.0\n Zr Zr18 1 0.5 0.0 0.5 1.0\n Zr Zr19 1 0.0 0.5 0.5 1.0\n O O0 1 0.3 0.7 0.44 1.0\n O O1 1 0.8 0.8 0.56 1.0\n O O2 1 0.2 0.2 0.06 1.0\n O O3 1 0.7 0.3 0.94 1.0\n O O4 1 0.7 0.3 0.56 1.0\n O O5 1 0.2 0.2 0.44 1.0\n O O6 1 0.8 0.8 0.94 1.0\n O O7 1 0.3 0.7 0.06 1.0\n O O8 1 0.61 0.04 0.25 1.0\n O O9 1 0.11 0.46 0.75 1.0\n O O10 1 0.89 0.54 0.25 1.0\n O O11 1 0.39 0.96 0.75 1.0\n", "composition": "Ca4O12Zr4", "crystal_llm_rep": "5.6 5.8 8.1\n90 90 90\nCa\n0.01 0.95 0.25\nCa\n0.51 0.55 0.75\nCa\n0.49 0.45 0.25\nCa\n0.99 0.05 0.75\nZr\n0.00 0.50 0.00\nZr\n0.50 0.00 0.00\nZr\n0.50 0.00 0.50\nZr\n0.00 0.50 0.50\nO\n0.30 0.70 0.44\nO\n0.80 0.80 0.56\nO\n0.20 0.20 0.06\nO\n0.70 0.30 0.94\nO\n0.70 0.30 0.56\nO\n0.20 0.20 0.44\nO\n0.80 0.80 0.94\nO\n0.30 0.70 0.06\nO\n0.61 0.04 0.25\nO\n0.11 0.46 0.75\nO\n0.89 0.54 0.25\nO\n0.39 0.96 0.75", "composition_energy": 1.9480000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02874", "zmatrix": "Mn\nMn 1 2.7\nMn 1 2.7 2 60\nAl 1 2.7 2 60 3 -71\nC 1 1.9 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [Mn@]123[Mn@]45[Mn@@]63[Mn]378[Mn@@]92[Mn@]21[Mn@@]14[Mn]4%105[Mn]567[Al]6784[Mn]421[Mn]396[Mn]%10574\nC (1b) [C@@]123[Mn]456[Mn]781[Mn]124[Mn@@]26[Mn]357[Mn@@]812\nMn (3c) [C][Mn][C]", "cif_p1": "data_Mn3AlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3AlC\n_chemical_formula_sum 'Mn3 Al1 C1'\n_cell_volume 55.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn2 1 0.0 0.5 0.5 1.0\n Mn Mn3 1 0.5 0.5 0.0 1.0\n Mn Mn4 1 0.5 0.0 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", "composition": "CAlMn3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nAl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", "composition_energy": 0.649, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02876", "zmatrix": "Dy\nDy 1 3.5\nCo 2 3.1 1 124\nCo 1 3.1 2 56 3 0\nC 4 1.8 1 54 2 -61\nC 3 1.8 2 54 4 -119", "atoms_params": {}, "local_env": "P4_2/mmc\nCo (2b) [C][Co][C]\nC (2c) [Dy]C1([Dy])[Co]2[Dy][Co]1[Dy]2\nDy (2e) [Co]C(=[Co])[Dy](C(=[Co])[Co])(C(=[Co])[Co])C(=[Co])[Co]", "cif_p1": "data_DyCoC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCoC\n_chemical_formula_sum 'Dy2 Co2 C2'\n_cell_volume 90.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.75 1.0\n Dy Dy5 1 0.0 0.0 0.25 1.0\n Co Co2 1 0.5 0.5 0.0 1.0\n Co Co3 1 0.5 0.5 0.5 1.0\n C C0 1 0.5 0.0 0.5 1.0\n C C1 1 0.0 0.5 0.0 1.0\n", "composition": "C2Co2Dy2", "crystal_llm_rep": "3.6 3.6 6.9\n90 90 90\nDy\n0.00 0.00 0.75\nDy\n0.00 0.00 0.25\nCo\n0.50 0.50 0.00\nCo\n0.50 0.50 0.50\nC\n0.50 0.00 0.50\nC\n0.00 0.50 0.00", "composition_energy": 0.252, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02883", "zmatrix": "Tb\nTb 1 5.1\nTb 1 3.8 2 50\nTb 2 3.8 3 83 1 180\nFe 3 3.1 4 37 2 102\nFe 1 3.1 3 55 2 51\nFe 2 3.4 6 69 5 112\nFe 4 3.2 2 64 5 83\nO 5 2.1 2 32 4 57\nO 5 2.0 6 18 3 84\nO 2 2.5 9 118 4 -51\nO 3 2.3 1 41 6 -150\nO 6 2.0 3 45 1 56\nO 2 2.5 13 67 9 -78\nO 3 2.5 12 74 10 -58\nO 8 2.1 2 32 4 -57\nO 6 2.0 7 19 2 -29\nO 5 2.0 3 48 10 -127\nO 2 2.3 11 71 14 76\nO 3 2.3 14 52 9 95", "atoms_params": {}, "local_env": "Pnma\nFe (4b) [O][Fe]([O])([O])([O])([O])[O]\nTb (4c) [O][Tb]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Tb][Tb]1[Fe]O[Fe]1\nO (8d) [Fe]1O[Fe]2[Tb]1[Tb][Tb]2", "cif_p1": "data_TbFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.35\n_cell_length_b 5.67\n_cell_length_c 7.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbFeO3\n_chemical_formula_sum 'Tb4 Fe4 O12'\n_cell_volume 234.57\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb16 1 0.02 0.93 0.75 1.0\n Tb Tb17 1 0.52 0.57 0.25 1.0\n Tb Tb18 1 0.48 0.43 0.75 1.0\n Tb Tb19 1 0.98 0.07 0.25 1.0\n Fe Fe12 1 0.5 0.0 0.5 1.0\n Fe Fe13 1 0.0 0.5 0.5 1.0\n Fe Fe14 1 0.0 0.5 0.0 1.0\n Fe Fe15 1 0.5 0.0 0.0 1.0\n O O0 1 0.69 0.31 0.44 1.0\n O O1 1 0.19 0.19 0.56 1.0\n O O2 1 0.81 0.81 0.06 1.0\n O O3 1 0.31 0.69 0.94 1.0\n O O4 1 0.31 0.69 0.56 1.0\n O O5 1 0.81 0.81 0.44 1.0\n O O6 1 0.19 0.19 0.94 1.0\n O O7 1 0.69 0.31 0.06 1.0\n O O8 1 0.11 0.46 0.25 1.0\n O O9 1 0.61 0.04 0.75 1.0\n O O10 1 0.39 0.96 0.25 1.0\n O O11 1 0.89 0.54 0.75 1.0\n", "composition": "Fe4O12Tb4", "crystal_llm_rep": "5.4 5.7 7.7\n90 90 90\nTb\n0.02 0.93 0.75\nTb\n0.52 0.57 0.25\nTb\n0.48 0.43 0.75\nTb\n0.98 0.07 0.25\nFe\n0.50 0.00 0.50\nFe\n0.00 0.50 0.50\nFe\n0.00 0.50 0.00\nFe\n0.50 0.00 0.00\nO\n0.69 0.31 0.44\nO\n0.19 0.19 0.56\nO\n0.81 0.81 0.06\nO\n0.31 0.69 0.94\nO\n0.31 0.69 0.56\nO\n0.81 0.81 0.44\nO\n0.19 0.19 0.94\nO\n0.69 0.31 0.06\nO\n0.11 0.46 0.25\nO\n0.61 0.04 0.75\nO\n0.39 0.96 0.25\nO\n0.89 0.54 0.75", "composition_energy": 0.8000000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02885", "zmatrix": "Dy\nDy 1 5.1\nDy 1 3.7 2 50\nDy 2 3.7 3 83 1 180\nFe 3 3.1 4 37 2 102\nFe 1 3.1 3 55 2 51\nFe 2 3.4 6 69 5 112\nFe 4 3.2 2 64 5 83\nO 6 2.0 3 45 1 56\nO 2 2.5 9 67 3 -78\nO 3 2.5 5 88 6 86\nO 8 2.1 2 32 4 -57\nO 5 2.1 2 32 4 57\nO 5 2.0 6 18 3 83\nO 2 2.5 12 74 10 58\nO 3 2.3 1 41 11 -65\nO 6 2.0 7 19 2 -29\nO 5 2.0 3 48 11 -64\nO 3 2.2 10 51 13 96\nO 2 2.3 10 72 15 -76", "atoms_params": {}, "local_env": "Pnma\nFe (4a) [O][Fe]([O])([O])([O])([O])[O]\nO (4c) [Dy][Dy]1[Fe]O[Fe]1\nDy (4c) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nO (8d) [Fe]1O[Fe]2[Dy]1[Dy][Dy]2", "cif_p1": "data_DyFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34\n_cell_length_b 5.65\n_cell_length_c 7.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyFeO3\n_chemical_formula_sum 'Dy4 Fe4 O12'\n_cell_volume 232.94\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy16 1 0.02 0.93 0.75 1.0\n Dy Dy17 1 0.52 0.57 0.25 1.0\n Dy Dy18 1 0.48 0.43 0.75 1.0\n Dy Dy19 1 0.98 0.07 0.25 1.0\n Fe Fe12 1 0.5 0.0 0.5 1.0\n Fe Fe13 1 0.0 0.5 0.5 1.0\n Fe Fe14 1 0.0 0.5 0.0 1.0\n Fe Fe15 1 0.5 0.0 0.0 1.0\n O O0 1 0.31 0.69 0.56 1.0\n O O1 1 0.81 0.81 0.44 1.0\n O O2 1 0.19 0.19 0.94 1.0\n O O3 1 0.69 0.31 0.06 1.0\n O O4 1 0.69 0.31 0.44 1.0\n O O5 1 0.19 0.19 0.56 1.0\n O O6 1 0.81 0.81 0.06 1.0\n O O7 1 0.31 0.69 0.94 1.0\n O O8 1 0.12 0.46 0.25 1.0\n O O9 1 0.62 0.04 0.75 1.0\n O O10 1 0.88 0.54 0.75 1.0\n O O11 1 0.38 0.96 0.25 1.0\n", "composition": "Dy4Fe4O12", "crystal_llm_rep": "5.3 5.7 7.7\n90 90 90\nDy\n0.02 0.93 0.75\nDy\n0.52 0.57 0.25\nDy\n0.48 0.43 0.75\nDy\n0.98 0.07 0.25\nFe\n0.50 0.00 0.50\nFe\n0.00 0.50 0.50\nFe\n0.00 0.50 0.00\nFe\n0.50 0.00 0.00\nO\n0.31 0.69 0.56\nO\n0.81 0.81 0.44\nO\n0.19 0.19 0.94\nO\n0.69 0.31 0.06\nO\n0.69 0.31 0.44\nO\n0.19 0.19 0.56\nO\n0.81 0.81 0.06\nO\n0.31 0.69 0.94\nO\n0.12 0.46 0.25\nO\n0.62 0.04 0.75\nO\n0.88 0.54 0.75\nO\n0.38 0.96 0.25", "composition_energy": 0.8000000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02896", "zmatrix": "Sr\nSr 1 3.9\nSr 2 3.9 1 60\nSr 3 3.7 1 110 2 129\nSr 4 3.9 3 110 1 46\nSr 1 3.7 5 24 4 -77\nW 6 3.4 2 26 1 -146\nW 3 3.4 5 26 4 146\nN 7 1.9 1 50 6 -65\nN 7 1.9 2 50 9 -117\nN 7 1.9 3 50 4 11\nN 8 1.9 4 50 3 65\nN 8 1.9 5 50 12 117\nN 8 1.9 6 50 1 -11", "atoms_params": {}, "local_env": "P6_3/m\nW (2c) [N][W](=[N])[N]\nN (6h) N#[W]\nSr (6h) [N][Sr][N].[N].[N].[N]", "cif_p1": "data_Sr3WN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.98\n_cell_length_b 7.98\n_cell_length_c 5.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3WN3\n_chemical_formula_sum 'Sr6 W2 N6'\n_cell_volume 297.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.9 0.65 0.25 1.0\n Sr Sr1 1 0.75 0.1 0.25 1.0\n Sr Sr2 1 0.35 0.25 0.25 1.0\n Sr Sr3 1 0.1 0.35 0.75 1.0\n Sr Sr4 1 0.25 0.9 0.75 1.0\n Sr Sr5 1 0.65 0.75 0.75 1.0\n W W6 1 0.67 0.33 0.75 1.0\n W W7 1 0.33 0.67 0.25 1.0\n N N8 1 0.88 0.58 0.75 1.0\n N N9 1 0.7 0.12 0.75 1.0\n N N10 1 0.42 0.3 0.75 1.0\n N N11 1 0.12 0.42 0.25 1.0\n N N12 1 0.3 0.88 0.25 1.0\n N N13 1 0.58 0.7 0.25 1.0\n", "composition": "N6Sr6W2", "crystal_llm_rep": "8.0 8.0 5.4\n90 90 119\nSr\n0.90 0.65 0.25\nSr\n0.75 0.10 0.25\nSr\n0.35 0.25 0.25\nSr\n0.10 0.35 0.75\nSr\n0.25 0.90 0.75\nSr\n0.65 0.75 0.75\nW\n0.67 0.33 0.75\nW\n0.33 0.67 0.25\nN\n0.88 0.58 0.75\nN\n0.70 0.12 0.75\nN\n0.42 0.30 0.75\nN\n0.12 0.42 0.25\nN\n0.30 0.88 0.25\nN\n0.58 0.70 0.25", "composition_energy": 1.9579999999999993, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02909", "zmatrix": "Sr\nSr 1 5.6\nH 2 2.9 1 109\nH 1 2.9 2 47 3 51\nCl 1 3.1 4 91 2 -106\nCl 4 2.9 2 47 1 40\nO 4 1.0 1 56 6 180\nO 3 1.0 2 56 6 -43", "atoms_params": {}, "local_env": "P6_3mc\nH (2a) [OH]\nO (2a) [OH]\nCl (2b) [H].[H].[H].Cl[Sr][Sr][Sr].[Sr]\nSr (2b) [O][Sr][O].[O].[Cl].[Cl].[Cl].[Cl]", "cif_p1": "data_SrHClO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 10.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHClO\n_chemical_formula_sum 'Sr2 H2 Cl2 O2'\n_cell_volume 152.71\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.67 0.33 0.2 1.0\n Sr Sr7 1 0.33 0.67 0.7 1.0\n H H0 1 0.0 0.0 0.86 1.0\n H H1 1 0.0 0.0 0.36 1.0\n Cl Cl4 1 0.33 0.67 0.01 1.0\n Cl Cl5 1 0.67 0.33 0.51 1.0\n O O2 1 0.0 0.0 0.26 1.0\n O O3 1 0.0 0.0 0.76 1.0\n", "composition": "Cl2H2O2Sr2", "crystal_llm_rep": "4.2 4.2 10.1\n90 90 120\nSr\n0.67 0.33 0.20\nSr\n0.33 0.67 0.70\nH\n0.00 0.00 0.86\nH\n0.00 0.00 0.36\nCl\n0.33 0.67 0.01\nCl\n0.67 0.33 0.51\nO\n0.00 0.00 0.26\nO\n0.00 0.00 0.76", "composition_energy": 1.1320000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02912", "zmatrix": "Th\nTh 1 5.0\nAs 2 3.1 1 108\nAs 3 2.9 2 61 1 -100\nSe 2 3.1 1 37 3 -30\nSe 1 3.1 2 37 5 -180", "atoms_params": {}, "local_env": "P4/nmm\nAs (2a) [As]1[Th]2[As][Th@]34[Th@@]51[As][Th@]2([As]35)[As]4\nTh (2c) [As][Th]([Se])([Se])([Se])([Se])[As].[As].[As].[Se]\nSe (2c) [Se]1[Th]2[Th]3[Se][Th@]41[Se][Th@]13[Th@]2([Se]4)[Se]1", "cif_p1": "data_ThAsSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThAsSe\n_chemical_formula_sum 'Th2 As2 Se2'\n_cell_volume 146.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.75 0.75 0.73 1.0\n Th Th1 1 0.25 0.25 0.27 1.0\n As As2 1 0.75 0.25 0.0 1.0\n As As3 1 0.25 0.75 0.0 1.0\n Se Se4 1 0.75 0.75 0.37 1.0\n Se Se5 1 0.25 0.25 0.63 1.0\n", "composition": "As2Se2Th2", "crystal_llm_rep": "4.1 4.1 8.5\n90 90 90\nTh\n0.75 0.75 0.73\nTh\n0.25 0.25 0.27\nAs\n0.75 0.25 0.00\nAs\n0.25 0.75 0.00\nSe\n0.75 0.75 0.37\nSe\n0.25 0.25 0.63", "composition_energy": 1.2519999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02913", "zmatrix": "Th\nTh 1 5.2\nBi 2 3.4 1 108\nBi 3 3.2 2 62 1 -100\nTe 1 3.3 2 38 3 29\nTe 2 3.3 1 38 5 180", "atoms_params": {}, "local_env": "P4/nmm\nBi (2a) [Bi]1[Th]2[Bi]3[Th]4[Th]1[Bi]1[Th]2[Bi]4[Bi]31\nTe (2c) [Te]1[Th]2[Th]3[Te][Th]451[Te][Th]2[Th]3([Te]4)[Te]5\nTh (2c) [Te][Th]([Bi]1[Bi][Bi][Bi]1)([Te])([Te])([Te])[Te]", "cif_p1": "data_ThBiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 9.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThBiTe\n_chemical_formula_sum 'Th2 Bi2 Te2'\n_cell_volume 189.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.75 0.75 0.72 1.0\n Th Th1 1 0.25 0.25 0.28 1.0\n Bi Bi2 1 0.75 0.25 0.0 1.0\n Bi Bi3 1 0.25 0.75 0.0 1.0\n Te Te4 1 0.75 0.75 0.37 1.0\n Te Te5 1 0.25 0.25 0.63 1.0\n", "composition": "Bi2Te2Th2", "crystal_llm_rep": "4.5 4.5 9.3\n90 90 90\nTh\n0.75 0.75 0.72\nTh\n0.25 0.25 0.28\nBi\n0.75 0.25 0.00\nBi\n0.25 0.75 0.00\nTe\n0.75 0.75 0.37\nTe\n0.25 0.25 0.63", "composition_energy": 1.8840000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02922", "zmatrix": "Na\nNa 1 11.8\nBi 1 3.3 2 0\nBi 2 3.3 3 0 1 -90\nO 3 2.1 4 60 1 -123\nO 3 2.1 5 97 4 -49\nO 3 2.1 6 97 5 -98\nO 4 2.1 6 51 7 72\nO 4 2.1 8 97 6 -22\nO 4 2.1 8 97 9 98", "atoms_params": {}, "local_env": "R-3\nBi (2c) [O][Bi]([O])[O].[O].[O].[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O]\nO (6f) [Na][Bi]O[Bi].[Na]", "cif_p1": "data_NaBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35\n_cell_length_b 6.35\n_cell_length_c 6.35\n_cell_angle_alpha 53.15\n_cell_angle_beta 53.15\n_cell_angle_gamma 53.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBiO3\n_chemical_formula_sum 'Na2 Bi2 O6'\n_cell_volume 152.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na6 1 0.14 0.14 0.14 1.0\n Na Na7 1 0.86 0.86 0.86 1.0\n Bi Bi8 1 0.34 0.34 0.34 1.0\n Bi Bi9 1 0.66 0.66 0.66 1.0\n O O0 1 0.06 0.7 0.46 1.0\n O O1 1 0.7 0.46 0.06 1.0\n O O2 1 0.46 0.06 0.7 1.0\n O O3 1 0.94 0.3 0.54 1.0\n O O4 1 0.54 0.94 0.3 1.0\n O O5 1 0.3 0.54 0.94 1.0\n", "composition": "Bi2Na2O6", "crystal_llm_rep": "6.4 6.4 6.4\n53 53 53\nNa\n0.14 0.14 0.14\nNa\n0.86 0.86 0.86\nBi\n0.34 0.34 0.34\nBi\n0.66 0.66 0.66\nO\n0.06 0.70 0.46\nO\n0.70 0.46 0.06\nO\n0.46 0.06 0.70\nO\n0.94 0.30 0.54\nO\n0.54 0.94 0.30\nO\n0.30 0.54 0.94", "composition_energy": 1.4560000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02939", "zmatrix": "Tm\nTm 1 5.7\nAg 2 3.7 1 62\nAg 2 3.7 3 86 1 60\nTe 3 2.9 1 33 4 121\nTe 1 3.0 2 21 5 -136\nTe 3 2.9 2 53 6 94\nTe 5 4.1 7 52 3 -128", "atoms_params": {}, "local_env": "P-42_1m\nAg (2a) [Te][Ag]([Te])([Te])[Te]\nTm (2c) [Te][Tm]([Te])([Te])([Te])([Te])[Te]\nTe (4e) [Te]1[Ag]2[Tm][Ag]1[Tm]2.[Tm]", "cif_p1": "data_TmAgTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 7.1\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmAgTe2\n_chemical_formula_sum 'Tm2 Ag2 Te4'\n_cell_volume 234.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.8 0.0 0.5 1.0\n Tm Tm1 1 0.2 0.5 0.0 1.0\n Ag Ag2 1 0.0 0.5 0.5 1.0\n Ag Ag3 1 0.0 0.0 0.0 1.0\n Te Te4 1 0.29 0.2 0.7 1.0\n Te Te5 1 0.71 0.3 0.2 1.0\n Te Te6 1 0.29 0.8 0.3 1.0\n Te Te7 1 0.71 0.7 0.8 1.0\n", "composition": "Ag2Te4Tm2", "crystal_llm_rep": "4.7 7.1 7.1\n90 90 90\nTm\n0.80 0.00 0.50\nTm\n0.20 0.50 0.00\nAg\n0.00 0.50 0.50\nAg\n0.00 0.00 0.00\nTe\n0.29 0.20 0.70\nTe\n0.71 0.30 0.20\nTe\n0.29 0.80 0.30\nTe\n0.71 0.70 0.80", "composition_energy": 1.6760000000000002, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-02954", "zmatrix": "Nd\nGa 1 3.3\nGa 2 2.5 1 68", "atoms_params": {}, "local_env": "P6/mmm\nNd (1a) [Ga]1=[Ga][Ga]2[Nd@@]3([Ga]1[Ga]=[Ga]2)[Ga]1[Ga]=[Ga][Ga]3[Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Nd]45[Nd]673[Ga]2[Nd]234[Ga]1[Nd]62[Nd]7[Nd]53", "cif_p1": "data_NdGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdGa2\n_chemical_formula_sum 'Nd1 Ga2'\n_cell_volume 68.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", "composition": "Ga2Nd", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 119\nNd\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", "composition_energy": 0.84, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-02956", "zmatrix": "Np\nNp 1 5.2\nSe 2 3.0 1 33\nSe 1 3.0 2 33 3 180\nO 2 2.3 3 73 4 -142\nO 2 2.3 5 73 3 77", "atoms_params": {}, "local_env": "P4/nmm\nO (2a) O1[Np@]23O[Np]456[Se][Np@]1(O[Np]([Se]2)([Se]3)(O5)O6)[Se]4\nSe (2c) O1[Np]2O[Np@]34O[Np@]5(O[Np]1[Se][Np@@]([Se]2)([Se]4)[Se]5)[Se]3\nNp (2c) [O][Np]([Se])([Se])([O])([O])[O].[Se].[Se].[Se]", "cif_p1": "data_NpSeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 6.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpSeO\n_chemical_formula_sum 'Np2 Se2 O2'\n_cell_volume 105.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np0 1 0.75 0.75 0.82 1.0\n Np Np1 1 0.25 0.25 0.18 1.0\n Se Se2 1 0.75 0.75 0.37 1.0\n Se Se3 1 0.25 0.25 0.63 1.0\n O O4 1 0.75 0.25 0.0 1.0\n O O5 1 0.25 0.75 0.0 1.0\n", "composition": "Np2O2Se2", "crystal_llm_rep": "3.9 3.9 7.0\n90 90 90\nNp\n0.75 0.75 0.82\nNp\n0.25 0.25 0.18\nSe\n0.75 0.75 0.37\nSe\n0.25 0.25 0.63\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", "composition_energy": 0.74, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02958", "zmatrix": "Li\nLi 1 4.8\nLi 2 2.5 1 74\nLi 1 2.5 3 77 2 180\nLi 1 2.4 3 8 4 -90\nLi 5 5.2 1 82 3 0\nLi 6 2.5 4 58 5 -118\nLi 4 2.4 5 55 3 0\nLi 3 2.4 2 77 5 -106\nLi 1 2.4 4 77 5 -106\nLi 4 2.4 10 55 7 26\nLi 9 2.5 7 42 8 -53\nFe 5 2.6 6 0 9 -90\nFe 8 2.6 5 75 4 86\nN 13 1.8 4 0 5 -117\nN 13 1.8 9 53 6 -40\nN 3 2.0 12 44 9 76\nN 14 1.8 3 0 8 117\nN 13 1.8 2 0 5 -117\nN 13 1.8 10 53 6 -40\nN 1 2.0 10 56 20 -96\nN 1 2.0 5 56 19 96", "atoms_params": {}, "local_env": "P4_2/nmc\nFe (2a) [N][Fe]([N])([N])[N]\nLi (4d) [Li]N([Li])[Li].[Li][N][Li].[Li][N].[Li][N]\nLi (8f) [Li]N([Li])[Li].[Li]N([Li])[Li].[Li][N].[N]\nN (8g) [Li][N]([Fe])([Li])[Li].[Li].[Li].[Li]", "cif_p1": "data_Li6FeN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48\n_cell_length_b 6.48\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6FeN4\n_chemical_formula_sum 'Li12 Fe2 N8'\n_cell_volume 205.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.61 1.0\n Li Li1 1 0.0 0.5 0.89 1.0\n Li Li2 1 0.0 0.5 0.39 1.0\n Li Li3 1 0.5 0.0 0.11 1.0\n Li Li4 1 0.22 0.22 0.5 1.0\n Li Li5 1 0.78 0.78 0.5 1.0\n Li Li6 1 0.72 0.72 0.0 1.0\n Li Li7 1 0.28 0.28 0.0 1.0\n Li Li8 1 0.22 0.78 0.5 1.0\n Li Li9 1 0.78 0.22 0.5 1.0\n Li Li10 1 0.72 0.28 0.0 1.0\n Li Li11 1 0.28 0.72 0.0 1.0\n Fe Fe12 1 0.5 0.5 0.5 1.0\n Fe Fe13 1 0.0 0.0 0.0 1.0\n N N14 1 0.5 0.27 0.31 1.0\n N N15 1 0.5 0.73 0.31 1.0\n N N16 1 0.0 0.77 0.19 1.0\n N N17 1 0.0 0.23 0.19 1.0\n N N18 1 0.27 0.5 0.69 1.0\n N N19 1 0.73 0.5 0.69 1.0\n N N20 1 0.77 0.0 0.81 1.0\n N N21 1 0.23 0.0 0.81 1.0\n", "composition": "Fe2Li12N8", "crystal_llm_rep": "6.5 6.5 4.9\n90 90 90\nLi\n0.50 0.00 0.61\nLi\n0.00 0.50 0.89\nLi\n0.00 0.50 0.39\nLi\n0.50 0.00 0.11\nLi\n0.22 0.22 0.50\nLi\n0.78 0.78 0.50\nLi\n0.72 0.72 0.00\nLi\n0.28 0.28 0.00\nLi\n0.22 0.78 0.50\nLi\n0.78 0.22 0.50\nLi\n0.72 0.28 0.00\nLi\n0.28 0.72 0.00\nFe\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nN\n0.50 0.27 0.31\nN\n0.50 0.73 0.31\nN\n0.00 0.77 0.19\nN\n0.00 0.23 0.19\nN\n0.27 0.50 0.69\nN\n0.73 0.50 0.69\nN\n0.77 0.00 0.81\nN\n0.23 0.00 0.81", "composition_energy": 0.8779999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02970", "zmatrix": "Sr\nSr 1 3.8\nSr 2 3.8 1 60\nSr 3 3.7 1 110 2 128\nSr 4 3.8 3 109 1 46\nSr 1 3.7 5 24 4 -76\nRe 6 3.3 1 60 2 17\nRe 3 3.3 4 60 5 -17\nN 7 1.8 1 52 6 -68\nN 7 1.8 2 52 9 -118\nN 7 1.8 4 6 3 -78\nN 8 1.8 4 52 3 68\nN 8 1.8 5 52 12 118\nN 8 1.8 1 6 6 78", "atoms_params": {}, "local_env": "P6_3/m\nRe (2c) [N][Re](=[N])[N]\nN (6h) N#[Re]\nSr (6h) [N][Sr][N].[N].[N].[N]", "cif_p1": "data_Sr3ReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.83\n_cell_length_b 7.83\n_cell_length_c 5.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3ReN3\n_chemical_formula_sum 'Sr6 Re2 N6'\n_cell_volume 288.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.9 0.64 0.25 1.0\n Sr Sr1 1 0.74 0.1 0.25 1.0\n Sr Sr2 1 0.36 0.26 0.25 1.0\n Sr Sr3 1 0.1 0.36 0.75 1.0\n Sr Sr4 1 0.26 0.9 0.75 1.0\n Sr Sr5 1 0.64 0.74 0.75 1.0\n Re Re6 1 0.67 0.33 0.75 1.0\n Re Re7 1 0.33 0.67 0.25 1.0\n N N8 1 0.89 0.58 0.75 1.0\n N N9 1 0.69 0.11 0.75 1.0\n N N10 1 0.42 0.31 0.75 1.0\n N N11 1 0.11 0.42 0.25 1.0\n N N12 1 0.31 0.89 0.25 1.0\n N N13 1 0.58 0.69 0.25 1.0\n", "composition": "N6Re2Sr6", "crystal_llm_rep": "7.8 7.8 5.4\n90 90 119\nSr\n0.90 0.64 0.25\nSr\n0.74 0.10 0.25\nSr\n0.36 0.26 0.25\nSr\n0.10 0.36 0.75\nSr\n0.26 0.90 0.75\nSr\n0.64 0.74 0.75\nRe\n0.67 0.33 0.75\nRe\n0.33 0.67 0.25\nN\n0.89 0.58 0.75\nN\n0.69 0.11 0.75\nN\n0.42 0.31 0.75\nN\n0.11 0.42 0.25\nN\n0.31 0.89 0.25\nN\n0.58 0.69 0.25", "composition_energy": 1.9559999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02977", "zmatrix": "Cr\nNi 1 4.9\nNi 2 2.5 1 0", "atoms_params": {}, "local_env": "Immm\nCr (1a) [Ni]1234[Cr]567[Ni@]83[Ni@]39[Ni@@]%102[Ni]2%111[Cr]1%1245[Cr]43%10[Ni@]3%11[Ni@@]62[Ni@@]27[Ni]891[Ni]%12432\nNi (2i) [Ni@@]123[Ni@@]45[Cr]671[Ni@]18[Ni]9%105[Cr@]54[Cr]4%112[Ni]2%123[Ni@]61[Cr@]1%12[Ni]35%11[Ni]7942[Cr]8%1013", "cif_p1": "data_CrNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 146.52\n_cell_angle_beta 131.14\n_cell_angle_gamma 60.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrNi2\n_chemical_formula_sum 'Cr1 Ni2'\n_cell_volume 32.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.67 0.67 0.0 1.0\n Ni Ni2 1 0.33 0.33 0.0 1.0\n", "composition": "CrNi2", "crystal_llm_rep": "4.3 4.3 4.3\n146 131 60\nCr\n0.00 0.00 0.00\nNi\n0.67 0.67 0.00\nNi\n0.33 0.33 0.00", "composition_energy": 0.045, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-02986", "zmatrix": "Mn\nMn 1 2.7\nMn 2 2.7 1 60\nGa 3 2.7 2 60 1 180\nN 3 1.9 2 45 1 55", "atoms_params": {}, "local_env": "Pm-3m\nGa (1a) [Ga]12[Mn]345[Mn@@]67[Mn@@]84[Mn@@]49[Mn]%10%112[Mn]2%121[Mn@]5([Mn@]13[Mn@@]%10%12[Mn@]891)[Mn@]62[Mn@]74%11\nN (1b) [Mn]12[Mn]3[Mn@@]41[N@@]13[Mn@]32[Mn]4[Mn]13\nMn (3c) [N][Mn][N]", "cif_p1": "data_Mn3GaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.03\n_cell_angle_beta 89.99\n_cell_angle_gamma 90.07\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3GaN\n_chemical_formula_sum 'Mn3 Ga1 N1'\n_cell_volume 54.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.0 1.0\n Mn Mn1 1 0.5 1.0 0.5 1.0\n Mn Mn2 1 0.0 0.5 0.5 1.0\n Ga Ga3 1 0.0 1.0 1.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", "composition": "GaMn3N", "crystal_llm_rep": "3.8 3.8 3.8\n90 89 90\nMn\n0.50 0.50 0.00\nMn\n0.50 1.00 0.50\nMn\n0.00 0.50 0.50\nGa\n0.00 1.00 1.00\nN\n0.50 0.50 0.50", "composition_energy": 0.5229999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02988", "zmatrix": "Fe\nH 1 3.2\nH 2 2.0 1 60\nO 2 1.0 3 106 1 143\nO 3 1.0 1 44 2 -123", "atoms_params": {}, "local_env": "P-3m1\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nH (2d) [OH]\nO (2d) [OH]", "cif_p1": "data_Fe(HO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(HO)2\n_chemical_formula_sum 'Fe1 H2 O2'\n_cell_volume 43.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n H H1 1 0.33 0.67 0.56 1.0\n H H2 1 0.67 0.33 0.44 1.0\n O O3 1 0.33 0.67 0.77 1.0\n O O4 1 0.67 0.33 0.23 1.0\n", "composition": "FeH2O2", "crystal_llm_rep": "3.3 3.3 4.6\n89 90 120\nFe\n0.00 0.00 0.00\nH\n0.33 0.67 0.56\nH\n0.67 0.33 0.44\nO\n0.33 0.67 0.77\nO\n0.67 0.33 0.23", "composition_energy": 0.22099999999999997, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-02995", "zmatrix": "Tm\nRh 1 2.9", "atoms_params": {}, "local_env": "Pm-3m\nRh (1a) [Rh@@]123[Tm]4567[Tm]89%101[Tm]1%11%122[Tm]2%1334[Rh@]35[Tm]45%14%15[Rh@@]68[Tm]68%14([Rh]79124)[Rh@@]%10%11[Tm]126[Rh@@]%12%13[Tm]351[Rh@@]%1582\nTm (1b) [Rh]12[Tm@]34[Rh]5[Tm@]61[Rh@]17[Tm@@]85[Rh@]53[Tm]39%101[Rh@]14[Tm@@]42[Rh@]63[Tm@@]27[Rh@]94[Tm@@]51[Rh@@]8%102", "cif_p1": "data_TmRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmRh\n_chemical_formula_sum 'Tm1 Rh1'\n_cell_volume 38.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n", "composition": "RhTm", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nTm\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00", "composition_energy": 0.059, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-02997", "zmatrix": "Hf\nHf 1 3.3\nV 1 3.2 2 100\nV 3 2.6 1 66 2 95\nGe 2 2.7 1 55 3 156\nGe 3 2.6 4 60 1 62", "atoms_params": {}, "local_env": "P4/nmm\nV (2a) [Hf]12[Hf]345[V@]67[Ge@]84[V@@]41[Hf]6[Hf]169[V]%10%112[Ge@]23[V]351[V]8%112([Ge@]46%10)[Ge@@]793\nHf (2c) [Ge@@]123[Hf@]45[Hf@]61[Hf@]12[Hf@]34[Ge@]23[V@]47[Ge@@]85[V@]54[Ge@]46[Hf]628[Ge@@]21[V@]54[V]3762\nGe (2c) [Ge]123[V]456[V]781[V]192[V]234[Hf]345[Hf]567[Hf]681[Hf]923[Hf]456", "cif_p1": "data_HfVGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfVGe\n_chemical_formula_sum 'Hf2 V2 Ge2'\n_cell_volume 99.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.75 0.75 0.36 1.0\n Hf Hf1 1 0.25 0.25 0.64 1.0\n V V2 1 0.75 0.25 0.0 1.0\n V V3 1 0.25 0.75 0.0 1.0\n Ge Ge4 1 0.75 0.75 0.75 1.0\n Ge Ge5 1 0.25 0.25 0.25 1.0\n", "composition": "Ge2Hf2V2", "crystal_llm_rep": "3.7 3.7 7.3\n90 90 90\nHf\n0.75 0.75 0.36\nHf\n0.25 0.25 0.64\nV\n0.75 0.25 0.00\nV\n0.25 0.75 0.00\nGe\n0.75 0.75 0.75\nGe\n0.25 0.25 0.25", "composition_energy": 0.9339999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-02998", "zmatrix": "K\nK 1 5.1\nK 2 6.1 1 112\nK 3 5.1 1 38 2 180\nK 4 3.9 3 81 2 -99\nK 2 3.8 3 38 5 16\nK 2 3.9 1 81 6 131\nK 4 3.8 1 38 7 -16\nZn 6 3.4 1 22 4 -50\nZn 1 3.3 2 42 7 -49\nZn 8 3.4 3 22 2 50\nZn 3 3.3 4 42 5 49\nH 9 1.7 1 67 6 118\nH 10 1.7 8 13 7 31\nH 11 1.7 6 51 2 67\nH 12 1.7 3 68 4 62\nH 11 1.7 15 109 3 -54\nH 12 1.7 16 109 6 3\nH 9 1.7 13 109 8 -54\nH 10 1.7 14 109 1 55\nH 9 1.7 13 110 19 121\nH 10 1.7 14 110 20 121\nH 11 1.7 15 110 17 121\nH 12 1.7 16 110 18 121\nH 6 2.9 3 49 15 -98\nH 9 1.7 13 108 19 -117\nH 8 2.9 1 49 19 98\nH 11 1.7 15 108 17 -117", "atoms_params": {}, "local_env": "Pnma\nK (4c) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[K]\nK (4c) [H].[H].[H].[H].[H].[H].[H].[H].[KH]\nZn (4c) [ZnH4]\nH (4c) [ZnH]\nH (4c) [ZnH]\nH (8d) [ZnH]", "cif_p1": "data_K2ZnH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 7.8\n_cell_length_c 10.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2ZnH4\n_chemical_formula_sum 'K8 Zn4 H16'\n_cell_volume 470.67\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.34 0.91 1.0\n K K1 1 0.75 0.84 0.59 1.0\n K K2 1 0.25 0.66 0.09 1.0\n K K3 1 0.25 0.16 0.41 1.0\n K K4 1 0.75 0.01 0.19 1.0\n K K5 1 0.75 0.51 0.31 1.0\n K K6 1 0.25 0.99 0.81 1.0\n K K7 1 0.25 0.49 0.69 1.0\n Zn Zn8 1 0.75 0.26 0.58 1.0\n Zn Zn9 1 0.75 0.76 0.92 1.0\n Zn Zn10 1 0.25 0.74 0.42 1.0\n Zn Zn11 1 0.25 0.24 0.08 1.0\n H H12 1 0.98 0.19 0.65 1.0\n H H13 1 0.52 0.69 0.85 1.0\n H H14 1 0.48 0.81 0.35 1.0\n H H15 1 0.02 0.31 0.15 1.0\n H H16 1 0.02 0.81 0.35 1.0\n H H17 1 0.48 0.31 0.15 1.0\n H H18 1 0.52 0.19 0.65 1.0\n H H19 1 0.98 0.69 0.85 1.0\n H H20 1 0.75 0.48 0.59 1.0\n H H21 1 0.75 0.98 0.91 1.0\n H H22 1 0.25 0.52 0.41 1.0\n H H23 1 0.25 0.02 0.09 1.0\n H H24 1 0.75 0.69 0.07 1.0\n H H25 1 0.75 0.19 0.43 1.0\n H H26 1 0.25 0.31 0.93 1.0\n H H27 1 0.25 0.81 0.57 1.0\n", "composition": "H16K8Zn4", "crystal_llm_rep": "5.9 7.8 10.3\n90 90 90\nK\n0.75 0.34 0.91\nK\n0.75 0.84 0.59\nK\n0.25 0.66 0.09\nK\n0.25 0.16 0.41\nK\n0.75 0.01 0.19\nK\n0.75 0.51 0.31\nK\n0.25 0.99 0.81\nK\n0.25 0.49 0.69\nZn\n0.75 0.26 0.58\nZn\n0.75 0.76 0.92\nZn\n0.25 0.74 0.42\nZn\n0.25 0.24 0.08\nH\n0.98 0.19 0.65\nH\n0.52 0.69 0.85\nH\n0.48 0.81 0.35\nH\n0.02 0.31 0.15\nH\n0.02 0.81 0.35\nH\n0.48 0.31 0.15\nH\n0.52 0.19 0.65\nH\n0.98 0.69 0.85\nH\n0.75 0.48 0.59\nH\n0.75 0.98 0.91\nH\n0.25 0.52 0.41\nH\n0.25 0.02 0.09\nH\n0.75 0.69 0.07\nH\n0.75 0.19 0.43\nH\n0.25 0.31 0.93\nH\n0.25 0.81 0.57", "composition_energy": 1.4800000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03005", "zmatrix": "Hf\nHf 1 5.0\nGa 2 3.0 1 112\nSb 2 3.0 1 35 3 30\nSb 1 3.0 2 35 4 180\nSb 3 2.8 2 62 4 85", "atoms_params": {}, "local_env": "P-4m2\nSb (1a) [Ga]1[Hf]2[Ga]3[Hf]4[Hf]1[Ga]1[Hf]2[Ga]4[Sb]31\nGa (1b) [Sb]1[Hf]2[Sb]3[Hf]4[Hf]1[Sb]1[Hf]2[Sb]4[Ga]31\nSb (2g) [Sb]1[Hf]2[Hf@@]34[Sb][Hf@@]51[Sb][Hf@@]14[Hf@@]2([Sb]5)[Sb]31\nHf (2g) [Sb][Hf]1([Sb])([Sb])([Sb])[Sb]2[Ga]1[Sb][Ga]2.[Sb]", "cif_p1": "data_Hf2GaSb3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 8.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2GaSb3\n_chemical_formula_sum 'Hf2 Ga1 Sb3'\n_cell_volume 134.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5 0.0 0.74 1.0\n Hf Hf1 1 0.0 0.5 0.26 1.0\n Ga Ga2 1 0.5 0.5 0.0 1.0\n Sb Sb3 1 0.5 0.0 0.38 1.0\n Sb Sb4 1 0.0 0.5 0.62 1.0\n Sb Sb5 1 0.0 0.0 0.0 1.0\n", "composition": "GaHf2Sb3", "crystal_llm_rep": "3.9 3.9 8.7\n90 90 90\nHf\n0.50 0.00 0.74\nHf\n0.00 0.50 0.26\nGa\n0.50 0.50 0.00\nSb\n0.50 0.00 0.38\nSb\n0.00 0.50 0.62\nSb\n0.00 0.00 0.00", "composition_energy": 1.9060000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03009", "zmatrix": "Sc\nAg 1 2.9\nAg 2 3.0 1 61", "atoms_params": {}, "local_env": "I4/mmm\nSc (1a) [Ag]1[Ag]2[Ag]34[Ag][Ag]5[Ag]61[Ag]1[Sc]725([Ag]6[Ag]37)[Ag]41\nAg (2e) [Ag]1[Sc]23[Ag][Sc]456[Sc]781[Ag]19%104[Ag]2[Sc]289[Ag]57[Sc]6%102[Ag]31", "cif_p1": "data_ScAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 5.15\n_cell_angle_alpha 110.35\n_cell_angle_beta 110.35\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAg2\n_chemical_formula_sum 'Sc1 Ag2'\n_cell_volume 57.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.67 0.67 0.33 1.0\n Ag Ag2 1 0.33 0.33 0.67 1.0\n", "composition": "Ag2Sc", "crystal_llm_rep": "3.6 3.6 5.1\n110 110 90\nSc\n0.00 0.00 0.00\nAg\n0.67 0.67 0.33\nAg\n0.33 0.33 0.67", "composition_energy": 0.091, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03010", "zmatrix": "Pt\nS 1 5.4\nS 1 2.4 2 51", "atoms_params": {}, "local_env": "P-3m1\nPt (1a) [S][Pt]([S])([S])([S])([S])[S]\nS (2d) [Pt][S]([Pt])[Pt]", "cif_p1": "data_PtS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 6.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtS2\n_chemical_formula_sum 'Pt1 S2'\n_cell_volume 69.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt2 1 0.0 0.0 0.0 1.0\n S S0 1 0.67 0.33 0.8 1.0\n S S1 1 0.33 0.67 0.2 1.0\n", "composition": "PtS2", "crystal_llm_rep": "3.6 3.6 6.3\n90 90 119\nPt\n0.00 0.00 0.00\nS\n0.67 0.33 0.80\nS\n0.33 0.67 0.20", "composition_energy": 0.6280000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03020", "zmatrix": "Er\nEr 1 3.6\nZn 1 3.2 2 124\nZn 1 3.2 2 56 3 -60\nIn 4 2.7 1 65 2 72\nIn 3 2.7 1 65 4 -61", "atoms_params": {}, "local_env": "P6_3/mmc\nEr (2a) [In]12[Zn]3[In]4[Er]563[Zn@@]32[Er@]1([Zn]12[In]7[Er]89%102[In]1[Zn]9[In]%10[Zn]78)[Zn@@]45[In]63\nIn (2c) [Zn]12[Er@]34[Zn]567[Er@]82[Zn]29%10[Er@]%111[Zn]13([Er@]45[Zn]([Er@@]2%111)[Er@@]689)[In]7%10\nZn (2d) [In]12[Er]3[In]4[Er@]53[Zn]3674[Er]1[Er]3[In]5[Er@@]13[Er@@]2([In]61)[In]73", "cif_p1": "data_ErZnIn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 7.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErZnIn\n_chemical_formula_sum 'Er2 Zn2 In2'\n_cell_volume 134.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.5 1.0\n Er Er1 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.33 0.67 0.75 1.0\n Zn Zn3 1 0.67 0.33 0.25 1.0\n In In4 1 0.33 0.67 0.25 1.0\n In In5 1 0.67 0.33 0.75 1.0\n", "composition": "Er2In2Zn2", "crystal_llm_rep": "4.7 4.7 7.1\n90 90 120\nEr\n0.00 0.00 0.50\nEr\n0.00 0.00 0.00\nZn\n0.33 0.67 0.75\nZn\n0.67 0.33 0.25\nIn\n0.33 0.67 0.25\nIn\n0.67 0.33 0.75", "composition_energy": 1.46, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03023", "zmatrix": "Er\nEr 1 9.2\nMg 1 3.5 2 43\nMg 2 3.5 3 23 1 180\nMg 3 3.1 4 49 2 0\nRu 2 2.9 4 82 5 -180", "atoms_params": {}, "local_env": "P4/mmm\nRu (1a) [Er]12345[Er]6789[Ru@]%103[Er]3%11%121[Ru@@]12[Er]2%135[Er]5%149[Ru@]98[Er]87%10%11[Ru]7463[Er]3%1212[Er]5987[Ru@]%13%143\nMg (1d) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg].[Mg].[Mg].[Mg]\nMg (2g) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Er]1[Er][Er][Er]1\nEr (2h) [Mg]1[Er@]23[Mg][Er@@]45[Ru]6783[Ru]39%102[Er]2%111[Mg][Er@@]1([Ru]%12%1332[Er]269%11[Er]7%10%12[Ru]481%132)[Mg]5", "cif_p1": "data_Er2Mg3Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 12.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Mg3Ru\n_chemical_formula_sum 'Er2 Mg3 Ru1'\n_cell_volume 140.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.5 0.5 0.87 1.0\n Er Er1 1 0.5 0.5 0.13 1.0\n Mg Mg2 1 0.0 0.0 0.66 1.0\n Mg Mg3 1 0.0 0.0 0.34 1.0\n Mg Mg4 1 0.5 0.5 0.5 1.0\n Ru Ru5 1 0.0 0.0 0.0 1.0\n", "composition": "Er2Mg3Ru", "crystal_llm_rep": "3.4 3.4 12.5\n90 90 90\nEr\n0.50 0.50 0.87\nEr\n0.50 0.50 0.13\nMg\n0.00 0.00 0.66\nMg\n0.00 0.00 0.34\nMg\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", "composition_energy": 0.40299999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03032", "zmatrix": "Pr\nCo 1 3.1\nCo 2 2.5 1 66\nB 2 2.0 3 50 1 -83\nB 3 2.0 2 50 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nPr (1a) [Pr]12[B@]34[Pr]5[B@@]62[Co@@]27[B@]81[Co@]12[B@@]29[Co@@]%101[Co@]67[B@@]5%10[Pr@@]18[B@]56[Co@]73[Co@]34[B@]41[Co@@]13[Co@@]57[B@@]1([Pr]26)[Pr]94\nCo (2d) [B][Co]([B])([B])[B]\nB (2e) [Co]12[Co]3[B]42[Co]1[Co]34", "cif_p1": "data_Pr(CoB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 5.65\n_cell_angle_alpha 108.53\n_cell_angle_beta 108.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr(CoB)2\n_chemical_formula_sum 'Pr1 Co2 B2'\n_cell_volume 65.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr4 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.25 0.75 0.5 1.0\n Co Co3 1 0.75 0.25 0.5 1.0\n B B0 1 0.66 0.66 0.33 1.0\n B B1 1 0.34 0.34 0.67 1.0\n", "composition": "B2Co2Pr", "crystal_llm_rep": "3.6 3.6 5.6\n108 108 89\nPr\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nB\n0.66 0.66 0.33\nB\n0.34 0.34 0.67", "composition_energy": 0.398, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03048", "zmatrix": "Pr\nPr 1 5.3\nPr 1 3.9 2 48\nPr 2 3.9 3 85 1 180\nFe 1 3.2 3 56 2 49\nFe 3 3.2 4 37 2 98\nFe 4 3.4 2 61 6 84\nFe 2 3.5 5 69 7 59\nO 6 2.1 2 37 4 57\nO 6 2.0 5 15 3 83\nO 2 2.6 9 117 4 -53\nO 3 2.4 1 42 5 -145\nO 5 2.0 3 46 1 57\nO 2 2.6 9 70 13 67\nO 3 2.6 12 70 10 -60\nO 7 2.1 2 37 4 -57\nO 5 2.0 8 15 2 -22\nO 6 2.0 3 50 10 -124\nO 3 2.4 14 55 9 88\nO 2 2.5 11 68 14 72", "atoms_params": {}, "local_env": "Pnma\nFe (4a) [O][Fe]([O])([O])([O])([O])[O]\nPr (4c) [O][Pr]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Pr][Pr]1[Fe]O[Fe]1\nO (8d) O1[Fe]2[Pr]3[Fe]41[Pr]2[Pr]34", "cif_p1": "data_PrFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.7\n_cell_length_c 7.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrFeO3\n_chemical_formula_sum 'Pr4 Fe4 O12'\n_cell_volume 249.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr16 1 0.01 0.95 0.75 1.0\n Pr Pr17 1 0.51 0.55 0.25 1.0\n Pr Pr18 1 0.49 0.45 0.75 1.0\n Pr Pr19 1 0.99 0.05 0.25 1.0\n Fe Fe12 1 0.0 0.5 0.5 1.0\n Fe Fe13 1 0.5 0.0 0.5 1.0\n Fe Fe14 1 0.5 0.0 0.0 1.0\n Fe Fe15 1 0.0 0.5 0.0 1.0\n O O0 1 0.71 0.29 0.45 1.0\n O O1 1 0.21 0.21 0.55 1.0\n O O2 1 0.79 0.79 0.05 1.0\n O O3 1 0.29 0.71 0.95 1.0\n O O4 1 0.29 0.71 0.55 1.0\n O O5 1 0.79 0.79 0.45 1.0\n O O6 1 0.21 0.21 0.95 1.0\n O O7 1 0.71 0.29 0.05 1.0\n O O8 1 0.09 0.47 0.25 1.0\n O O9 1 0.59 0.03 0.75 1.0\n O O10 1 0.91 0.53 0.75 1.0\n O O11 1 0.41 0.97 0.25 1.0\n", "composition": "Fe4O12Pr4", "crystal_llm_rep": "5.5 5.7 7.9\n90 90 90\nPr\n0.01 0.95 0.75\nPr\n0.51 0.55 0.25\nPr\n0.49 0.45 0.75\nPr\n0.99 0.05 0.25\nFe\n0.00 0.50 0.50\nFe\n0.50 0.00 0.50\nFe\n0.50 0.00 0.00\nFe\n0.00 0.50 0.00\nO\n0.71 0.29 0.45\nO\n0.21 0.21 0.55\nO\n0.79 0.79 0.05\nO\n0.29 0.71 0.95\nO\n0.29 0.71 0.55\nO\n0.79 0.79 0.45\nO\n0.21 0.21 0.95\nO\n0.71 0.29 0.05\nO\n0.09 0.47 0.25\nO\n0.59 0.03 0.75\nO\n0.91 0.53 0.75\nO\n0.41 0.97 0.25", "composition_energy": 0.8120000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03049", "zmatrix": "Ce\nGe 1 3.5\nGe 2 3.1 1 63\nGe 1 3.2 3 75 2 82\nRh 4 2.4 3 33 2 50", "atoms_params": {}, "local_env": "I4mm\nGe (1a) [Ge]1[Ce]234[Ce]561[Rh]174[Ce]483[Ge]2[Ge@]27[Ge]5[Ce]614[Ge]82\nCe (1a) [Ge]1[Rh]2[Ge][Rh]3[Ge][Rh]4[Ge][Rh]1[Ge@@]15[Ge]6[Ge@]72[Ge]2[Ge@@]83[Ce]3917[Ge@@]15[Rh@]62[Ge@@]83[Ge@@]491\nRh (1a) [Ge][Rh]([Ge])([Ge])([Ge])[Ge]\nGe (2b) [Ce]1[Ge]2[Rh]3[Ge]1[Ge@@]14[Ge@@]53[Ge@]32[Ge]2[Ce@]13[Ge]4[Rh]52", "cif_p1": "data_CeGe3Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 5.92\n_cell_angle_alpha 111.97\n_cell_angle_beta 111.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeGe3Rh\n_chemical_formula_sum 'Ce1 Ge3 Rh1'\n_cell_volume 98.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.58 0.58 0.15 1.0\n Ge Ge0 1 0.84 0.34 0.68 1.0\n Ge Ge1 1 0.34 0.84 0.68 1.0\n Ge Ge2 1 0.0 0.0 0.0 1.0\n Rh Rh3 1 0.24 0.24 0.48 1.0\n", "composition": "CeGe3Rh", "crystal_llm_rep": "4.4 4.4 5.9\n111 111 90\nCe\n0.58 0.58 0.15\nGe\n0.84 0.34 0.68\nGe\n0.34 0.84 0.68\nGe\n0.00 0.00 0.00\nRh\n0.24 0.24 0.48", "composition_energy": 1.2029999999999998, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03057", "zmatrix": "Sm\nSm 1 5.1\nSm 1 3.9 2 50\nSm 2 3.9 3 81 1 -180\nMn 3 3.1 4 38 2 104\nMn 1 3.1 3 54 2 53\nMn 2 3.4 6 67 5 110\nMn 4 3.3 5 71 2 -71\nO 5 2.2 2 33 4 57\nO 5 1.9 6 18 3 90\nO 2 2.6 9 119 7 -140\nO 3 2.4 1 40 6 -146\nO 6 1.9 3 46 1 55\nO 2 2.6 13 69 9 -78\nO 3 2.6 12 75 10 -59\nO 8 2.2 2 33 4 -57\nO 7 2.0 6 18 2 28\nO 5 2.0 3 50 10 -126\nO 3 2.3 9 68 14 -58\nO 2 2.4 11 68 14 73", "atoms_params": {}, "local_env": "Pnma\nMn (4a) [O][Mn]([O])([O])([O])([O])[O]\nSm (4c) [O][Sm]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Sm][Sm]1[Mn]O[Mn]1\nO (8d) O1[Mn]2[Sm]3[Mn]41[Sm]2[Sm]34", "cif_p1": "data_SmMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.93\n_cell_length_c 7.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmMnO3\n_chemical_formula_sum 'Sm4 Mn4 O12'\n_cell_volume 243.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm16 1 0.02 0.92 0.75 1.0\n Sm Sm17 1 0.52 0.58 0.25 1.0\n Sm Sm18 1 0.48 0.42 0.75 1.0\n Sm Sm19 1 0.98 0.08 0.25 1.0\n Mn Mn12 1 0.5 0.0 0.5 1.0\n Mn Mn13 1 0.0 0.5 0.5 1.0\n Mn Mn14 1 0.0 0.5 0.0 1.0\n Mn Mn15 1 0.5 0.0 0.0 1.0\n O O0 1 0.71 0.32 0.45 1.0\n O O1 1 0.21 0.18 0.55 1.0\n O O2 1 0.79 0.82 0.05 1.0\n O O3 1 0.29 0.68 0.95 1.0\n O O4 1 0.29 0.68 0.55 1.0\n O O5 1 0.79 0.82 0.45 1.0\n O O6 1 0.21 0.18 0.95 1.0\n O O7 1 0.71 0.32 0.05 1.0\n O O8 1 0.11 0.47 0.25 1.0\n O O9 1 0.61 0.03 0.75 1.0\n O O10 1 0.89 0.53 0.75 1.0\n O O11 1 0.39 0.97 0.25 1.0\n", "composition": "Mn4O12Sm4", "crystal_llm_rep": "5.4 5.9 7.6\n90 90 90\nSm\n0.02 0.92 0.75\nSm\n0.52 0.58 0.25\nSm\n0.48 0.42 0.75\nSm\n0.98 0.08 0.25\nMn\n0.50 0.00 0.50\nMn\n0.00 0.50 0.50\nMn\n0.00 0.50 0.00\nMn\n0.50 0.00 0.00\nO\n0.71 0.32 0.45\nO\n0.21 0.18 0.55\nO\n0.79 0.82 0.05\nO\n0.29 0.68 0.95\nO\n0.29 0.68 0.55\nO\n0.79 0.82 0.45\nO\n0.21 0.18 0.95\nO\n0.71 0.32 0.05\nO\n0.11 0.47 0.25\nO\n0.61 0.03 0.75\nO\n0.89 0.53 0.75\nO\n0.39 0.97 0.25", "composition_energy": 0.8040000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03065", "zmatrix": "Fe\nFe 1 4.0\nFe 2 5.8 1 84\nFe 3 4.0 1 60 2 -180\nFe 1 3.3 3 0 2 20\nFe 1 3.7 5 113 2 88\nFe 5 3.1 3 63 2 45\nFe 6 3.1 1 115 7 -22\nSi 5 2.8 1 56 2 68\nSi 6 2.8 8 56 2 6\nSi 5 2.8 7 56 3 -65\nSi 4 3.3 3 54 5 -109\nO 11 1.7 4 30 5 46\nO 12 1.7 3 30 13 -122\nO 9 1.7 1 53 5 -129\nO 10 1.7 8 54 6 134\nO 9 1.7 2 30 5 -46\nO 10 1.7 1 30 6 -46\nO 11 1.7 7 54 3 -57\nO 12 1.7 14 105 4 -96\nO 9 1.7 5 50 15 94\nO 3 2.1 14 90 13 -97\nO 11 1.7 5 50 7 -57\nO 1 2.1 18 90 15 107\nO 12 1.6 4 37 20 127\nO 5 2.2 7 44 3 48\nO 10 1.6 2 37 16 -127\nO 5 2.2 1 42 21 92", "atoms_params": {}, "local_env": "Pnma\nFe (4a) [O][Fe]([O])([O])([O])([O])[O]\nO (4c) [Fe]O[Si]1[Fe][Fe]1\nFe (4c) [O][Fe]([O])([O])([O])([O])[O]\nSi (4c) [O][Si]([O])([O])[O]\nO (4c) [Si]O[Fe].[Fe].[Fe]\nO (8d) [Fe][Si]O[Fe].[Fe]", "cif_p1": "data_Fe2SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 6.17\n_cell_length_c 10.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2SiO4\n_chemical_formula_sum 'Fe8 Si4 O16'\n_cell_volume 320.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe20 1 0.49 0.75 0.22 1.0\n Fe Fe21 1 0.99 0.25 0.28 1.0\n Fe Fe22 1 0.51 0.25 0.78 1.0\n Fe Fe23 1 0.01 0.75 0.72 1.0\n Fe Fe24 1 0.5 0.5 0.5 1.0\n Fe Fe25 1 0.0 0.5 0.0 1.0\n Fe Fe26 1 0.5 0.0 0.5 1.0\n Fe Fe27 1 0.0 0.0 0.0 1.0\n Si Si16 1 0.93 0.75 0.4 1.0\n Si Si17 1 0.43 0.25 0.1 1.0\n Si Si18 1 0.07 0.25 0.6 1.0\n Si Si19 1 0.57 0.75 0.9 1.0\n O O0 1 0.21 0.46 0.67 1.0\n O O1 1 0.71 0.54 0.83 1.0\n O O2 1 0.79 0.96 0.33 1.0\n O O3 1 0.29 0.04 0.17 1.0\n O O4 1 0.79 0.54 0.33 1.0\n O O5 1 0.29 0.46 0.17 1.0\n O O6 1 0.21 0.04 0.67 1.0\n O O7 1 0.71 0.96 0.83 1.0\n O O8 1 0.79 0.75 0.55 1.0\n O O9 1 0.29 0.25 0.95 1.0\n O O10 1 0.21 0.25 0.45 1.0\n O O11 1 0.71 0.75 0.05 1.0\n O O12 1 0.24 0.75 0.91 1.0\n O O13 1 0.74 0.25 0.59 1.0\n O O14 1 0.76 0.25 0.09 1.0\n O O15 1 0.26 0.75 0.41 1.0\n", "composition": "Fe8O16Si4", "crystal_llm_rep": "4.9 6.2 10.6\n90 90 90\nFe\n0.49 0.75 0.22\nFe\n0.99 0.25 0.28\nFe\n0.51 0.25 0.78\nFe\n0.01 0.75 0.72\nFe\n0.50 0.50 0.50\nFe\n0.00 0.50 0.00\nFe\n0.50 0.00 0.50\nFe\n0.00 0.00 0.00\nSi\n0.93 0.75 0.40\nSi\n0.43 0.25 0.10\nSi\n0.07 0.25 0.60\nSi\n0.57 0.75 0.90\nO\n0.21 0.46 0.67\nO\n0.71 0.54 0.83\nO\n0.79 0.96 0.33\nO\n0.29 0.04 0.17\nO\n0.79 0.54 0.33\nO\n0.29 0.46 0.17\nO\n0.21 0.04 0.67\nO\n0.71 0.96 0.83\nO\n0.79 0.75 0.55\nO\n0.29 0.25 0.95\nO\n0.21 0.25 0.45\nO\n0.71 0.75 0.05\nO\n0.24 0.75 0.91\nO\n0.74 0.25 0.59\nO\n0.76 0.25 0.09\nO\n0.26 0.75 0.41", "composition_energy": 1.6055145631067969, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03067", "zmatrix": "Fe\nFe 1 6.9\nFe 2 3.0 1 64\nFe 1 3.0 2 64 3 180\nSb 2 3.5 3 65 1 18\nSb 4 3.5 5 73 1 129\nSb 1 3.5 4 65 6 35\nSb 6 4.6 7 104 5 -98\nSb 8 3.6 5 31 6 128\nSb 2 3.6 6 42 5 -128\nSb 10 3.6 2 60 3 36\nSb 2 3.5 5 61 4 0\nO 7 2.0 9 50 1 78\nO 8 2.0 9 28 10 -57\nO 5 2.0 1 33 4 -144\nO 7 2.0 6 28 13 60\nO 9 2.0 14 96 13 -134\nO 5 2.0 12 28 4 0\nO 10 2.0 11 28 2 0\nO 11 2.0 3 33 19 125\nO 11 2.0 14 21 17 -24\nO 12 2.0 2 32 19 41\nO 9 2.0 14 94 17 95\nO 10 2.0 19 94 21 52\nO 7 2.0 1 32 4 -41\nO 8 2.0 16 21 14 160\nO 5 2.0 2 32 3 -41\nO 6 2.0 4 32 16 -102", "atoms_params": {}, "local_env": "P4_2/mbc\nFe (4d) [O][Fe]([O])([O])([O])([O])[O]\nO (8g) [Sb]O[Sb].[Fe]\nO (8h) [Fe]O[Sb].[Fe]\nSb (8h) [O][Sb]([O])[O]", "cif_p1": "data_Fe(SbO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05\n_cell_length_b 8.77\n_cell_length_c 8.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe(SbO2)2\n_chemical_formula_sum 'Fe4 Sb8 O16'\n_cell_volume 464.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 0.0 0.5 1.0\n Fe Fe1 1 0.25 0.5 0.0 1.0\n Fe Fe2 1 0.75 0.5 0.0 1.0\n Fe Fe3 1 0.25 0.0 0.5 1.0\n Sb Sb4 1 0.5 0.33 0.32 1.0\n Sb Sb5 1 0.0 0.32 0.67 1.0\n Sb Sb6 1 0.5 0.17 0.82 1.0\n Sb Sb7 1 0.0 0.82 0.83 1.0\n Sb Sb8 1 0.5 0.67 0.68 1.0\n Sb Sb9 1 0.0 0.68 0.33 1.0\n Sb Sb10 1 0.5 0.83 0.18 1.0\n Sb Sb11 1 0.0 0.18 0.17 1.0\n O O12 1 0.75 0.32 0.82 1.0\n O O13 1 0.25 0.82 0.68 1.0\n O O14 1 0.75 0.18 0.32 1.0\n O O15 1 0.25 0.32 0.82 1.0\n O O16 1 0.75 0.82 0.68 1.0\n O O17 1 0.25 0.18 0.32 1.0\n O O18 1 0.25 0.68 0.18 1.0\n O O19 1 0.75 0.68 0.18 1.0\n O O20 1 0.5 0.86 0.4 1.0\n O O21 1 0.0 0.4 0.14 1.0\n O O22 1 0.5 0.64 0.9 1.0\n O O23 1 0.0 0.9 0.36 1.0\n O O24 1 0.5 0.14 0.6 1.0\n O O25 1 0.0 0.6 0.86 1.0\n O O26 1 0.5 0.36 0.1 1.0\n O O27 1 0.0 0.1 0.64 1.0\n", "composition": "Fe4O16Sb8", "crystal_llm_rep": "6.0 8.8 8.8\n90 90 90\nFe\n0.75 0.00 0.50\nFe\n0.25 0.50 0.00\nFe\n0.75 0.50 0.00\nFe\n0.25 0.00 0.50\nSb\n0.50 0.33 0.32\nSb\n0.00 0.32 0.67\nSb\n0.50 0.17 0.82\nSb\n0.00 0.82 0.83\nSb\n0.50 0.67 0.68\nSb\n0.00 0.68 0.33\nSb\n0.50 0.83 0.18\nSb\n0.00 0.18 0.17\nO\n0.75 0.32 0.82\nO\n0.25 0.82 0.68\nO\n0.75 0.18 0.32\nO\n0.25 0.32 0.82\nO\n0.75 0.82 0.68\nO\n0.25 0.18 0.32\nO\n0.25 0.68 0.18\nO\n0.75 0.68 0.18\nO\n0.50 0.86 0.40\nO\n0.00 0.40 0.14\nO\n0.50 0.64 0.90\nO\n0.00 0.90 0.36\nO\n0.50 0.14 0.60\nO\n0.00 0.60 0.86\nO\n0.50 0.36 0.10\nO\n0.00 0.10 0.64", "composition_energy": 4.603999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03077", "zmatrix": "Ni\nNi 1 3.1\nW 2 3.5 1 66\nW 1 3.5 2 66 3 -180\nO 1 2.1 2 82 3 79\nO 3 1.8 2 27 1 11\nO 2 2.1 6 87 1 -81\nO 4 1.8 1 27 2 -11\nO 1 2.1 5 90 8 -95\nO 1 2.1 7 54 6 -118\nO 2 2.1 5 54 8 118\nO 2 2.1 7 90 6 95", "atoms_params": {}, "local_env": "P2/c\nNi (2e) [O][Ni]([O])([O])([O])([O])[O]\nW (2f) [O][W]([O])([O])([O])([O])[O]\nO (4g) [Ni]O[W].O=[W]\nO (4g) [Ni]O[W].[Ni]", "cif_p1": "data_NiWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 5.02\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.59\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiWO4\n_chemical_formula_sum 'Ni2 W2 O8'\n_cell_volume 134.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni8 1 0.5 0.25 0.66 1.0\n Ni Ni9 1 0.5 0.75 0.34 1.0\n W W10 1 0.0 0.25 0.17 1.0\n W W11 1 1.0 0.75 0.83 1.0\n O O0 1 0.74 0.1 0.38 1.0\n O O1 1 0.26 0.4 0.38 1.0\n O O2 1 0.26 0.9 0.62 1.0\n O O3 1 0.74 0.6 0.62 1.0\n O O4 1 0.78 0.07 0.89 1.0\n O O5 1 0.22 0.43 0.89 1.0\n O O6 1 0.78 0.57 0.11 1.0\n O O7 1 0.22 0.93 0.11 1.0\n", "composition": "Ni2O8W2", "crystal_llm_rep": "4.7 5.0 5.7\n89 89 90\nNi\n0.50 0.25 0.66\nNi\n0.50 0.75 0.34\nW\n0.00 0.25 0.17\nW\n1.00 0.75 0.83\nO\n0.74 0.10 0.38\nO\n0.26 0.40 0.38\nO\n0.26 0.90 0.62\nO\n0.74 0.60 0.62\nO\n0.78 0.07 0.89\nO\n0.22 0.43 0.89\nO\n0.78 0.57 0.11\nO\n0.22 0.93 0.11", "composition_energy": 0.6440000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03089", "zmatrix": "Sc\nSc 1 3.3\nSc 1 3.3 2 147\nCu 3 2.9 1 60 2 -52\nCu 4 2.7 2 26 1 155\nCu 1 2.9 4 92 5 91\nSi 6 2.5 5 30 1 108\nSi 6 2.5 4 30 1 -108\nSi 4 2.5 5 58 1 -67", "atoms_params": {}, "local_env": "P-62m\nSi (1b) [Cu]1234[Cu]567[Cu]891[Sc]12[Cu]2%10%11[Si]%12468[Cu]41%10[Sc]35[Cu]%11%124[Sc]792\nSi (2c) [Sc@]123[Sc@@]45[Cu]671[Sc@@]18[Cu]9%103[Sc]324[Cu]245[Si]5693[Sc]712[Sc]8%1045\nCu (3f) [Si]1234[Sc@]56[Sc@@]73[Cu]389%10[Sc@@]%112[Sc@]21[Si]1%125[Cu]5%1343[Si]38%11[Sc@]2%12[Cu]2%10%133[Sc@]61[Si]7952\nSc (3g) [Cu@@]123[Cu@@]45[Si]673[Cu@]38[Sc]9%101[Si]1%112[Sc]2%129[Si]93%10[Sc]3%106%11[Si]6%115[Sc]5%134[Cu@@]78[Si]43%13[Sc]%115([Cu@]126)[Cu]%129%104", "cif_p1": "data_ScCuSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41\n_cell_length_b 6.41\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuSi\n_chemical_formula_sum 'Sc3 Cu3 Si3'\n_cell_volume 140.52\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc3 1 0.43 0.43 0.5 1.0\n Sc Sc4 1 0.57 0.0 0.5 1.0\n Sc Sc5 1 0.0 0.57 0.5 1.0\n Cu Cu6 1 0.0 0.24 0.0 1.0\n Cu Cu7 1 0.24 0.0 0.0 1.0\n Cu Cu8 1 0.76 0.76 0.0 1.0\n Si Si0 1 0.67 0.33 0.0 1.0\n Si Si1 1 0.33 0.67 0.0 1.0\n Si Si2 1 0.0 0.0 0.5 1.0\n", "composition": "Cu3Sc3Si3", "crystal_llm_rep": "6.4 6.4 3.9\n90 90 119\nSc\n0.43 0.43 0.50\nSc\n0.57 0.00 0.50\nSc\n0.00 0.57 0.50\nCu\n0.00 0.24 0.00\nCu\n0.24 0.00 0.00\nCu\n0.76 0.76 0.00\nSi\n0.67 0.33 0.00\nSi\n0.33 0.67 0.00\nSi\n0.00 0.00 0.50", "composition_energy": 0.4781359223300971, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03092", "zmatrix": "Hf\nHf 1 5.9\nHf 2 3.0 1 60\nHf 1 3.0 2 60 3 180\nHf 3 3.5 2 65 1 -83\nHf 2 3.5 4 44 5 -63\nHf 4 3.5 1 115 6 -120\nHf 1 3.5 4 65 6 46\nHf 1 3.5 4 65 2 -37\nHf 2 3.5 5 87 3 -119\nSn 5 2.9 8 42 3 -105\nSn 5 2.9 8 42 6 63\nSn 5 2.9 10 38 2 90\nSn 6 2.9 9 38 4 -90\nSn 7 2.9 6 23 8 63\nSn 8 2.9 7 38 1 -47\nSn 9 2.9 8 23 5 0\nSn 10 2.9 6 23 5 -63", "atoms_params": {}, "local_env": "P6_3/mcm\nSn (2b) [Hf]12[Sn]3[Hf@]45[Hf@@]62[Sn]2[Hf@@]71[Hf@]3([Sn@]467)[Hf]52\nHf (4d) [Hf]12345[Sn@]67[Hf]89%10[Sn@]%111[Hf]16%10[Sn@@]62[Hf]2%10%11[Hf]%1159[Hf]59%12[Sn@@]38[Hf]375[Hf]541[Hf]62([Sn@@]935)[Sn@]%10%11%12\nSn (6g) [Hf]1234[Hf@@]56[Hf@@]71[Hf@@]12[Hf]284[Sn@@]43[Hf]352[Hf@]26[Hf]714[Hf@]832\nHf (6g) [Sn]1[Sn][Hf]2341[Sn]1[Hf]5[Hf@@]61[Sn]2[Hf@]12[Sn]3[Hf@@]2([Sn@@]461)[Sn]5", "cif_p1": "data_Hf5Sn4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.77\n_cell_length_b 8.77\n_cell_length_c 5.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf5Sn4\n_chemical_formula_sum 'Hf10 Sn8'\n_cell_volume 394.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.33 0.67 0.0 1.0\n Hf Hf9 1 0.67 0.33 0.5 1.0\n Hf Hf10 1 0.67 0.33 0.0 1.0\n Hf Hf11 1 0.33 0.67 0.5 1.0\n Hf Hf12 1 0.28 0.0 0.25 1.0\n Hf Hf13 1 0.28 0.28 0.75 1.0\n Hf Hf14 1 0.0 0.72 0.75 1.0\n Hf Hf15 1 0.0 0.28 0.25 1.0\n Hf Hf16 1 0.72 0.72 0.25 1.0\n Hf Hf17 1 0.72 0.0 0.75 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.0 0.0 0.5 1.0\n Sn Sn2 1 0.61 0.0 0.25 1.0\n Sn Sn3 1 0.61 0.61 0.75 1.0\n Sn Sn4 1 0.0 0.39 0.75 1.0\n Sn Sn5 1 0.0 0.61 0.25 1.0\n Sn Sn6 1 0.39 0.39 0.25 1.0\n Sn Sn7 1 0.39 0.0 0.75 1.0\n", "composition": "Hf10Sn8", "crystal_llm_rep": "8.8 8.8 5.9\n90 90 119\nHf\n0.33 0.67 0.00\nHf\n0.67 0.33 0.50\nHf\n0.67 0.33 0.00\nHf\n0.33 0.67 0.50\nHf\n0.28 0.00 0.25\nHf\n0.28 0.28 0.75\nHf\n0.00 0.72 0.75\nHf\n0.00 0.28 0.25\nHf\n0.72 0.72 0.25\nHf\n0.72 0.00 0.75\nSn\n0.00 0.00 0.00\nSn\n0.00 0.00 0.50\nSn\n0.61 0.00 0.25\nSn\n0.61 0.61 0.75\nSn\n0.00 0.39 0.75\nSn\n0.00 0.61 0.25\nSn\n0.39 0.39 0.25\nSn\n0.39 0.00 0.75", "composition_energy": 5.256, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03094", "zmatrix": "V\nV 1 3.8\nRh 1 2.7 2 45\nRh 1 2.7 3 61 2 55\nRh 1 2.7 4 61 3 -71\nRh 2 2.7 4 60 1 -56\nRh 2 2.7 3 60 6 56\nRh 2 2.7 7 61 6 71", "atoms_params": {}, "local_env": "P6_3/mmc\nV (2d) [Rh]1234[Rh]567[Rh]891[V]1%1045[Rh]45%11[Rh@@]%122[Rh@@]34[Rh@]27[Rh@]36[Rh@]48[Rh@]9%12[Rh]154[Rh]%10%1123\nRh (6h) [Rh]12345[Rh]678[Rh]9%103[V]356[Rh@]56[V]%11%124[Rh]4%131[Rh]12%11[V@@]95[Rh@]%101[Rh@]8%13[V@]74[Rh@]36%12", "cif_p1": "data_VRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRh3\n_chemical_formula_sum 'V2 Rh6'\n_cell_volume 110.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.33 0.67 0.75 1.0\n V V1 1 0.67 0.33 0.25 1.0\n Rh Rh2 1 0.17 0.34 0.25 1.0\n Rh Rh3 1 0.66 0.83 0.25 1.0\n Rh Rh4 1 0.17 0.83 0.25 1.0\n Rh Rh5 1 0.83 0.66 0.75 1.0\n Rh Rh6 1 0.34 0.17 0.75 1.0\n Rh Rh7 1 0.83 0.17 0.75 1.0\n", "composition": "Rh6V2", "crystal_llm_rep": "5.4 5.4 4.3\n90 90 119\nV\n0.33 0.67 0.75\nV\n0.67 0.33 0.25\nRh\n0.17 0.34 0.25\nRh\n0.66 0.83 0.25\nRh\n0.17 0.83 0.25\nRh\n0.83 0.66 0.75\nRh\n0.34 0.17 0.75\nRh\n0.83 0.17 0.75", "composition_energy": 0.35, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03102", "zmatrix": "Er\nEr 1 3.9\nEr 2 3.9 1 147\nAg 2 3.3 1 102 3 -136\nAg 3 3.3 2 60 4 83\nAg 5 3.2 1 26 2 155\nPb 5 2.9 6 57 2 -68\nPb 4 2.9 5 30 2 -109\nPb 4 2.9 6 30 2 109", "atoms_params": {}, "local_env": "P-62m\nPb (1b) [Ag@@]123[Er@]45[Ag]673[Ag]382[Er@]21[Ag@@]14[Ag]495[Ag]21([Er]634)[Pb]789\nPb (2c) [Er@@]123[Er@@]45[Er@]61[Ag]172[Er@]28[Ag]956[Pb@]51[Ag]134[Er]725[Er@@]891\nAg (3f) [Er]1[Er@@]23[Er]4[Pb@]56[Ag]7891[Er]1[Pb@]%102[Ag]2%1158[Pb@@]53[Er@@]1%10[Er@@]15[Pb@@]72[Ag]469%111\nEr (3g) [Er]12[Pb@@]34[Ag@@]56[Er]7[Er]894[Pb@]41[Ag]128[Pb@]28[Er]%10%111[Ag@]39[Pb@@]1%10[Ag@@]36[Pb@]65[Ag@@]74[Ag@@]26[Er]8%1113", "cif_p1": "data_ErAgPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErAgPb\n_chemical_formula_sum 'Er3 Ag3 Pb3'\n_cell_volume 222.53\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er3 1 0.57 0.0 0.5 1.0\n Er Er4 1 0.43 0.43 0.5 1.0\n Er Er5 1 0.0 0.57 0.5 1.0\n Ag Ag0 1 0.75 0.75 0.0 1.0\n Ag Ag1 1 0.0 0.25 0.0 1.0\n Ag Ag2 1 0.25 0.0 0.0 1.0\n Pb Pb6 1 0.0 0.0 0.5 1.0\n Pb Pb7 1 0.33 0.67 0.0 1.0\n Pb Pb8 1 0.67 0.33 0.0 1.0\n", "composition": "Ag3Er3Pb3", "crystal_llm_rep": "7.5 7.5 4.6\n90 90 119\nEr\n0.57 0.00 0.50\nEr\n0.43 0.43 0.50\nEr\n0.00 0.57 0.50\nAg\n0.75 0.75 0.00\nAg\n0.00 0.25 0.00\nAg\n0.25 0.00 0.00\nPb\n0.00 0.00 0.50\nPb\n0.33 0.67 0.00\nPb\n0.67 0.33 0.00", "composition_energy": 2.1180000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03103", "zmatrix": "Mn\nMn 1 3.3\nW 2 3.7 1 66\nW 1 3.6 2 67 3 -87\nO 2 2.3 1 77 4 80\nO 4 1.8 1 29 2 10\nO 3 1.8 1 24 6 -173\nO 2 2.2 1 44 7 -86\nO 2 2.2 5 88 8 -96\nO 3 2.0 2 28 7 -150\nO 1 2.2 7 88 6 96\nO 1 2.2 5 52 8 117", "atoms_params": {}, "local_env": "P2/c\nW (2e) [O][W]([O])([O])([O])([O])[O]\nMn (2f) [O][Mn]([O])([O])([O])([O])[O]\nO (4g) [Mn]O[W].[Mn]\nO (4g) [W]1O[W]O1.[Mn]", "cif_p1": "data_MnWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 5.12\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 91.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnWO4\n_chemical_formula_sum 'Mn2 W2 O8'\n_cell_volume 146.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn8 1 0.5 0.75 0.33 1.0\n Mn Mn9 1 0.5 0.25 0.67 1.0\n W W10 1 0.0 0.75 0.83 1.0\n W W11 1 0.0 0.25 0.17 1.0\n O O0 1 0.75 0.11 0.37 1.0\n O O1 1 0.25 0.39 0.37 1.0\n O O2 1 0.25 0.89 0.63 1.0\n O O3 1 0.75 0.61 0.63 1.0\n O O4 1 0.79 0.06 0.9 1.0\n O O5 1 0.21 0.44 0.9 1.0\n O O6 1 0.21 0.94 0.1 1.0\n O O7 1 0.79 0.56 0.1 1.0\n", "composition": "Mn2O8W2", "crystal_llm_rep": "4.9 5.1 5.9\n90 90 91\nMn\n0.50 0.75 0.33\nMn\n0.50 0.25 0.67\nW\n0.00 0.75 0.83\nW\n0.00 0.25 0.17\nO\n0.75 0.11 0.37\nO\n0.25 0.39 0.37\nO\n0.25 0.89 0.63\nO\n0.75 0.61 0.63\nO\n0.79 0.06 0.90\nO\n0.21 0.44 0.90\nO\n0.21 0.94 0.10\nO\n0.79 0.56 0.10", "composition_energy": 0.6400000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03106", "zmatrix": "Sr\nSr 1 4.0\nMg 2 3.5 1 55\nW 2 3.5 1 55 3 89\nO 4 2.0 2 54 1 60\nO 3 2.1 1 54 2 60\nO 4 2.0 5 90 2 -126\nO 4 2.0 7 90 5 90\nO 4 2.0 3 9 1 -45\nO 4 2.0 2 49 7 62", "atoms_params": {}, "local_env": "I4/m\nMg (1a) [O][Mg][O].[O].[O].[O].[O]\nW (1b) [O][W]([O])([O])([O])([O])[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Mg]O[W]\nO (4h) [Sr][W]1O[Mg][Sr]1", "cif_p1": "data_Sr2MgWO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65\n_cell_length_b 5.65\n_cell_length_c 5.68\n_cell_angle_alpha 119.79\n_cell_angle_beta 119.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2MgWO6\n_chemical_formula_sum 'Sr2 Mg1 W1 O6'\n_cell_volume 129.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.25 0.75 0.5 1.0\n Sr Sr8 1 0.75 0.25 0.5 1.0\n Mg Mg6 1 0.0 0.0 0.0 1.0\n W W9 1 0.5 0.5 0.0 1.0\n O O0 1 0.74 0.74 0.48 1.0\n O O1 1 0.26 0.26 0.52 1.0\n O O2 1 0.78 0.7 0.0 1.0\n O O3 1 0.3 0.78 0.0 1.0\n O O4 1 0.22 0.3 0.0 1.0\n O O5 1 0.7 0.22 0.0 1.0\n", "composition": "MgO6Sr2W", "crystal_llm_rep": "5.6 5.6 5.7\n119 119 90\nSr\n0.25 0.75 0.50\nSr\n0.75 0.25 0.50\nMg\n0.00 0.00 0.00\nW\n0.50 0.50 0.00\nO\n0.74 0.74 0.48\nO\n0.26 0.26 0.52\nO\n0.78 0.70 0.00\nO\n0.30 0.78 0.00\nO\n0.22 0.30 0.00\nO\n0.70 0.22 0.00", "composition_energy": 1.0080000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03108", "zmatrix": "Ca\nZn 1 3.4\nZn 2 2.7 1 67\nZn 3 2.7 1 67 2 -141\nZn 4 2.6 3 59 1 -68\nZn 3 2.6 2 59 1 -68", "atoms_params": {}, "local_env": "P6/mmm\nCa (1a) [Ca]1[Zn]234[Zn@]56[Zn@@]74[Zn@@]48[Zn@@]93[Zn@@]32[Zn@@]26[Zn@@]65[Zn@@]5%10[Zn]%11%121[Zn@@]15[Zn@]78[Zn@]51[Zn@@]%11([Zn@]1%12[Zn@]32[Zn@@]6%101)[Zn@@]495\nZn (2c) [Ca]1[Zn@]23[Ca][Zn@@]45[Ca][Zn@@]61[Zn@]17[Zn@]83[Zn]391([Zn@]12[Zn@]63[Zn@]491)[Zn@]578\nZn (3g) [Ca]1[Zn]234[Ca][Zn]561[Zn]1784[Zn]43[Zn]2[Zn]274[Ca][Zn]38([Zn]5[Zn]613)[Ca]2", "cif_p1": "data_CaZn5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZn5\n_chemical_formula_sum 'Ca1 Zn5'\n_cell_volume 107.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.0 0.5 1.0\n Zn Zn2 1 0.5 0.5 0.5 1.0\n Zn Zn3 1 0.0 0.5 0.5 1.0\n Zn Zn4 1 0.33 0.67 0.0 1.0\n Zn Zn5 1 0.67 0.33 0.0 1.0\n", "composition": "CaZn5", "crystal_llm_rep": "5.4 5.4 4.3\n90 90 120\nCa\n0.00 0.00 0.00\nZn\n0.50 0.00 0.50\nZn\n0.50 0.50 0.50\nZn\n0.00 0.50 0.50\nZn\n0.33 0.67 0.00\nZn\n0.67 0.33 0.00", "composition_energy": 0.858, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-03112", "zmatrix": "Th\nSi 1 3.6\nSi 1 3.3 2 67\nRu 2 2.4 3 38 1 90\nRu 3 2.4 2 38 4 180", "atoms_params": {}, "local_env": "I4/mmm\nTh (1a) [Si]12[Si]3[Ru]456[Ru]783[Th]39%104[Ru]4%111[Ru@@]12[Si]2[Ru]%1291[Ru]13%11[Si]4[Si]7[Ru@]38[Ru]6%10([Si]52)[Si]3[Si]%121\nRu (2d) [Th][Ru]123([Th])[Si][Th]4[Si]2[Th]([Si]1)[Si]34\nSi (2e) [Th]1[Ru]234[Ru]561[Si]172[Ru]284[Th@@]43[Si@@]37[Th@@]75[Ru]612[Th]8437", "cif_p1": "data_Th(SiRu)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 5.73\n_cell_angle_alpha 111.66\n_cell_angle_beta 111.66\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(SiRu)2\n_chemical_formula_sum 'Th1 Si2 Ru2'\n_cell_volume 87.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.37 0.37 0.74 1.0\n Si Si2 1 0.63 0.63 0.26 1.0\n Ru Ru3 1 0.75 0.25 0.5 1.0\n Ru Ru4 1 0.25 0.75 0.5 1.0\n", "composition": "Ru2Si2Th", "crystal_llm_rep": "4.2 4.2 5.7\n111 111 89\nTh\n0.00 0.00 0.00\nSi\n0.37 0.37 0.74\nSi\n0.63 0.63 0.26\nRu\n0.75 0.25 0.50\nRu\n0.25 0.75 0.50", "composition_energy": 0.4087572815533981, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03118", "zmatrix": "Mn\nMn 1 3.3\nP 2 3.4 1 61\nP 1 3.4 2 61 3 -180\nO 4 1.5 2 37 1 148\nO 3 1.5 2 37 1 148\nO 3 1.5 1 37 6 -129\nO 4 1.5 1 37 5 -129\nO 7 3.6 6 69 1 77\nO 2 2.2 1 41 3 -75\nO 1 2.2 2 41 9 -29", "atoms_params": {}, "local_env": "C2/m\nO (1a) [P]O[P]\nMn (2h) [O][Mn]([O])([O])([O])([O])[O]\nO (2i) O=[P]\nP (2i) [O]P(=O)([O])[O]\nO (4j) O=[P]", "cif_p1": "data_Mn2P2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 5.5\n_cell_length_c 5.5\n_cell_angle_alpha 104.71\n_cell_angle_beta 97.73\n_cell_angle_gamma 97.73\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2P2O7\n_chemical_formula_sum 'Mn2 P2 O7'\n_cell_volume 131.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn9 1 0.5 0.31 0.69 1.0\n Mn Mn10 1 0.5 0.69 0.31 1.0\n P P7 1 0.91 0.22 0.22 1.0\n P P8 1 0.09 0.78 0.78 1.0\n O O0 1 0.27 0.92 0.63 1.0\n O O1 1 0.73 0.37 0.08 1.0\n O O2 1 0.73 0.08 0.37 1.0\n O O3 1 0.27 0.63 0.92 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.79 0.63 0.63 1.0\n O O6 1 0.21 0.37 0.37 1.0\n", "composition": "Mn2O7P2", "crystal_llm_rep": "4.6 5.5 5.5\n104 97 97\nMn\n0.50 0.31 0.69\nMn\n0.50 0.69 0.31\nP\n0.91 0.22 0.22\nP\n0.09 0.78 0.78\nO\n0.27 0.92 0.63\nO\n0.73 0.37 0.08\nO\n0.73 0.08 0.37\nO\n0.27 0.63 0.92\nO\n0.00 0.00 0.00\nO\n0.79 0.63 0.63\nO\n0.21 0.37 0.37", "composition_energy": 1.0560000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03125", "zmatrix": "Mo\nMo 1 3.7\nMo 1 3.2 2 64\nMo 3 3.7 1 64 2 180\nO 1 2.0 4 26 3 180\nO 1 2.1 5 90 4 -140\nO 3 2.0 2 26 1 -180\nO 3 2.1 7 90 2 140\nO 1 2.0 2 26 6 42\nO 1 2.1 3 39 5 -90\nO 3 2.0 4 26 8 -42\nO 3 2.1 1 39 10 -180", "atoms_params": {}, "local_env": "P4_2/mnm\nMo (4b) [O][Mo]([O])([O])([O])([O])[O]\nO (8g) [Mo]O[Mo].[Mo]", "cif_p1": "data_MoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 5.75\n_cell_length_c 6.48\n_cell_angle_alpha 124.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoO2\n_chemical_formula_sum 'Mo4 O8'\n_cell_volume 146.19\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo8 1 0.5 0.5 0.25 1.0\n Mo Mo9 1 1.0 0.0 0.25 1.0\n Mo Mo10 1 0.5 0.5 0.75 1.0\n Mo Mo11 1 0.0 1.0 0.75 1.0\n O O0 1 0.2 0.8 0.4 1.0\n O O1 1 0.7 0.7 0.1 1.0\n O O2 1 0.8 0.2 0.6 1.0\n O O3 1 0.3 0.3 0.9 1.0\n O O4 1 0.8 0.2 0.1 1.0\n O O5 1 0.3 0.3 0.4 1.0\n O O6 1 0.2 0.8 0.9 1.0\n O O7 1 0.7 0.7 0.6 1.0\n", "composition": "Mo4O8", "crystal_llm_rep": "4.7 5.7 6.5\n124 89 89\nMo\n0.50 0.50 0.25\nMo\n1.00 0.00 0.25\nMo\n0.50 0.50 0.75\nMo\n0.00 1.00 0.75\nO\n0.20 0.80 0.40\nO\n0.70 0.70 0.10\nO\n0.80 0.20 0.60\nO\n0.30 0.30 0.90\nO\n0.80 0.20 0.10\nO\n0.30 0.30 0.40\nO\n0.20 0.80 0.90\nO\n0.70 0.70 0.60", "composition_energy": 0.7040000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03138", "zmatrix": "Ta\nTa 1 4.3\nAg 1 4.2 2 60\nAg 3 3.9 2 63 1 153\nS 1 2.5 3 79 2 -110\nS 2 2.5 4 83 1 -100\nS 2 2.5 1 36 6 16\nS 1 2.5 2 36 5 -16\nS 1 2.6 7 75 5 70\nS 3 2.5 4 38 2 26", "atoms_params": {}, "local_env": "Cmcm\nAg (2a) [S][Ag][S].[S].[S].[S].[S].[Ag].[Ag]\nTa (2c) [S][Ta]([S])([S])([S])([S])[S].[S].[S]\nS (2c) [S][Ta]1[Ta](S1([Ag])[Ag])[S]\nS (4f) [Ag]S[Ta]12(S[Ag])S[Ta@@]34[S@@]2[Ta@]3(S1)S4", "cif_p1": "data_TaAgS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 7.38\n_cell_length_c 7.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAgS3\n_chemical_formula_sum 'Ta2 Ag2 S6'\n_cell_volume 189.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta8 1 0.26 0.53 0.75 1.0\n Ta Ta9 1 0.74 0.47 0.25 1.0\n Ag Ag6 1 0.0 0.0 0.5 1.0\n Ag Ag7 1 0.0 0.0 0.0 1.0\n S S0 1 0.67 0.35 0.93 1.0\n S S1 1 0.33 0.65 0.07 1.0\n S S2 1 0.33 0.65 0.43 1.0\n S S3 1 0.67 0.35 0.57 1.0\n S S4 1 0.9 0.79 0.75 1.0\n S S5 1 0.1 0.21 0.25 1.0\n", "composition": "Ag2S6Ta2", "crystal_llm_rep": "3.4 7.4 7.8\n90 90 103\nTa\n0.26 0.53 0.75\nTa\n0.74 0.47 0.25\nAg\n0.00 0.00 0.50\nAg\n0.00 0.00 0.00\nS\n0.67 0.35 0.93\nS\n0.33 0.65 0.07\nS\n0.33 0.65 0.43\nS\n0.67 0.35 0.57\nS\n0.90 0.79 0.75\nS\n0.10 0.21 0.25", "composition_energy": 1.8780000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03143", "zmatrix": "Cs\nCs 1 4.5\nBr 1 3.8 2 82\nBr 2 3.8 1 82 3 -180\nF 4 2.5 1 0 2 0\nF 3 2.5 2 0 1 0", "atoms_params": {}, "local_env": "I4/mmm\nBr (2e) BrBr.[F]\nF (2e) F[Cs].Br[Cs].[Cs].[Cs].[Cs]\nCs (2e) F[Cs].[F].[F].[F].[F].[Br].[Br].[Br].[Br]", "cif_p1": "data_CsBrF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 10.55\n_cell_angle_alpha 102.04\n_cell_angle_beta 102.04\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBrF\n_chemical_formula_sum 'Cs2 Br2 F2'\n_cell_volume 195.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.67 0.67 0.34 1.0\n Cs Cs5 1 0.33 0.33 0.66 1.0\n Br Br2 1 0.06 0.06 0.12 1.0\n Br Br3 1 0.94 0.94 0.88 1.0\n F F0 1 0.82 0.82 0.63 1.0\n F F1 1 0.18 0.18 0.37 1.0\n", "composition": "Br2Cs2F2", "crystal_llm_rep": "4.4 4.4 10.5\n102 102 90\nCs\n0.67 0.67 0.34\nCs\n0.33 0.33 0.66\nBr\n0.06 0.06 0.12\nBr\n0.94 0.94 0.88\nF\n0.82 0.82 0.63\nF\n0.18 0.18 0.37", "composition_energy": 0.6920000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03146", "zmatrix": "Li\nLi 1 4.3\nLi 2 3.4 1 83\nLi 1 3.4 3 56 2 180\nLi 1 2.4 4 44 3 145\nLi 2 2.4 3 85 1 67\nLi 3 2.4 2 44 6 -78\nLi 4 2.4 5 78 1 -96\nGe 1 2.7 4 51 6 -2\nGe 2 2.7 1 45 6 -124\nGe 9 2.6 3 55 2 57\nGe 4 2.7 3 45 9 -110\nN 11 1.9 10 33 2 -100\nN 9 1.9 6 58 1 -58\nN 9 1.9 12 33 4 100\nN 11 1.9 8 58 3 58\nN 11 1.9 9 48 1 -48\nN 10 1.9 2 47 6 42\nN 9 1.9 11 48 3 48\nN 12 1.9 4 47 8 -42", "atoms_params": {}, "local_env": "P2_1/c\nN (4e) [Li][Ge]1[Ge][N]1([Li])[Li].[Li]\nN (4e) [Li][Ge][N]([Ge][Li])([Li])[Li].[Li]\nLi (4e) [Li][N][Li].[Li][N].[Li][N].[Li][N]\nLi (4e) [Li][N][Li].[Li][N].[Li][N].[N].[N].[N]\nGe (4e) [N][Ge]([N])([N])[N]", "cif_p1": "data_Li2GeN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 6.68\n_cell_length_c 5.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2GeN2\n_chemical_formula_sum 'Li8 Ge4 N8'\n_cell_volume 207.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.32 0.4 0.91 1.0\n Li Li1 1 0.68 0.9 0.59 1.0\n Li Li2 1 0.68 0.6 0.09 1.0\n Li Li3 1 0.32 0.1 0.41 1.0\n Li Li4 1 0.05 0.16 0.73 1.0\n Li Li5 1 0.95 0.66 0.77 1.0\n Li Li6 1 0.95 0.84 0.27 1.0\n Li Li7 1 0.05 0.34 0.23 1.0\n Ge Ge8 1 0.65 0.36 0.57 1.0\n Ge Ge9 1 0.35 0.86 0.93 1.0\n Ge Ge10 1 0.35 0.64 0.43 1.0\n Ge Ge11 1 0.65 0.14 0.07 1.0\n N N12 1 0.23 0.85 0.6 1.0\n N N13 1 0.77 0.35 0.9 1.0\n N N14 1 0.77 0.15 0.4 1.0\n N N15 1 0.23 0.65 0.1 1.0\n N N16 1 0.3 0.38 0.55 1.0\n N N17 1 0.7 0.88 0.95 1.0\n N N18 1 0.7 0.62 0.45 1.0\n N N19 1 0.3 0.12 0.05 1.0\n", "composition": "Ge4Li8N8", "crystal_llm_rep": "5.6 6.7 5.5\n90 92 90\nLi\n0.32 0.40 0.91\nLi\n0.68 0.90 0.59\nLi\n0.68 0.60 0.09\nLi\n0.32 0.10 0.41\nLi\n0.05 0.16 0.73\nLi\n0.95 0.66 0.77\nLi\n0.95 0.84 0.27\nLi\n0.05 0.34 0.23\nGe\n0.65 0.36 0.57\nGe\n0.35 0.86 0.93\nGe\n0.35 0.64 0.43\nGe\n0.65 0.14 0.07\nN\n0.23 0.85 0.60\nN\n0.77 0.35 0.90\nN\n0.77 0.15 0.40\nN\n0.23 0.65 0.10\nN\n0.30 0.38 0.55\nN\n0.70 0.88 0.95\nN\n0.70 0.62 0.45\nN\n0.30 0.12 0.05", "composition_energy": 2.268, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03159", "zmatrix": "Ba\nBa 1 6.0\nSe 2 4.8 1 67\nSe 2 3.4 1 27 3 -78\nSe 4 3.1 1 62 2 0\nSe 5 4.5 1 74 4 -89", "atoms_params": {}, "local_env": "C2/c\nBa (2e) [Se][Se][Ba][Se][Se].[Se].[Se].[Se].[Se]\nSe (4f) [Ba][Se][Se][Ba].[Ba][Se][Ba]", "cif_p1": "data_BaSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.49\n_cell_length_c 8.79\n_cell_angle_alpha 79.58\n_cell_angle_beta 73.39\n_cell_angle_gamma 62.73\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSe2\n_chemical_formula_sum 'Ba2 Se4'\n_cell_volume 206.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.13 0.25 0.75 1.0\n Ba Ba5 1 0.87 0.75 0.25 1.0\n Se Se0 1 0.47 0.28 0.03 1.0\n Se Se1 1 0.78 0.22 0.47 1.0\n Se Se2 1 0.22 0.78 0.53 1.0\n Se Se3 1 0.53 0.72 0.97 1.0\n", "composition": "Ba2Se4", "crystal_llm_rep": "5.0 5.5 8.8\n79 73 62\nBa\n0.13 0.25 0.75\nBa\n0.87 0.75 0.25\nSe\n0.47 0.28 0.03\nSe\n0.78 0.22 0.47\nSe\n0.22 0.78 0.53\nSe\n0.53 0.72 0.97", "composition_energy": 1.8919999999999997, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-03161", "zmatrix": "Hf\nHf 1 3.3\nHf 1 3.4 2 66\nHf 2 3.4 1 66 3 -180\nSi 1 2.7 3 51 2 -59\nSi 2 2.7 4 51 1 59\nSi 1 2.7 3 54 6 77\nSi 2 2.7 4 54 5 -77", "atoms_params": {}, "local_env": "Pnma\nSi (4c) [Hf]12345[Hf]678[Hf]9%101[Hf]1%112[Si]2%12%134[Si]436[Hf]3512[Hf]184[Si]79%12[Hf]%10%11%1331\nHf (4c) [Si]1[Si][Hf]234([Si]1)[Si]1[Hf]5[Si]3[Si]4[Si]2[Hf]15", "cif_p1": "data_HfSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 5.25\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSi\n_chemical_formula_sum 'Hf4 Si4'\n_cell_volume 137.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf4 1 0.25 0.37 0.68 1.0\n Hf Hf5 1 0.75 0.63 0.32 1.0\n Hf Hf6 1 0.75 0.87 0.82 1.0\n Hf Hf7 1 0.25 0.13 0.18 1.0\n Si Si0 1 0.25 0.86 0.54 1.0\n Si Si1 1 0.75 0.14 0.46 1.0\n Si Si2 1 0.75 0.36 0.96 1.0\n Si Si3 1 0.25 0.64 0.04 1.0\n", "composition": "Hf4Si4", "crystal_llm_rep": "3.8 5.3 6.9\n90 90 90\nHf\n0.25 0.37 0.68\nHf\n0.75 0.63 0.32\nHf\n0.75 0.87 0.82\nHf\n0.25 0.13 0.18\nSi\n0.25 0.86 0.54\nSi\n0.75 0.14 0.46\nSi\n0.75 0.36 0.96\nSi\n0.25 0.64 0.04", "composition_energy": 0.8295145631067962, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03165", "zmatrix": "Yb\nYb 1 3.7\nZn 1 3.1 2 57\nZn 2 3.1 1 57 3 -180\nZn 4 2.6 1 62 2 -74\nZn 3 2.6 2 62 1 74", "atoms_params": {}, "local_env": "Imma\nYb (2e) [Zn@@]123[Zn@]45[Yb]6789[Zn]%10%114[Zn]4%123[Yb]3%13%141[Zn]1%152[Zn]256[Yb]5%10%12%15[Zn]6%10%12%14[Zn@]43[Yb@@]3%10[Zn@@]8%11[Zn]4953[Zn@@]72[Yb@@]%124[Zn@@]%1316\nZn (4h) [Zn]1234[Yb@]56[Yb]783[Zn]39%102[Zn]267[Yb]67%10[Zn]%10%113[Yb@@]1([Yb]45%10[Yb@]27%11)[Zn@@]896", "cif_p1": "data_YbZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 79.01\n_cell_angle_beta 66.43\n_cell_angle_gamma 66.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbZn2\n_chemical_formula_sum 'Yb2 Zn4'\n_cell_volume 123.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb4 1 0.55 0.7 0.2 1.0\n Yb Yb5 1 0.45 0.3 0.8 1.0\n Zn Zn0 1 0.84 0.72 0.6 1.0\n Zn Zn1 1 0.16 0.28 0.4 1.0\n Zn Zn2 1 0.84 0.1 0.22 1.0\n Zn Zn3 1 0.16 0.9 0.78 1.0\n", "composition": "Yb2Zn4", "crystal_llm_rep": "4.6 5.7 5.7\n79 66 66\nYb\n0.55 0.70 0.20\nYb\n0.45 0.30 0.80\nZn\n0.84 0.72 0.60\nZn\n0.16 0.28 0.40\nZn\n0.84 0.10 0.22\nZn\n0.16 0.90 0.78", "composition_energy": 0.9520000000000001, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-03187", "zmatrix": "Ba\nBa 1 4.4\nPd 1 4.2 2 58\nPd 1 4.2 2 58 3 78\nF 1 2.7 3 53 4 -137\nF 2 2.7 3 75 1 -79\nF 2 2.7 6 120 4 -121\nF 2 2.7 7 76 6 64\nF 4 2.0 1 33 2 125\nF 3 2.0 1 33 2 12\nF 1 2.7 5 76 9 -64\nF 2 2.7 1 35 10 180", "atoms_params": {}, "local_env": "I4/mcm\nBa (2a) F[Ba]F.[F].[F].[F].[F].[F].[F]\nPd (2d) F[Pd](F)(F)F\nF (8l) F[Pd].[Ba][Ba]", "cif_p1": "data_BaPdF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 7.09\n_cell_angle_alpha 116.29\n_cell_angle_beta 116.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPdF4\n_chemical_formula_sum 'Ba2 Pd2 F8'\n_cell_volume 218.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba10 1 0.75 0.75 0.5 1.0\n Ba Ba11 1 0.25 0.25 0.5 1.0\n Pd Pd8 1 0.5 0.0 0.0 1.0\n Pd Pd9 1 0.0 0.5 0.0 1.0\n F F0 1 0.97 0.47 0.26 1.0\n F F1 1 0.71 0.21 0.74 1.0\n F F2 1 0.03 0.53 0.74 1.0\n F F3 1 0.21 0.03 0.74 1.0\n F F4 1 0.29 0.79 0.26 1.0\n F F5 1 0.47 0.29 0.26 1.0\n F F6 1 0.79 0.97 0.26 1.0\n F F7 1 0.53 0.71 0.74 1.0\n", "composition": "Ba2F8Pd2", "crystal_llm_rep": "6.3 6.3 7.1\n116 116 89\nBa\n0.75 0.75 0.50\nBa\n0.25 0.25 0.50\nPd\n0.50 0.00 0.00\nPd\n0.00 0.50 0.00\nF\n0.97 0.47 0.26\nF\n0.71 0.21 0.74\nF\n0.03 0.53 0.74\nF\n0.21 0.03 0.74\nF\n0.29 0.79 0.26\nF\n0.47 0.29 0.26\nF\n0.79 0.97 0.26\nF\n0.53 0.71 0.74", "composition_energy": 1.2240000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03204", "zmatrix": "Tb\nGa 1 3.2\nGa 2 2.4 1 68", "atoms_params": {}, "local_env": "P6/mmm\nTb (1a) [Ga]1=[Ga][Ga]2[Tb@@]3([Ga]1[Ga]=[Ga]2)[Ga]1[Ga]=[Ga][Ga]3[Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Tb]45[Tb]673[Ga]2[Tb]234[Ga]1[Tb]62[Tb]7[Tb]53", "cif_p1": "data_TbGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbGa2\n_chemical_formula_sum 'Tb1 Ga2'\n_cell_volume 63.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", "composition": "Ga2Tb", "crystal_llm_rep": "4.2 4.2 4.1\n90 90 119\nTb\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", "composition_energy": 0.837, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03208", "zmatrix": "Ga\nGa 1 3.7\nCu 1 2.6 2 45\nCu 1 2.6 2 45 3 -91\nCu 1 2.6 4 61 3 -71\nCu 4 2.6 2 60 1 55\nCu 3 2.6 2 60 1 -55\nCu 2 2.6 7 61 6 71", "atoms_params": {}, "local_env": "P6_3/mmc\nGa (2d) [Ga]12[Cu]345[Cu]671[Cu]123[Cu@@]23[Cu@@]86[Cu@@]67[Cu@@]75[Cu@@]54[Cu@@]12[Cu@@]13[Cu@]75[Cu@]861\nCu (6h) [Cu]12[Cu]3[Ga]1[Cu]145[Ga]6[Cu]78([Ga]23)[Cu]2391[Cu]467[Cu]149[Cu@]52[Ga]4[Cu@]831", "cif_p1": "data_GaCu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCu3\n_chemical_formula_sum 'Ga2 Cu6'\n_cell_volume 99.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.33 0.67 0.75 1.0\n Ga Ga1 1 0.67 0.33 0.25 1.0\n Cu Cu2 1 0.17 0.33 0.25 1.0\n Cu Cu3 1 0.67 0.83 0.25 1.0\n Cu Cu4 1 0.17 0.83 0.25 1.0\n Cu Cu5 1 0.83 0.67 0.75 1.0\n Cu Cu6 1 0.33 0.17 0.75 1.0\n Cu Cu7 1 0.83 0.17 0.75 1.0\n", "composition": "Cu6Ga2", "crystal_llm_rep": "5.2 5.2 4.2\n90 90 119\nGa\n0.33 0.67 0.75\nGa\n0.67 0.33 0.25\nCu\n0.17 0.33 0.25\nCu\n0.67 0.83 0.25\nCu\n0.17 0.83 0.25\nCu\n0.83 0.67 0.75\nCu\n0.33 0.17 0.75\nCu\n0.83 0.17 0.75", "composition_energy": 0.86, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03215", "zmatrix": "Sc\nSc 1 5.0\nSc 2 5.3 1 80\nSc 3 6.7 2 79 1 117\nSc 2 3.5 3 66 1 -77\nSc 2 3.3 5 62 4 13\nSc 1 3.4 3 11 5 -26\nSc 3 3.4 6 39 2 -136\nSc 8 2.9 4 35 3 -21\nSc 7 2.9 3 65 2 -53\nSi 5 2.7 9 54 4 -16\nSi 2 2.7 6 53 8 -26\nSi 7 2.8 10 59 2 -62\nSi 5 2.7 7 54 1 16\nSi 7 2.8 9 36 5 84\nSi 8 2.8 9 59 6 -62", "atoms_params": {}, "local_env": "P6_3/mcm\nSc (4d) [Sc]12345[Si]678[Sc]9%10%11[Si]%12%134[Sc]47%10[Si]7%101[Sc]1%1484[Si]482[Sc]261[Si]159[Sc]582[Si]263[Sc]%127([Sc]%10%1442)[Sc]%11%13156\nSi (6g) [Sc]123[Sc]4567[Sc]89%101[Sc]1%112[Si]2%1269[Sc]634[Sc]372[Sc]58[Sc]%101%12[Sc]%1163\nSc (6g) [Si][Sc]1234[Si]5[Sc@]67[Si@@]84[Sc@]49[Si]1[Sc@]14[Sc]42([Si@@]31[Sc@]564)[Sc@]789", "cif_p1": "data_Sc5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.9\n_cell_length_b 7.9\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc5Si3\n_chemical_formula_sum 'Sc10 Si6'\n_cell_volume 315.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc6 1 0.0 0.76 0.75 1.0\n Sc Sc7 1 0.0 0.24 0.25 1.0\n Sc Sc8 1 0.76 0.76 0.25 1.0\n Sc Sc9 1 0.76 0.0 0.75 1.0\n Sc Sc10 1 0.24 0.24 0.75 1.0\n Sc Sc11 1 0.24 0.0 0.25 1.0\n Sc Sc12 1 0.33 0.67 0.5 1.0\n Sc Sc13 1 0.67 0.33 0.0 1.0\n Sc Sc14 1 0.67 0.33 0.5 1.0\n Sc Sc15 1 0.33 0.67 0.0 1.0\n Si Si0 1 0.4 0.0 0.75 1.0\n Si Si1 1 0.4 0.4 0.25 1.0\n Si Si2 1 0.0 0.6 0.25 1.0\n Si Si3 1 0.0 0.4 0.75 1.0\n Si Si4 1 0.6 0.6 0.75 1.0\n Si Si5 1 0.6 0.0 0.25 1.0\n", "composition": "Sc10Si6", "crystal_llm_rep": "7.9 7.9 5.8\n90 90 119\nSc\n0.00 0.76 0.75\nSc\n0.00 0.24 0.25\nSc\n0.76 0.76 0.25\nSc\n0.76 0.00 0.75\nSc\n0.24 0.24 0.75\nSc\n0.24 0.00 0.25\nSc\n0.33 0.67 0.50\nSc\n0.67 0.33 0.00\nSc\n0.67 0.33 0.50\nSc\n0.33 0.67 0.00\nSi\n0.40 0.00 0.75\nSi\n0.40 0.40 0.25\nSi\n0.00 0.60 0.25\nSi\n0.00 0.40 0.75\nSi\n0.60 0.60 0.75\nSi\n0.60 0.00 0.25", "composition_energy": 1.0022718446601941, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03220", "zmatrix": "Sc\nSc 1 3.1\nSc 1 3.1 2 60\nSc 2 3.2 1 90 3 126\nSc 4 3.1 1 46 2 180\nSc 4 3.1 5 60 2 -126\nHg 2 3.2 3 61 1 -71\nHg 5 3.2 4 61 6 -71", "atoms_params": {}, "local_env": "P6_3/mmc\nHg (2d) [Sc]1234[Sc]567[Sc]891[Hg]1%1045[Sc]45%11[Sc@@]%122[Sc@@]34[Sc@]27[Sc@]36[Sc@]48[Sc@]9%12[Sc]154[Sc]%10%1123\nSc (6h) [Sc]12345[Hg]678[Sc]9%103[Sc]3%112[Hg]2%121[Sc@]1%13[Sc@@]6([Sc@]67[Hg]5%10%11[Sc@]216)[Sc@@]18[Hg]493[Sc@@]%12%131", "cif_p1": "data_Sc3Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.35\n_cell_length_b 6.35\n_cell_length_c 5.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3Hg\n_chemical_formula_sum 'Sc6 Hg2'\n_cell_volume 182.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.17 0.34 0.25 1.0\n Sc Sc1 1 0.66 0.83 0.25 1.0\n Sc Sc2 1 0.17 0.83 0.25 1.0\n Sc Sc3 1 0.83 0.66 0.75 1.0\n Sc Sc4 1 0.34 0.17 0.75 1.0\n Sc Sc5 1 0.83 0.17 0.75 1.0\n Hg Hg6 1 0.33 0.67 0.75 1.0\n Hg Hg7 1 0.67 0.33 0.25 1.0\n", "composition": "Hg2Sc6", "crystal_llm_rep": "6.4 6.4 5.2\n90 90 120\nSc\n0.17 0.34 0.25\nSc\n0.66 0.83 0.25\nSc\n0.17 0.83 0.25\nSc\n0.83 0.66 0.75\nSc\n0.34 0.17 0.75\nSc\n0.83 0.17 0.75\nHg\n0.33 0.67 0.75\nHg\n0.67 0.33 0.25", "composition_energy": 0.884, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03222", "zmatrix": "Sc\nSc 1 4.1\nZn 2 2.8 1 47\nZn 2 2.8 1 47 3 97\nZn 4 2.7 1 59 2 -60\nZn 3 2.7 1 59 2 60\nZn 1 2.8 5 66 6 73\nZn 2 2.8 4 66 3 73", "atoms_params": {}, "local_env": "P6_3/mmc\nSc (2d) [Zn]12[Zn]3[Zn]1[Sc]14([Zn]23)([Zn]2[Zn]3[Zn]1[Zn]23)[Zn]1[Zn]2[Zn]4[Zn]12\nZn (6h) [Zn]12[Sc@]34[Zn]5[Sc@]61[Zn]178[Zn]9%106[Sc@]62[Zn]2%113[Zn]3%124[Sc@]51[Zn]18%12[Zn]962[Zn]7%10%1131", "cif_p1": "data_ScZn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.91\n_cell_length_b 5.91\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScZn3\n_chemical_formula_sum 'Sc2 Zn6'\n_cell_volume 132.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.33 0.67 0.75 1.0\n Sc Sc1 1 0.67 0.33 0.25 1.0\n Zn Zn2 1 0.84 0.68 0.75 1.0\n Zn Zn3 1 0.32 0.16 0.75 1.0\n Zn Zn4 1 0.16 0.32 0.25 1.0\n Zn Zn5 1 0.68 0.84 0.25 1.0\n Zn Zn6 1 0.16 0.84 0.25 1.0\n Zn Zn7 1 0.84 0.16 0.75 1.0\n", "composition": "Sc2Zn6", "crystal_llm_rep": "5.9 5.9 4.4\n90 90 119\nSc\n0.33 0.67 0.75\nSc\n0.67 0.33 0.25\nZn\n0.84 0.68 0.75\nZn\n0.32 0.16 0.75\nZn\n0.16 0.32 0.25\nZn\n0.68 0.84 0.25\nZn\n0.16 0.84 0.25\nZn\n0.84 0.16 0.75", "composition_energy": 0.782, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03223", "zmatrix": "Ac\nAc 1 4.9\nHg 1 3.4 2 47\nHg 1 3.4 2 47 3 -98\nHg 1 3.4 3 67 4 74\nHg 4 3.3 2 59 1 61\nHg 3 3.3 2 59 1 -61\nHg 2 3.4 6 67 7 -74", "atoms_params": {}, "local_env": "P6_3/mmc\nAc (2d) [Hg][Ac]([Hg])([Hg])([Hg])([Hg])[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]\nHg (6h) [Hg][Ac]123[Hg][Ac]456[Hg]2[Ac]27([Hg]1)[Hg]34[Ac]([Hg]5)([Hg]62)([Hg]7)[Hg]", "cif_p1": "data_AcHg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.14\n_cell_length_b 7.14\n_cell_length_c 5.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AcHg3\n_chemical_formula_sum 'Ac2 Hg6'\n_cell_volume 230.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.33 0.67 0.75 1.0\n Ac Ac1 1 0.67 0.33 0.25 1.0\n Hg Hg2 1 0.16 0.32 0.25 1.0\n Hg Hg3 1 0.68 0.84 0.25 1.0\n Hg Hg4 1 0.16 0.84 0.25 1.0\n Hg Hg5 1 0.84 0.68 0.75 1.0\n Hg Hg6 1 0.32 0.16 0.75 1.0\n Hg Hg7 1 0.84 0.16 0.75 1.0\n", "composition": "Ac2Hg6", "crystal_llm_rep": "7.1 7.1 5.2\n90 90 120\nAc\n0.33 0.67 0.75\nAc\n0.67 0.33 0.25\nHg\n0.16 0.32 0.25\nHg\n0.68 0.84 0.25\nHg\n0.16 0.84 0.25\nHg\n0.84 0.68 0.75\nHg\n0.32 0.16 0.75\nHg\n0.84 0.16 0.75", "composition_energy": 2.3760000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03226", "zmatrix": "Re\nRe 1 2.9\nRe 1 2.9 2 60\nRe 3 4.9 2 73 1 151\nRe 3 2.7 4 31 2 121\nRe 2 2.7 5 47 4 45\nPd 1 2.8 2 59 3 -69\nPd 5 2.8 4 59 6 -69", "atoms_params": {}, "local_env": "P6_3/mmc\nPd (2d) [Re]1234[Re]567[Re]891[Pd]1%1045[Re]45%11[Re@@]%122[Re@@]34[Re@]27[Re@]36[Re@]48[Re@]9%12[Re]154[Re]%10%1123\nRe (6h) [Re@@]123[Re@@]45[Pd@@]61[Re]178[Pd@@]95[Re]5%10%11[Pd@@]24[Re]245[Pd@@]53[Re]361[Re]125[Re]79%10[Re]8%11431", "cif_p1": "data_Re3Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3Pd\n_chemical_formula_sum 'Re6 Pd2'\n_cell_volume 119.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.84 0.16 0.75 1.0\n Re Re1 1 0.32 0.16 0.75 1.0\n Re Re2 1 0.84 0.68 0.75 1.0\n Re Re3 1 0.16 0.84 0.25 1.0\n Re Re4 1 0.68 0.84 0.25 1.0\n Re Re5 1 0.16 0.32 0.25 1.0\n Pd Pd6 1 0.67 0.33 0.25 1.0\n Pd Pd7 1 0.33 0.67 0.75 1.0\n", "composition": "Pd2Re6", "crystal_llm_rep": "5.6 5.6 4.4\n90 90 119\nRe\n0.84 0.16 0.75\nRe\n0.32 0.16 0.75\nRe\n0.84 0.68 0.75\nRe\n0.16 0.84 0.25\nRe\n0.68 0.84 0.25\nRe\n0.16 0.32 0.25\nPd\n0.67 0.33 0.25\nPd\n0.33 0.67 0.75", "composition_energy": 0.492, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03230", "zmatrix": "Re\nRe 1 2.9\nRe 2 2.9 1 60\nRe 2 2.7 1 90 3 125\nRe 1 2.7 4 47 2 -180\nRe 4 2.9 5 60 1 -125\nPt 1 2.8 2 58 3 -69\nPt 6 2.8 4 58 5 69", "atoms_params": {}, "local_env": "P6_3/mmc\nPt (2d) [Re]1234[Re]567[Re]891[Pt]1%1045[Re]45%11[Re@@]%122[Re@@]34[Re@]27[Re@]36[Re@]48[Re@]9%12[Re]154[Re]%10%1123\nRe (6h) [Re@@]123[Re@@]45[Pt@]61[Re]178[Pt@]95[Re]5%10%11[Pt@@]24[Re]245[Pt@]53[Re]361[Re]125[Re]79%10[Re]8%11431", "cif_p1": "data_Re3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3Pt\n_chemical_formula_sum 'Re6 Pt2'\n_cell_volume 120.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.16 0.32 0.25 1.0\n Re Re1 1 0.68 0.84 0.25 1.0\n Re Re2 1 0.16 0.84 0.25 1.0\n Re Re3 1 0.84 0.68 0.75 1.0\n Re Re4 1 0.32 0.16 0.75 1.0\n Re Re5 1 0.84 0.16 0.75 1.0\n Pt Pt6 1 0.33 0.67 0.75 1.0\n Pt Pt7 1 0.67 0.33 0.25 1.0\n", "composition": "Pt2Re6", "crystal_llm_rep": "5.6 5.6 4.4\n90 90 120\nRe\n0.16 0.32 0.25\nRe\n0.68 0.84 0.25\nRe\n0.16 0.84 0.25\nRe\n0.84 0.68 0.75\nRe\n0.32 0.16 0.75\nRe\n0.84 0.16 0.75\nPt\n0.33 0.67 0.75\nPt\n0.67 0.33 0.25", "composition_energy": 0.556, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03240", "zmatrix": "Pa\nPa 1 4.2\nPd 1 3.0 2 86\nPd 2 2.9 3 30 1 90\nPd 2 2.9 4 61 3 0\nPd 2 3.0 1 86 4 -136\nPd 1 2.9 6 30 5 -60\nPd 1 2.9 7 61 6 0", "atoms_params": {}, "local_env": "P6_3/mmc\nPa (2d) [Pd]1234[Pd]567[Pd]82[Pd]29[Pd]%10%111[Pa]1%1246[Pd]467[Pd]89[Pd]7%126[Pd]2%101[Pd]1%11[Pd]35[Pd]471\nPd (6h) [Pd]1234[Pd]567[Pd]89%101[Pa]1%112[Pd]2%12%10[Pd]%10%139[Pa]78([Pd@@]7%10[Pa@@]35[Pd@]%11%127)[Pd@]3%13[Pa@@]46[Pd@@]123", "cif_p1": "data_PaPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PaPd3\n_chemical_formula_sum 'Pa2 Pd6'\n_cell_volume 144.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.67 0.33 0.25 1.0\n Pa Pa1 1 0.33 0.67 0.75 1.0\n Pd Pd2 1 0.84 0.16 0.75 1.0\n Pd Pd3 1 0.33 0.16 0.75 1.0\n Pd Pd4 1 0.84 0.67 0.75 1.0\n Pd Pd5 1 0.16 0.84 0.25 1.0\n Pd Pd6 1 0.67 0.84 0.25 1.0\n Pd Pd7 1 0.16 0.33 0.25 1.0\n", "composition": "Pa2Pd6", "crystal_llm_rep": "5.7 5.7 5.1\n90 90 120\nPa\n0.67 0.33 0.25\nPa\n0.33 0.67 0.75\nPd\n0.84 0.16 0.75\nPd\n0.33 0.16 0.75\nPd\n0.84 0.67 0.75\nPd\n0.16 0.84 0.25\nPd\n0.67 0.84 0.25\nPd\n0.16 0.33 0.25", "composition_energy": 0.33199999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03241", "zmatrix": "Pa\nPa 1 3.1\nPa 1 3.1 2 60\nSi 3 3.1 1 60 2 71", "atoms_params": {}, "local_env": "Pm-3m\nSi (1a) [Si]12345[Pa]678[Pa]9%103[Pa@]37[Pa]7%112[Pa]2%121[Pa]1%13%144[Pa]456([Pa@@]81[Pa@@]3%11%14)[Pa@@]%12%13[Pa@@]%104[Pa@]972\nPa (3c) [Si@]123[Pa@]45[Pa]672[Si]289[Pa]%10%111[Pa]1%123[Si@]34[Pa]4%13%145[Pa]68%111[Pa]1%123%13[Pa@@]2%10[Si@]%141[Pa@]794", "cif_p1": "data_Pa3Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pa3Si\n_chemical_formula_sum 'Pa3 Si1'\n_cell_volume 87.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 1.0 0.5 0.5 1.0\n Pa Pa1 1 0.5 1.0 0.5 1.0\n Pa Pa2 1 0.5 0.5 0.0 1.0\n Si Si3 1 1.0 1.0 0.0 1.0\n", "composition": "Pa3Si", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nPa\n1.00 0.50 0.50\nPa\n0.50 1.00 0.50\nPa\n0.50 0.50 0.00\nSi\n1.00 1.00 0.00", "composition_energy": 0.20137864077669904, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03242", "zmatrix": "Pm\nPd 1 3.0\nPd 1 3.0 2 60\nPd 1 3.0 2 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nPm (1a) [Pd]1234[Pd@@]56[Pd@@]71[Pd]189[Pm]%10%11%124[Pd]4%133[Pd@@]32[Pd@]25[Pd@@]61[Pd]19%12[Pd@]32[Pd]%11%131[Pd]78%104\nPd (3c) [Pm@@]123[Pd@]45[Pd@]63[Pm]378[Pd@]92[Pd@@]21[Pm@@]15[Pd]5%104[Pd]467[Pm]675[Pd]521[Pd]396[Pd]8%10475", "cif_p1": "data_PmPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PmPd3\n_chemical_formula_sum 'Pm1 Pd3'\n_cell_volume 73.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", "composition": "Pd3Pm", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nPm\n0.00 0.00 0.00\nPd\n0.00 0.50 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00", "composition_energy": 0.15300000000000002, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03248", "zmatrix": "Pa\nCo 1 4.7\nCo 2 2.7 1 73\nCo 3 2.7 2 60 1 -80", "atoms_params": {}, "local_env": "Pm-3m\nPa (1b) [Co@]123[Co@]45[Co]673[Pa]389%10[Co]%11%121[Co]123[Co@]26[Co@]31[Co]19%12[Co@@]4%11[Co]458[Co]7%102[Co@@]314\nCo (3d) [Co@@]123[Co@]45[Pa]6783[Pa]39%104[Co]4%115[Co@@]51[Pa]1%12%132[Pa]2%1445[Co@@]41[Co]7%13([Co]63%11%122)[Co@]89[Co@]%10%144", "cif_p1": "data_PaCo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PaCo3\n_chemical_formula_sum 'Pa1 Co3'\n_cell_volume 55.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pa Pa0 1 0.0 1.0 0.0 1.0\n Co Co1 1 0.5 0.0 0.5 1.0\n Co Co2 1 0.5 0.5 1.0 1.0\n Co Co3 1 1.0 0.5 0.5 1.0\n", "composition": "Co3Pa", "crystal_llm_rep": "3.8 3.8 3.8\n89 89 89\nPa\n0.00 1.00 0.00\nCo\n0.50 0.00 0.50\nCo\n0.50 0.50 1.00\nCo\n1.00 0.50 0.50", "composition_energy": 0.064, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03250", "zmatrix": "Yb\nYb 1 3.9\nYb 1 5.6 2 113\nYb 3 3.9 1 67 2 0\nSi 2 3.8 1 72 4 63\nSi 4 3.0 3 49 1 -43\nSi 1 3.0 2 49 4 43\nSi 3 3.8 7 44 4 118\nPt 6 2.5 3 77 4 146\nPt 6 2.5 9 66 1 25\nPt 5 2.5 6 41 4 57\nPt 7 2.5 5 16 6 8\nPt 6 2.5 8 16 7 -8\nPt 8 2.5 7 41 13 -114\nPt 7 2.5 4 54 12 -98\nPt 7 2.5 15 66 2 -81", "atoms_params": {}, "local_env": "Pnma\nYb (4c) [Pt]12[Pt]3[Si]452[Yb]2678[Pt@]91[Pt@@]1%10[Si]%1169[Pt@@]32[Pt@@]1%11[Pt@]17[Pt@]25[Pt@]34[Pt]%10[Si]8123\nSi (4c) [Yb]123[Pt]456[Pt]783[Yb]394[Pt]4%106[Pt]6%111[Pt]1%122[Si]5746[Pt]89%12[Yb]3%10%111\nPt (8d) [Pt]12[Si@]34[Yb]567[Yb]892[Yb]2%101[Pt]1%11%124[Pt]435[Yb]357[Pt]21([Si]8%10%11[Pt@]693)[Si@]%1245", "cif_p1": "data_YbSiPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.31\n_cell_length_b 6.93\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbSiPt2\n_chemical_formula_sum 'Yb4 Si4 Pt8'\n_cell_volume 280.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.48 0.75 0.13 1.0\n Yb Yb1 1 0.98 0.75 0.37 1.0\n Yb Yb2 1 0.02 0.25 0.63 1.0\n Yb Yb3 1 0.52 0.25 0.87 1.0\n Si Si4 1 0.88 0.25 0.13 1.0\n Si Si5 1 0.38 0.25 0.37 1.0\n Si Si6 1 0.62 0.75 0.63 1.0\n Si Si7 1 0.12 0.75 0.87 1.0\n Pt Pt8 1 0.17 0.05 0.1 1.0\n Pt Pt9 1 0.17 0.45 0.1 1.0\n Pt Pt10 1 0.67 0.05 0.4 1.0\n Pt Pt11 1 0.67 0.45 0.4 1.0\n Pt Pt12 1 0.33 0.55 0.6 1.0\n Pt Pt13 1 0.33 0.95 0.6 1.0\n Pt Pt14 1 0.83 0.55 0.9 1.0\n Pt Pt15 1 0.83 0.95 0.9 1.0\n", "composition": "Pt8Si4Yb4", "crystal_llm_rep": "7.3 6.9 5.5\n90 90 90\nYb\n0.48 0.75 0.13\nYb\n0.98 0.75 0.37\nYb\n0.02 0.25 0.63\nYb\n0.52 0.25 0.87\nSi\n0.88 0.25 0.13\nSi\n0.38 0.25 0.37\nSi\n0.62 0.75 0.63\nSi\n0.12 0.75 0.87\nPt\n0.17 0.05 0.10\nPt\n0.17 0.45 0.10\nPt\n0.67 0.05 0.40\nPt\n0.67 0.45 0.40\nPt\n0.33 0.55 0.60\nPt\n0.33 0.95 0.60\nPt\n0.83 0.55 0.90\nPt\n0.83 0.95 0.90", "composition_energy": 2.0935145631067966, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03259", "zmatrix": "Hf\nPd 1 2.8\nPd 2 2.9 1 89\nPd 2 2.8 1 61 3 125\nPd 4 2.8 1 60 2 72\nPd 5 2.8 3 60 2 71", "atoms_params": {}, "local_env": "Cmmm\nHf (1a) [Pd@@]123[Pd@]45[Pd]673[Hf]389%10[Pd]%11%122[Pd@@]21[Pd@]14[Pd]453[Pd@@]37[Pd]69%12[Pd@]5%11[Pd]821[Pd]%10435\nPd (1c) [Pd@@]123[Hf@]45[Pd]673[Pd]389%10[Pd]%11%122[Hf@]21[Pd]143[Pd]358[Hf@]47[Pd]6%10%12[Hf@]5%11[Pd]921[Pd@]345\nPd (2i) [Pd]1234[Pd]5678[Hf]9%101[Pd@]14[Pd@@]4%11[Pd@@]%123[Hf]325[Pd]269[Pd]573[Pd@]4%12[Pd@]35[Pd]8%102[Pd@]1%113\nPd (2j) [Pd]1234[Pd@]56[Pd@]73[Pd]389[Pd@]%102[Pd@]21[Pd]1%115[Pd]5%1243[Hf]38%10[Pd@]2%11[Pd]2%123[Pd@]61[Hf]7952", "cif_p1": "data_HfPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 6.25\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 108.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPd5\n_chemical_formula_sum 'Hf1 Pd5'\n_cell_volume 96.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.66 0.33 0.0 1.0\n Pd Pd2 1 0.34 0.67 0.0 1.0\n Pd Pd3 1 0.5 0.0 0.5 1.0\n Pd Pd4 1 0.17 0.33 0.5 1.0\n Pd Pd5 1 0.83 0.67 0.5 1.0\n", "composition": "HfPd5", "crystal_llm_rep": "4.0 6.3 4.0\n90 90 108\nHf\n0.00 0.00 0.00\nPd\n0.66 0.33 0.00\nPd\n0.34 0.67 0.00\nPd\n0.50 0.00 0.50\nPd\n0.17 0.33 0.50\nPd\n0.83 0.67 0.50", "composition_energy": 0.31199999999999994, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-03264", "zmatrix": "Tm\nTm 1 3.6\nTm 1 3.6 2 60\nAl 1 3.1 3 56 2 -130\nAl 2 3.1 1 56 4 -91\nAl 3 3.1 2 56 4 -92\nCu 5 2.6 1 59 2 104\nCu 6 2.7 3 58 4 87\nCu 5 2.7 6 30 4 0", "atoms_params": {}, "local_env": "P-62m\nCu (1a) [Al]12[Tm]34[Al]5[Tm]61[Al]1[Cu]7825[Al]3[Tm]1([Al]47)[Al]68\nCu (2d) [Tm]1234[Tm]567[Al]891[Tm]1%104[Tm]4%11%123[Al]325[Tm]2574[Tm]4681[Cu]9%1132[Al]%10%1254\nTm (3f) [Al]1[Cu]2[Al][Cu]345[Tm]672([Cu]1[Al]3)[Al]([Cu]6[Al]5)[Cu]7[Al]4\nAl (3g) [Al]12345[Cu]678[Tm]9%10%112[Cu]2%121[Tm]1369[Tm]367[Cu]795[Tm]521[Tm]1%11%12[Cu]24([Tm]8%103[Al]692)[Al]751", "cif_p1": "data_TmAlCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.0\n_cell_length_b 7.0\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmAlCu\n_chemical_formula_sum 'Tm3 Al3 Cu3'\n_cell_volume 166.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.59 0.0 0.5 1.0\n Tm Tm1 1 1.0 0.59 0.5 1.0\n Tm Tm2 1 0.41 0.41 0.5 1.0\n Al Al3 1 0.24 0.0 0.0 1.0\n Al Al4 1 1.0 0.24 0.0 1.0\n Al Al5 1 0.76 0.76 0.0 1.0\n Cu Cu6 1 1.0 0.0 0.5 1.0\n Cu Cu7 1 0.33 0.67 0.0 1.0\n Cu Cu8 1 0.67 0.33 0.0 1.0\n", "composition": "Al3Cu3Tm3", "crystal_llm_rep": "7.0 7.0 3.9\n90 90 120\nTm\n0.59 0.00 0.50\nTm\n1.00 0.59 0.50\nTm\n0.41 0.41 0.50\nAl\n0.24 0.00 0.00\nAl\n1.00 0.24 0.00\nAl\n0.76 0.76 0.00\nCu\n1.00 0.00 0.50\nCu\n0.33 0.67 0.00\nCu\n0.67 0.33 0.00", "composition_energy": 1.5479999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03265", "zmatrix": "Y\nTe 1 3.1", "atoms_params": {}, "local_env": "P-6m2\nY (1c) [Te][Y]([Te])([Te])([Te])([Te])[Te]\nTe (1f) [Te]1[Y@]23[Y@@]41[Y]3[Y]1[Y]2[Y]41", "cif_p1": "data_YTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTe\n_chemical_formula_sum 'Y1 Te1'\n_cell_volume 59.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.33 0.67 0.25 1.0\n Te Te1 1 0.67 0.33 0.75 1.0\n", "composition": "TeY", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 120\nY\n0.33 0.67 0.25\nTe\n0.67 0.33 0.75", "composition_energy": 0.47000000000000003, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03267", "zmatrix": "Y\nY 1 5.6\nCo 1 4.9 2 57\nCo 2 4.9 1 57 3 180", "atoms_params": {}, "local_env": "R-3m\nY (2c) [Y]1234[Y]567[Y]82[Y]29[Y]%10%111[Co]1%123[Co]345[Co]457[Y]7%136[Y]89[Y]687[Y]72%10[Co]2%111[Y]1%1234[Co]5%136[Co]8721\nCo (2c) [Y]1234[Y]567[Y]891[Co]1%102[Y]2%11%124[Co]435[Y]3572[Co]268[Y]91%113[Co]%10%12452", "cif_p1": "data_YCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 7.21\n_cell_angle_alpha 105.74\n_cell_angle_beta 74.26\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCo\n_chemical_formula_sum 'Y2 Co2'\n_cell_volume 90.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.91 0.09 0.26 1.0\n Y Y1 1 0.09 0.91 0.74 1.0\n Co Co2 1 0.33 0.67 0.0 1.0\n Co Co3 1 0.67 0.33 1.0 1.0\n", "composition": "Co2Y2", "crystal_llm_rep": "3.9 3.9 7.2\n105 74 120\nY\n0.91 0.09 0.26\nY\n0.09 0.91 0.74\nCo\n0.33 0.67 0.00\nCo\n0.67 0.33 1.00", "composition_energy": 0.17200000000000001, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-03270", "zmatrix": "Y\nY 1 4.3\nAl 1 3.1 2 47\nAl 1 3.1 2 47 3 -103\nAl 1 3.1 3 70 4 75\nAl 4 2.8 2 62 1 62\nAl 3 2.8 2 62 1 -62\nAl 2 3.1 6 70 7 -75", "atoms_params": {}, "local_env": "P6_3/mmc\nY (2d) [Al]12[Al]3[Al]1[Y]14([Al]23)([Al]2[Al]3[Al]1[Al]23)[Al]1[Al]2[Al]4[Al]12\nAl (6h) [Al]12[Y@@]34[Al]5[Y@@]61[Al]178[Al]9%106[Y@]62[Al]2%113[Al]3%124[Y@]51[Al]18%12[Al]962[Al]7%10%1131", "cif_p1": "data_YAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.27\n_cell_length_b 6.27\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAl3\n_chemical_formula_sum 'Y2 Al6'\n_cell_volume 157.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.33 0.67 0.75 1.0\n Y Y1 1 0.67 0.33 0.25 1.0\n Al Al2 1 0.15 0.29 0.25 1.0\n Al Al3 1 0.71 0.85 0.25 1.0\n Al Al4 1 0.15 0.85 0.25 1.0\n Al Al5 1 0.85 0.71 0.75 1.0\n Al Al6 1 0.29 0.15 0.75 1.0\n Al Al7 1 0.85 0.15 0.75 1.0\n", "composition": "Al6Y2", "crystal_llm_rep": "6.3 6.3 4.6\n90 90 120\nY\n0.33 0.67 0.75\nY\n0.67 0.33 0.25\nAl\n0.15 0.29 0.25\nAl\n0.71 0.85 0.25\nAl\n0.15 0.85 0.25\nAl\n0.85 0.71 0.75\nAl\n0.29 0.15 0.75\nAl\n0.85 0.15 0.75", "composition_energy": 3.1739999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03282", "zmatrix": "Ac\nAg 1 3.4", "atoms_params": {}, "local_env": "Pm-3m\nAc (1a) [Ag]12[Ac@]34[Ag]5[Ac@]61[Ag@@]17[Ac@]85[Ag@@]53[Ac]39%101[Ag@@]14[Ac@@]42[Ag@@]63[Ac@@]27[Ag@@]94[Ac@@]51[Ag@]8%102\nAg (1b) [Ac]12345[Ag@]67[Ac]89%105[Ag@@]52[Ac]2%11%124[Ag@]41[Ac]1%137[Ag]7382[Ac@]26[Ag@@]3%10[Ac]95%117[Ag@]5%12[Ac]641[Ag@@]%132[Ac@@]356", "cif_p1": "data_AcAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AcAg\n_chemical_formula_sum 'Ac1 Ag1'\n_cell_volume 62.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n", "composition": "AcAg", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAc\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50", "composition_energy": 0.069, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03290", "zmatrix": "La\nBi 1 6.2\nBi 2 3.6 1 73\nBi 2 3.6 3 60 1 80", "atoms_params": {}, "local_env": "Pm-3m\nLa (1a) [Bi][La]([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])([Bi])[Bi]\nBi (3c) [Bi]1[La]23[Bi][La]451[Bi][La]16([Bi]4)[Bi]5[La]([Bi]2)([Bi]3)([Bi]1)[Bi]6", "cif_p1": "data_LaBi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 90.03\n_cell_angle_beta 90.03\n_cell_angle_gamma 90.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBi3\n_chemical_formula_sum 'La1 Bi3'\n_cell_volume 126.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 1.0 0.5 1.0\n Bi Bi2 1 1.0 0.5 0.5 1.0\n Bi Bi3 1 0.5 0.5 1.0 1.0\n", "composition": "Bi3La", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nLa\n0.00 0.00 0.00\nBi\n0.50 1.00 0.50\nBi\n1.00 0.50 0.50\nBi\n0.50 0.50 1.00", "composition_energy": 1.571, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03295", "zmatrix": "Sm\nSm 1 4.4\nAl 1 3.1 2 100\nAl 2 3.1 1 47 3 -127\nAl 2 3.1 1 47 4 -105\nAl 2 3.1 4 71 5 76\nAl 5 2.8 1 62 2 64\nAl 4 2.8 1 62 2 -64", "atoms_params": {}, "local_env": "P6_3/mmc\nSm (2d) [Al]12[Al]3[Al]1[Sm]14([Al]23)([Al]2[Al]3[Al]1[Al]23)[Al]1[Al]2[Al]4[Al]12\nAl (6h) [Al]12[Sm]3456[Sm]7892[Sm]2%10%111[Al]3[Sm]1362[Al]265[Al]547[Al]479[Al]98%11[Al]8%101[Al]2549[Al]3678", "cif_p1": "data_SmAl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41\n_cell_length_b 6.41\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmAl3\n_chemical_formula_sum 'Sm2 Al6'\n_cell_volume 164.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.67 0.33 0.25 1.0\n Sm Sm1 1 0.33 0.67 0.75 1.0\n Al Al2 1 0.86 0.14 0.75 1.0\n Al Al3 1 0.14 0.29 0.25 1.0\n Al Al4 1 0.71 0.86 0.25 1.0\n Al Al5 1 0.14 0.86 0.25 1.0\n Al Al6 1 0.86 0.71 0.75 1.0\n Al Al7 1 0.29 0.14 0.75 1.0\n", "composition": "Al6Sm2", "crystal_llm_rep": "6.4 6.4 4.6\n90 90 119\nSm\n0.67 0.33 0.25\nSm\n0.33 0.67 0.75\nAl\n0.86 0.14 0.75\nAl\n0.14 0.29 0.25\nAl\n0.71 0.86 0.25\nAl\n0.14 0.86 0.25\nAl\n0.86 0.71 0.75\nAl\n0.29 0.14 0.75", "composition_energy": 3.046, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03307", "zmatrix": "Ca\nPd 1 3.1", "atoms_params": {}, "local_env": "Pm-3m\nCa (1a) [Pd][Ca][Pd][Ca][Pd][Ca][Pd]1[Ca][Pd]2[Ca][Pd]([Ca]1)[Ca]2.[Pd].[Pd]\nPd (1b) [Pd][Ca][Pd]([Ca][Pd]1[Ca][Pd][Ca]1)[Ca][Pd]1[Ca][Pd]([Ca]1)[Ca][Pd]", "cif_p1": "data_CaPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPd\n_chemical_formula_sum 'Ca1 Pd1'\n_cell_volume 43.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", "composition": "CaPd", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nCa\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50", "composition_energy": 0.286, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03308", "zmatrix": "W\nC 1 2.2", "atoms_params": {}, "local_env": "P-6m2\nW (1a) [C][W]([C])([C])([C])([C])[C]\nC (1f) [W]12[W]3[W@@]45[W@@]62[W@@]21[W@@]34[C@]562", "cif_p1": "data_WC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.93\n_cell_length_b 2.93\n_cell_length_c 2.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WC\n_chemical_formula_sum 'W1 C1'\n_cell_volume 21.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.0 0.0 0.0 1.0\n C C0 1 0.67 0.33 0.5 1.0\n", "composition": "CW", "crystal_llm_rep": "2.9 2.9 2.9\n90 90 120\nW\n0.00 0.00 0.00\nC\n0.67 0.33 0.50", "composition_energy": 0.172, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03309", "zmatrix": "Y\nHg 1 3.2", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [Hg]12[Y@]34[Hg]5[Y@@]61[Hg@@]17[Y@]85[Hg@@]53[Y]39%101[Hg@@]14[Y@@]42[Hg@@]63[Y@@]27[Hg@@]94[Y@]51[Hg@]8%102\nHg (1b) [Y@]123[Hg@]45[Y]6783[Hg@@]31[Y]19%10%11[Y]%12%13%143[Hg@@]32[Y]2%15%164[Y]4%1756[Hg@]71[Y]15%11([Y]%1232([Hg@@]%16%171)[Hg@]%10%145)[Hg]89%13%154", "cif_p1": "data_YHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YHg\n_chemical_formula_sum 'Y1 Hg1'\n_cell_volume 52.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n", "composition": "HgY", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nY\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50", "composition_energy": 0.457, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03318", "zmatrix": "Ti\nS 1 2.5", "atoms_params": {}, "local_env": "P-6m2\nS (1b) [Ti@@]123[Ti@@]45[Ti@@]62S2734[Ti@@]31[Ti@@]52[Ti@@]673\nTi (1e) [S][Ti]([S])([S])([S])([S])[S]", "cif_p1": "data_TiS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.27\n_cell_length_b 3.27\n_cell_length_c 3.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS\n_chemical_formula_sum 'Ti1 S1'\n_cell_volume 29.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 1.0 1.0 0.0 1.0\n S S1 1 0.33 0.67 0.5 1.0\n", "composition": "STi", "crystal_llm_rep": "3.3 3.3 3.2\n90 90 120\nTi\n1.00 1.00 0.00\nS\n0.33 0.67 0.50", "composition_energy": 0.29100000000000004, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03320", "zmatrix": "Zr\nCo 1 2.8", "atoms_params": {}, "local_env": "Pm-3m\nZr (1a) [Co]12[Zr@]34[Co@]56[Zr@]72[Co@@]28[Zr@@]91[Co@@]14[Zr]4%1062[Co@@]23[Zr@]35[Co@@]7%10[Zr@]58[Co@@]94[Zr@@]12[Co]35\nCo (1b) [Co@]123[Zr]4567[Zr]89%101[Zr]1%11%123[Zr]3%1324[Co]2581[Zr]1458[Co@]63[Zr]365[Co@@]%12%13[Zr@]53[Co@@]%10%11[Zr]24([Co@@]791)[Co@]865", "cif_p1": "data_ZrCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 3.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCo\n_chemical_formula_sum 'Zr1 Co1'\n_cell_volume 32.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", "composition": "CoZr", "crystal_llm_rep": "3.2 3.2 3.2\n90 90 90\nZr\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50", "composition_energy": 0.083, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03336", "zmatrix": "Tm\nTm 1 3.4", "atoms_params": {}, "local_env": "P6_3/mmc\nTm (2c) [Tm]1234[Tm]567[Tm]891[Tm]1%1045[Tm]45%11[Tm@@]%122[Tm@]34[Tm@@]27[Tm@@]36[Tm@]48[Tm@@]9%12[Tm]154[Tm]%10%1123", "cif_p1": "data_Tm\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm\n_chemical_formula_sum Tm2\n_cell_volume 60.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.33 0.67 0.25 1.0\n Tm Tm1 1 0.67 0.33 0.75 1.0\n", "composition": "Tm2", "crystal_llm_rep": "3.6 3.6 5.5\n90 90 119\nTm\n0.33 0.67 0.25\nTm\n0.67 0.33 0.75", "composition_energy": 0.012, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03343", "zmatrix": "Ti\nTi 1 2.8\nZn 1 2.8 2 81", "atoms_params": {}, "local_env": "I4/mmm\nZn (1a) [Ti]1234[Zn]56[Ti]7892[Zn]21[Ti]1%10%113[Ti]3%1282[Zn]2891[Ti]1945[Ti]4672[Zn]29[Ti]5%1181[Zn]%103[Ti]%12425\nTi (2e) [Zn]12[Ti@]34[Zn]5[Ti]6781[Zn]1[Ti@]95[Ti@]53[Ti@@]34[Ti@@]42[Zn]6[Ti@@]21[Ti]795[Ti]8342", "cif_p1": "data_Ti2Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 5.81\n_cell_angle_alpha 105.0\n_cell_angle_beta 105.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Zn\n_chemical_formula_sum 'Ti2 Zn1'\n_cell_volume 48.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.66 0.66 0.33 1.0\n Ti Ti1 1 0.34 0.34 0.67 1.0\n Zn Zn2 1 0.0 0.0 0.0 1.0\n", "composition": "Ti2Zn", "crystal_llm_rep": "3.0 3.0 5.8\n104 104 90\nTi\n0.66 0.66 0.33\nTi\n0.34 0.34 0.67\nZn\n0.00 0.00 0.00", "composition_energy": 0.158, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03357", "zmatrix": "Pr\nCd 1 3.4", "atoms_params": {}, "local_env": "Pm-3m\nCd (1a) [Cd@@]123[Pr]456[Pr]781[Cd@@]14[Pr@]49[Cd@]%108[Pr]8%11%122[Pr]2%13%143[Cd@]35[Pr]5%15%16%14[Cd]6782[Pr]%10%12%15([Cd@@]%11%135)[Cd@]9%16[Pr@@]143\nPr (1b) [Cd]12[Pr@]34[Cd]5[Pr@@]67[Cd@]84[Pr@@]41[Cd@]16[Pr]69%108[Cd@]83[Pr@@]32[Cd@]46[Pr@@]21[Cd@]93[Pr@@]58[Cd@@]7%102", "cif_p1": "data_PrCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrCd\n_chemical_formula_sum 'Pr1 Cd1'\n_cell_volume 58.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n", "composition": "CdPr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nPr\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00", "composition_energy": 0.23800000000000002, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03360", "zmatrix": "Tm\nPd 1 3.0", "atoms_params": {}, "local_env": "Pm-3m\nPd (1a) [Pd]12345[Tm]6789[Tm]%10%11%122[Pd@@]27[Tm]7%131[Tm@]12[Pd@@]28[Tm]8%1436[Pd@@]9%10[Tm]36%128[Tm]895([Tm]42([Pd@]718)[Pd@@]%1469)[Pd@@]%11%133\nTm (1b) [Pd]12[Tm@]34[Pd]5[Tm@]61[Pd@]17[Tm@@]85[Pd@]53[Tm]39%101[Pd@]14[Tm@@]42[Pd@]63[Tm@@]27[Pd@]94[Tm@@]51[Pd@@]8%102", "cif_p1": "data_TmPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 3.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmPd\n_chemical_formula_sum 'Tm1 Pd1'\n_cell_volume 41.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n", "composition": "PdTm", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nTm\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00", "composition_energy": 0.054, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03364", "zmatrix": "Zn\nZn 1 2.9\nPt 1 2.7 2 58\nPt 1 2.7 2 58 3 -78", "atoms_params": {}, "local_env": "P4/mmm\nPt (2a) [Pt@]123[Zn@]45[Zn]673[Pt@@]38[Zn@@]91[Zn]1%102[Pt@@]24[Zn]4%115[Pt]5%1261[Zn]139[Zn]%1025[Pt@@]%111[Zn]784%12\nZn (2d) [Zn]12345[Pt]678[Pt]9%104[Zn@]48[Pt]8%111[Pt]124[Zn@]29[Pt@]41[Pt]138[Zn@]7%11[Pt]356[Zn@@]41[Pt@@]%1023", "cif_p1": "data_ZnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPt\n_chemical_formula_sum 'Zn2 Pt2'\n_cell_volume 58.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.0 1.0\n Zn Zn1 1 0.5 0.0 0.5 1.0\n Pt Pt2 1 0.0 0.5 0.5 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", "composition": "Pt2Zn2", "crystal_llm_rep": "3.5 4.1 4.1\n90 90 90\nZn\n0.50 0.50 0.00\nZn\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50\nPt\n0.00 0.00 0.00", "composition_energy": 0.40800000000000003, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03380", "zmatrix": "Ta\nPd 1 2.9\nPd 1 2.8 2 60", "atoms_params": {}, "local_env": "Immm\nTa (1a) [Pd]1234[Pd]567[Ta@@]83[Pd@]39[Pd@@]%102[Pd]2%111[Ta]1%1245[Pd]43%10[Ta@]3%11[Pd@@]62[Pd@]27[Pd]891[Pd]%12432\nPd (2i) [Pd]1234[Ta@@]56[Pd@]71[Pd@]18[Pd@@]96[Pd@@]65[Pd@@]52[Ta]2%103[Pd]3%11%124[Ta]712[Pd]1%10%11[Ta]653[Ta]89%121", "cif_p1": "data_TaPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.91\n_cell_length_b 3.87\n_cell_length_c 4.9\n_cell_angle_alpha 113.27\n_cell_angle_beta 107.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaPd2\n_chemical_formula_sum 'Ta1 Pd2'\n_cell_volume 47.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta2 1 0.0 0.0 0.0 1.0\n Pd Pd0 1 0.34 0.34 0.67 1.0\n Pd Pd1 1 0.66 0.66 0.33 1.0\n", "composition": "Pd2Ta", "crystal_llm_rep": "2.9 3.9 4.9\n113 107 90\nTa\n0.00 0.00 0.00\nPd\n0.34 0.34 0.67\nPd\n0.66 0.66 0.33", "composition_energy": 0.177, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03381", "zmatrix": "Sr\nGa 1 3.5\nGa 2 2.5 1 69", "atoms_params": {}, "local_env": "P6/mmm\nSr (1a) [Ga]1=[Ga][Ga]2[Sr][Ga]1[Ga]=[Ga]2.[Ga]1=[Ga][Ga]=[Ga][Ga]=[Ga]1\nGa (2d) [Sr][Ga]1[Sr][Ga]2[Ga]1[Ga]([Sr]2)[Sr].[Sr].[Sr]", "cif_p1": "data_SrGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGa2\n_chemical_formula_sum 'Sr1 Ga2'\n_cell_volume 79.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", "composition": "Ga2Sr", "crystal_llm_rep": "4.4 4.4 4.8\n90 90 119\nSr\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", "composition_energy": 1.065, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03382", "zmatrix": "Li\nH 1 2.0\nPd 2 2.0 1 90", "atoms_params": {}, "local_env": "P4/mmm\nPd (1a) [PdH4]\nH (1c) [Li][Pd]1[Pd][Pd][Pd]1.[LiH]\nLi (1d) [H].[LiH]", "cif_p1": "data_LiHPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.81\n_cell_length_b 2.81\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHPd\n_chemical_formula_sum 'Li1 H1 Pd1'\n_cell_volume 30.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n H H1 1 0.5 0.5 0.0 1.0\n Pd Pd2 1 0.0 0.0 0.0 1.0\n", "composition": "HLiPd", "crystal_llm_rep": "2.8 2.8 3.9\n90 90 90\nLi\n0.50 0.50 0.50\nH\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00", "composition_energy": 0.117, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-03383", "zmatrix": "Ca\nN 1 2.6\nN 1 2.4 2 76", "atoms_params": {}, "local_env": "I4/mmm\nCa (1a) [N][Ca][N].N#N.N#N.N#N.N#N\nN (2e) N#N", "cif_p1": "data_CaN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 3.93\n_cell_angle_alpha 117.43\n_cell_angle_beta 117.43\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaN2\n_chemical_formula_sum 'Ca1 N2'\n_cell_volume 39.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n N N1 1 0.61 0.61 0.21 1.0\n N N2 1 0.39 0.39 0.79 1.0\n", "composition": "CaN2", "crystal_llm_rep": "3.6 3.6 3.9\n117 117 90\nCa\n0.00 0.00 0.00\nN\n0.61 0.61 0.21\nN\n0.39 0.39 0.79", "composition_energy": 0.376, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03387", "zmatrix": "Sc\nCu 1 2.7\nCu 2 2.7 1 61", "atoms_params": {}, "local_env": "I4/mmm\nSc (1a) [Cu]1[Cu]2[Cu]34[Cu][Cu]5[Cu]61[Cu]1[Sc]725([Cu]6[Cu]37)[Cu]41\nCu (2e) [Cu]12[Sc@]34[Cu]5[Cu]6782[Sc]291[Cu@@]1%10[Sc@]2([Cu]36)[Sc@@]%10([Cu]47)[Sc]5891", "cif_p1": "data_ScCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.3\n_cell_length_b 3.3\n_cell_length_c 4.8\n_cell_angle_alpha 110.14\n_cell_angle_beta 110.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCu2\n_chemical_formula_sum 'Sc1 Cu2'\n_cell_volume 45.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.67 0.67 0.34 1.0\n Cu Cu2 1 0.33 0.33 0.66 1.0\n", "composition": "Cu2Sc", "crystal_llm_rep": "3.3 3.3 4.8\n110 110 90\nSc\n0.00 0.00 0.00\nCu\n0.67 0.67 0.34\nCu\n0.33 0.33 0.66", "composition_energy": 0.029, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03388", "zmatrix": "Ca\nGe 1 7.6\nGe 1 3.1 2 17", "atoms_params": {}, "local_env": "R-3m\nCa (1a) [Ge][Ge]([Ge][Ca][Ge][Ge]([Ge])[Ge])[Ge]\nGe (2c) [Ca][Ge][Ge@@]12[Ca][Ge]2[Ca][Ge]1[Ca]", "cif_p1": "data_CaGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.75\n_cell_angle_alpha 69.59\n_cell_angle_beta 69.59\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGe2\n_chemical_formula_sum 'Ca1 Ge2'\n_cell_volume 73.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.8 0.8 0.61 1.0\n Ge Ge2 1 0.2 0.2 0.39 1.0\n", "composition": "CaGe2", "crystal_llm_rep": "4.0 4.0 5.8\n69 69 60\nCa\n0.00 0.00 0.00\nGe\n0.80 0.80 0.61\nGe\n0.20 0.20 0.39", "composition_energy": 0.996, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-03395", "zmatrix": "Al\nTc 1 2.7\nTc 2 2.6 1 74", "atoms_params": {}, "local_env": "I4/mmm\nAl (1a) [Al]123[Tc]456[Tc]7891[Tc]1%10%112[Tc]2%1234[Al]3491[Tc]19%136[Al]57[Tc]5831[Tc]13%11[Al]%102[Tc]%12491[Al]%1353\nTc (2e) [Al]1[Tc@]23[Al][Tc@]45[Tc]673[Tc]382[Tc@@]21[Al]1[Tc]9%1068[Tc]632[Tc]479[Tc@]16[Al]5%10", "cif_p1": "data_AlTc2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 2.99\n_cell_length_c 5.22\n_cell_angle_alpha 106.65\n_cell_angle_beta 106.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlTc2\n_chemical_formula_sum 'Al1 Tc2'\n_cell_volume 42.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Tc Tc1 1 0.67 0.67 0.34 1.0\n Tc Tc2 1 0.33 0.33 0.66 1.0\n", "composition": "AlTc2", "crystal_llm_rep": "3.0 3.0 5.2\n106 106 90\nAl\n0.00 0.00 0.00\nTc\n0.67 0.67 0.34\nTc\n0.33 0.33 0.66", "composition_energy": 0.6010000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03402", "zmatrix": "Mo\nPt 1 2.8\nPt 1 2.8 2 61", "atoms_params": {}, "local_env": "Immm\nMo (1a) [Pt@@]123[Pt@]45[Pt@]61[Mo]178[Pt]9%102[Pt]2%113[Mo]3%124[Pt]4%135[Pt]61([Mo]8%10234)[Pt@]1%13[Pt@@]79[Pt@]%11%121\nPt (2i) [Pt]1234[Pt@@]56[Mo]783[Pt]39%104[Mo]4%112[Pt@]21[Mo@@]15[Pt@@]56[Mo]689[Pt]734[Mo@@]3%11[Pt@]21[Pt]%10563", "cif_p1": "data_MoPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.77\n_cell_length_b 4.0\n_cell_length_c 4.85\n_cell_angle_alpha 114.38\n_cell_angle_beta 106.57\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPt2\n_chemical_formula_sum 'Mo1 Pt2'\n_cell_volume 46.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.66 0.66 0.33 1.0\n Pt Pt2 1 0.34 0.34 0.67 1.0\n", "composition": "MoPt2", "crystal_llm_rep": "2.8 4.0 4.8\n114 106 90\nMo\n0.00 0.00 0.00\nPt\n0.66 0.66 0.33\nPt\n0.34 0.34 0.67", "composition_energy": 0.21600000000000003, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03404", "zmatrix": "Sr\nN 1 2.5\nN 1 2.8 2 77", "atoms_params": {}, "local_env": "I4/mmm\nSr (1a) [N][Sr][N].N#N.N#N.N#N.N#N\nN (2e) N#N", "cif_p1": "data_SrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 4.17\n_cell_angle_alpha 117.64\n_cell_angle_beta 117.64\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrN2\n_chemical_formula_sum 'Sr1 N2'\n_cell_volume 46.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n N N1 1 0.4 0.4 0.8 1.0\n N N2 1 0.6 0.6 0.2 1.0\n", "composition": "N2Sr", "crystal_llm_rep": "3.9 3.9 4.2\n117 117 90\nSr\n0.00 0.00 0.00\nN\n0.40 0.40 0.80\nN\n0.60 0.60 0.20", "composition_energy": 0.373, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03413", "zmatrix": "Sc\nB 1 3.6\nIr 2 2.1 1 55\nIr 2 2.1 3 90 1 45\nIr 2 2.1 3 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nSc (1a) [Ir@]123[Ir@]45[Ir@]63[Ir]378[Ir@@]92[Ir@]21[Ir@]14[Ir]4%105[Ir]567[Sc]6784[Ir]421[Ir]396[Ir]%10574\nB (1b) [Ir][B]1([Ir])[Ir][Ir][Ir][Ir]1\nIr (3c) [B][Ir][B]", "cif_p1": "data_ScBIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBIr3\n_chemical_formula_sum 'Sc1 B1 Ir3'\n_cell_volume 71.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n Ir Ir2 1 0.5 0.5 0.0 1.0\n Ir Ir3 1 0.5 0.0 0.5 1.0\n Ir Ir4 1 0.0 0.5 0.5 1.0\n", "composition": "BIr3Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.00 0.00 0.00\nB\n0.50 0.50 0.50\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50", "composition_energy": 0.418, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03416", "zmatrix": "U\nRh 1 2.9\nRh 2 2.9 1 60\nRh 2 2.9 1 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nU (1a) [Rh@@]123[Rh@]45[Rh@@]63[Rh]378[Rh@@]92[Rh@@]21[Rh@@]14[Rh]4%105[Rh]567[U]6784[Rh]421[Rh]396[Rh]%10574\nRh (3c) [Rh]1234[U@]56[Rh]783[Rh]39%104[Rh]4%11%12[U@]%131[Rh@]12[Rh@]27[U]3%111[Rh]1%10%12[Rh@@]6([Rh@@]54%13)[U]8921", "cif_p1": "data_URh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural URh3\n_chemical_formula_sum 'U1 Rh3'\n_cell_volume 65.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.0 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n", "composition": "Rh3U", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nU\n0.00 0.00 0.00\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", "composition_energy": 0.181, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03421", "zmatrix": "Er\nTl 1 6.6\nTe 2 3.5 1 176\nTe 1 3.1 2 5 3 180", "atoms_params": {}, "local_env": "R-3m\nEr (1a) [Te][Er]([Te])([Te])([Te])([Te])[Te]\nTl (1b) [Te].[Te].[Te].[Te].[Te].[Te].[Tl]\nTe (2c) [Er][Te][Er].[Er].[Tl].[Tl].[Tl]", "cif_p1": "data_ErTlTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 8.59\n_cell_angle_alpha 75.01\n_cell_angle_beta 75.01\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErTlTe2\n_chemical_formula_sum 'Er1 Tl1 Te2'\n_cell_volume 139.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Te Te2 1 0.74 0.74 0.79 1.0\n Te Te3 1 0.26 0.26 0.21 1.0\n", "composition": "ErTe2Tl", "crystal_llm_rep": "4.4 4.4 8.6\n75 75 60\nEr\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nTe\n0.74 0.74 0.79\nTe\n0.26 0.26 0.21", "composition_energy": 1.483, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03423", "zmatrix": "Tm\nTm 1 3.8\nAu 1 3.0 2 51\nAu 2 3.0 1 51 3 180", "atoms_params": {}, "local_env": "Cmcm\nAu (2c) [Au]123[Tm]456[Tm]781[Tm]192[Tm]234[Au]34%101[Tm]1%115[Au]673[Tm]841[Tm]92%10%11\nTm (2c) [Au][Tm]123([Au]4[Tm]5[Au]1[Au]45)[Au]1[Au]43[Au]2[Tm]14", "cif_p1": "data_TmAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 4.64\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 108.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmAu\n_chemical_formula_sum 'Tm2 Au2'\n_cell_volume 92.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.86 0.75 0.72 1.0\n Tm Tm1 1 0.14 0.25 0.28 1.0\n Au Au2 1 0.59 0.75 0.18 1.0\n Au Au3 1 0.41 0.25 0.82 1.0\n", "composition": "Au2Tm2", "crystal_llm_rep": "3.6 4.6 5.8\n90 108 90\nTm\n0.86 0.75 0.72\nTm\n0.14 0.25 0.28\nAu\n0.59 0.75 0.18\nAu\n0.41 0.25 0.82", "composition_energy": 0.09, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03424", "zmatrix": "Sm\nSm 1 3.7\nNi 2 2.9 1 53\nNi 1 2.9 2 53 3 180", "atoms_params": {}, "local_env": "Cmcm\nNi (2c) [Sm]123[Sm]456[Sm]783[Sm]392[Sm]2%101[Sm]1%11%125[Ni]547[Ni]4621[Ni]3%10%11[Sm]89%1254\nSm (2c) [Sm]12[Sm]3[Ni]42[Sm]2[Sm]4[Ni]4[Ni]5[Ni]1[Sm]1645[Ni]3[Ni]1[Ni]26", "cif_p1": "data_SmNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 4.3\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 70.19\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmNi\n_chemical_formula_sum 'Sm2 Ni2'\n_cell_volume 84.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.14 0.75 0.72 1.0\n Sm Sm1 1 0.86 0.25 0.28 1.0\n Ni Ni2 1 0.43 0.75 0.15 1.0\n Ni Ni3 1 0.57 0.25 0.85 1.0\n", "composition": "Ni2Sm2", "crystal_llm_rep": "3.8 4.3 5.5\n90 70 90\nSm\n0.14 0.75 0.72\nSm\n0.86 0.25 0.28\nNi\n0.43 0.75 0.15\nNi\n0.57 0.25 0.85", "composition_energy": 0.046, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03435", "zmatrix": "Li\nSc 1 5.2\nS 2 2.6 1 1\nS 2 2.6 3 180 1 98", "atoms_params": {}, "local_env": "R-3m\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nSc (1b) [S][Sc]([S])([S])([S])([S])[S]\nS (2c) [Li]S([Sc])([Sc])([Sc])([Li])[Li]", "cif_p1": "data_LiScS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 6.44\n_cell_angle_alpha 73.36\n_cell_angle_beta 73.36\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScS2\n_chemical_formula_sum 'Li1 Sc1 S2'\n_cell_volume 71.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n S S2 1 0.25 0.25 0.26 1.0\n S S3 1 0.75 0.75 0.74 1.0\n", "composition": "LiS2Sc", "crystal_llm_rep": "3.7 3.7 6.4\n73 73 59\nLi\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50\nS\n0.25 0.25 0.26\nS\n0.75 0.75 0.74", "composition_energy": 0.5920000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03438", "zmatrix": "Ca\nCa 1 3.9\nZn 2 3.2 1 55\nZn 1 3.2 2 55 3 180", "atoms_params": {}, "local_env": "Cmcm\nZn (2c) [Ca]1[Zn]234[Ca][Zn]561[Zn]4([Ca]2)([Ca]3)([Ca]5)[Ca]6.[Ca]\nCa (2c) [Zn]1[Zn][Ca][Zn]2([Ca][Zn]1)[Ca][Zn]1[Ca][Zn]([Ca]2)[Zn]1", "cif_p1": "data_CaZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.34\n_cell_length_c 6.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZn\n_chemical_formula_sum 'Ca2 Zn2'\n_cell_volume 107.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.85 0.25 0.71 1.0\n Ca Ca1 1 0.15 0.75 0.29 1.0\n Zn Zn2 1 0.57 0.25 0.13 1.0\n Zn Zn3 1 0.43 0.75 0.87 1.0\n", "composition": "Ca2Zn2", "crystal_llm_rep": "4.3 4.3 6.1\n90 110 90\nCa\n0.85 0.25 0.71\nCa\n0.15 0.75 0.29\nZn\n0.57 0.25 0.13\nZn\n0.43 0.75 0.87", "composition_energy": 0.724, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03469", "zmatrix": "B\nB 1 4.4\nN 1 2.9 2 71\nN 2 2.9 1 71 3 -180", "atoms_params": {}, "local_env": "P6_3/mmc\nN (2b) [B]N([B])[B]\nB (2c) [N]B([N])[N]", "cif_p1": "data_BN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.51\n_cell_length_b 2.51\n_cell_length_c 8.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BN\n_chemical_formula_sum 'B2 N2'\n_cell_volume 45.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.67 0.33 0.75 1.0\n B B1 1 0.33 0.67 0.25 1.0\n N N2 1 0.0 1.0 0.75 1.0\n N N3 1 1.0 0.0 0.25 1.0\n", "composition": "B2N2", "crystal_llm_rep": "2.5 2.5 8.3\n90 90 119\nB\n0.67 0.33 0.75\nB\n0.33 0.67 0.25\nN\n0.00 1.00 0.75\nN\n1.00 0.00 0.25", "composition_energy": 0.498, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-03480", "zmatrix": "Nb\nNb 1 2.9\nB 2 2.4 1 57\nB 1 2.4 2 57 3 180", "atoms_params": {}, "local_env": "Cmcm\nNb (2c) B12B3[Nb]4562B1[Nb@@]12[Nb@@]73[B@@]31[Nb@@]17B6B4B5[Nb@@]231\nB (2c) [Nb@@]123[Nb]456[Nb]781[Nb]192[Nb]234[B@]31[B@]15[Nb]467[B@]83[Nb]9214", "cif_p1": "data_NbB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.18\n_cell_length_b 3.32\n_cell_length_c 4.69\n_cell_angle_alpha 110.7\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbB\n_chemical_formula_sum 'Nb2 B2'\n_cell_volume 46.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.15 0.29 1.0\n Nb Nb1 1 0.25 0.85 0.71 1.0\n B B2 1 0.75 0.44 0.88 1.0\n B B3 1 0.25 0.56 0.12 1.0\n", "composition": "B2Nb2", "crystal_llm_rep": "3.2 3.3 4.7\n110 90 90\nNb\n0.75 0.15 0.29\nNb\n0.25 0.85 0.71\nB\n0.75 0.44 0.88\nB\n0.25 0.56 0.12", "composition_energy": 0.478, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03482", "zmatrix": "Ga\nGa 1 3.1\nGa 2 3.1 1 60\nGa 1 4.3 2 69 3 77\nPt 3 2.6 4 34 2 63\nPt 1 2.6 4 34 3 63\nPt 2 2.6 4 34 1 63\nPt 1 2.8 2 56 3 -67", "atoms_params": {}, "local_env": "P2_13\nGa (4a) [Ga]12[Pt]3456[Pt@]71[Ga]1[Pt]89%10[Pt]%11%1223[Ga]4[Pt]2319[Ga]7[Pt]12([Ga]5[Pt]6%111[Ga]8%12)[Ga]%103\nPt (4a) [Pt]1[Ga]2[Pt@@]31[Ga][Pt@@]14[Ga]5[Pt]6782[Ga]3[Pt@]2([Ga]7[Pt]2[Ga]6[Pt]45)[Ga]18", "cif_p1": "data_GaPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPt\n_chemical_formula_sum 'Ga4 Pt4'\n_cell_volume 122.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.66 0.16 0.34 1.0\n Ga Ga1 1 0.16 0.34 0.66 1.0\n Ga Ga2 1 0.34 0.66 0.16 1.0\n Ga Ga3 1 0.84 0.84 0.84 1.0\n Pt Pt4 1 0.36 0.86 0.64 1.0\n Pt Pt5 1 0.86 0.64 0.36 1.0\n Pt Pt6 1 0.64 0.36 0.86 1.0\n Pt Pt7 1 0.14 0.14 0.14 1.0\n", "composition": "Ga4Pt4", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nGa\n0.66 0.16 0.34\nGa\n0.16 0.34 0.66\nGa\n0.34 0.66 0.16\nGa\n0.84 0.84 0.84\nPt\n0.36 0.86 0.64\nPt\n0.86 0.64 0.36\nPt\n0.64 0.36 0.86\nPt\n0.14 0.14 0.14", "composition_energy": 1.9800000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03485", "zmatrix": "Na\nTb 1 5.7\nS 2 2.8 1 2\nS 1 2.9 3 180 2 -131", "atoms_params": {}, "local_env": "R-3m\nTb (1a) [S][Tb]([S])([S])([S])([S])[S]\nNa (1b) [Na][S].[S].[S].[S].[S].[S]\nS (2c) [Na]S([Tb])([Tb])([Tb])([Na])[Na]", "cif_p1": "data_NaTbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.04\n_cell_angle_alpha 73.44\n_cell_angle_beta 73.44\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTbS2\n_chemical_formula_sum 'Na1 Tb1 S2'\n_cell_volume 92.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Tb Tb1 1 0.0 0.0 0.0 1.0\n S S2 1 0.26 0.26 0.23 1.0\n S S3 1 0.74 0.74 0.77 1.0\n", "composition": "NaS2Tb", "crystal_llm_rep": "4.0 4.0 7.0\n73 73 60\nNa\n0.50 0.50 0.50\nTb\n0.00 0.00 0.00\nS\n0.26 0.26 0.23\nS\n0.74 0.74 0.77", "composition_energy": 0.585, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03489", "zmatrix": "Ti\nIr 1 2.7\nIr 2 2.7 1 60\nIr 2 2.7 1 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nTi (1a) [Ir]1234[Ir]567[Ir]891[Ti]1%1045[Ir]45%11[Ir@@]%122[Ir@]23[Ir@@]37[Ir@]76[Ir@]8([Ir@@]94%12)[Ir]%10%117[Ir]1523\nIr (3c) [Ir@]123[Ir@@]45[Ti]672[Ir]289%10[Ir]%11%121[Ti]132[Ir]27%10[Ir@]36[Ti@@]64[Ir]58%11[Ti]49%12[Ir@@]12[Ir@@]364", "cif_p1": "data_TiIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiIr3\n_chemical_formula_sum 'Ti1 Ir3'\n_cell_volume 58.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.0 1.0\n Ir Ir2 1 0.5 0.0 0.5 1.0\n Ir Ir3 1 0.0 0.5 0.5 1.0\n", "composition": "Ir3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.00 0.00 0.00\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50", "composition_energy": 0.236, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03505", "zmatrix": "Ti\nTi 1 2.9\nAl 1 3.0 2 61\nAl 2 3.0 3 82 1 130\nAu 4 2.6 3 48 2 -90\nAu 3 2.6 4 48 1 -49", "atoms_params": {}, "local_env": "P6_3/mmc\nTi (2a) [Al]12[Au]3[Al]456[Au]781[Ti]19%104[Ti]4%11%128[Au@]82[Al@]23[Ti]3%1359[Au@]56[Al@]74[Au@@]4%12[Al]1%118[Au]%1023[Al@@]%1354\nAl (2c) [Ti]1234[Au@]56[Al]7892[Au]2%103[Ti@]31[Au]147[Ti@]45[Au]579[Ti@]62[Ti@]%105[Au@@]83[Ti@@]147\nAu (2d) [Al]1234[Ti@]56[Ti@@]71[Al]186[Au]69%103[Ti]3%114[Ti@@]42[Al@]79[Ti@]28[Al]%10%114[Ti@@]12[Al@]563", "cif_p1": "data_TiAlAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAlAu\n_chemical_formula_sum 'Ti2 Al2 Au2'\n_cell_volume 99.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti2 1 0.0 0.0 0.0 1.0\n Ti Ti3 1 0.0 0.0 0.5 1.0\n Al Al0 1 0.33 0.67 0.25 1.0\n Al Al1 1 0.67 0.33 0.75 1.0\n Au Au4 1 0.33 0.67 0.75 1.0\n Au Au5 1 0.67 0.33 0.25 1.0\n", "composition": "Al2Au2Ti2", "crystal_llm_rep": "4.5 4.5 5.8\n90 90 119\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nAl\n0.33 0.67 0.25\nAl\n0.67 0.33 0.75\nAu\n0.33 0.67 0.75\nAu\n0.67 0.33 0.25", "composition_energy": 1.1219999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03517", "zmatrix": "Sr\nNi 1 3.3\nNi 2 2.9 1 64\nAs 2 2.4 3 52 1 -82\nAs 3 2.4 2 52 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nSr (1a) [As]1[Ni][As][Ni][As][Ni][As]([Ni]1)[Sr][As]1[Ni][As][Ni][As][Ni][As][Ni]1\nNi (2d) [Sr]1[As]2[Sr][As]1[Ni@@]12[As]2[Sr][As]1[Sr]2\nAs (2e) [Sr][Ni][As]1[Ni][Sr][As]2[Sr][Ni]1[Sr]2.[Ni]", "cif_p1": "data_Sr(NiAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 5.96\n_cell_angle_alpha 110.47\n_cell_angle_beta 110.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(NiAs)2\n_chemical_formula_sum 'Sr1 Ni2 As2'\n_cell_volume 90.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.25 0.75 0.5 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n As As2 1 0.64 0.64 0.28 1.0\n As As3 1 0.36 0.36 0.72 1.0\n", "composition": "As2Ni2Sr", "crystal_llm_rep": "4.2 4.2 6.0\n110 110 90\nSr\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nAs\n0.64 0.64 0.28\nAs\n0.36 0.36 0.72", "composition_energy": 0.883, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03519", "zmatrix": "Eu\nMg 1 5.7\nMg 2 3.4 1 45\nBi 3 3.0 2 55 1 -37\nBi 2 3.0 3 55 4 -180", "atoms_params": {}, "local_env": "P-3m1\nEu (1a) [Bi][Eu]([Bi])([Bi])([Bi])([Bi])[Bi]\nMg (2d) [Bi][Mg][Bi]1[Mg][Bi][Mg][Bi][Mg]1\nBi (2d) [Mg][Bi]([Mg])[Mg].[Mg].[Eu].[Eu].[Eu]", "cif_p1": "data_Eu(MgBi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 7.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(MgBi)2\n_chemical_formula_sum 'Eu1 Mg2 Bi2'\n_cell_volume 159.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.67 0.33 0.63 1.0\n Mg Mg2 1 0.33 0.67 0.37 1.0\n Bi Bi3 1 0.67 0.33 0.25 1.0\n Bi Bi4 1 0.33 0.67 0.75 1.0\n", "composition": "Bi2EuMg2", "crystal_llm_rep": "4.8 4.8 7.9\n89 90 120\nEu\n0.00 0.00 0.00\nMg\n0.67 0.33 0.63\nMg\n0.33 0.67 0.37\nBi\n0.67 0.33 0.25\nBi\n0.33 0.67 0.75", "composition_energy": 1.266, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03524", "zmatrix": "Li\nLi 1 2.5\nCu 1 2.7 2 72\nO 1 2.0 2 52 3 132\nO 2 2.0 3 39 1 -68", "atoms_params": {}, "local_env": "Immm\nCu (1d) [O][Cu]([O])([O])[O]\nO (2i) [Li]O[Li].[Cu][Cu].[Li].[Li]\nLi (2j) [Li][O].[O].[O].[O]", "cif_p1": "data_Li2CuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.91\n_cell_length_b 3.71\n_cell_length_c 5.2\n_cell_angle_alpha 110.9\n_cell_angle_beta 106.26\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CuO2\n_chemical_formula_sum 'Li2 Cu1 O2'\n_cell_volume 50.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.29 0.79 0.58 1.0\n Li Li1 1 0.71 0.21 0.42 1.0\n Cu Cu2 1 0.0 0.5 0.0 1.0\n O O3 1 0.36 0.36 0.71 1.0\n O O4 1 0.64 0.64 0.29 1.0\n", "composition": "CuLi2O2", "crystal_llm_rep": "2.9 3.7 5.2\n110 106 90\nLi\n0.29 0.79 0.58\nLi\n0.71 0.21 0.42\nCu\n0.00 0.50 0.00\nO\n0.36 0.36 0.71\nO\n0.64 0.64 0.29", "composition_energy": 0.175, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03527", "zmatrix": "Lu\nSi 1 3.1\nSi 1 3.8 2 67\nRh 3 2.4 2 37 1 -90\nRh 2 2.4 3 37 4 180", "atoms_params": {}, "local_env": "I4/mmm\nLu (1a) [Si]12[Rh@]34[Rh@@]51[Rh@@]16[Rh@@]73[Si@]34[Lu]489%10[Si@]%112[Rh@]2%12[Rh@@]%13%11[Si@@]39[Rh@]3%13[Rh@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nRh (2d) [Rh]1[Si]234[Lu][Si]56([Lu]2)[Rh]2784[Si]41([Lu][Si]8([Rh]32)([Lu]4)[Rh]6)[Rh]57\nSi (2e) [Lu]1[Si]234[Si]5671[Rh@]18[Lu@@]93[Lu]3%104[Lu@@]42[Rh@]51[Rh]7%104[Rh]6893", "cif_p1": "data_Lu(SiRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 5.71\n_cell_angle_alpha 110.73\n_cell_angle_beta 110.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(SiRh)2\n_chemical_formula_sum 'Lu1 Si2 Rh2'\n_cell_volume 80.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", "composition": "LuRh2Si2", "crystal_llm_rep": "4.0 4.0 5.7\n110 110 90\nLu\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", "composition_energy": 0.4177572815533981, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03530", "zmatrix": "Ba\nCd 1 3.9\nCd 2 3.3 1 100\nAs 3 2.8 2 55 1 143\nAs 2 2.8 3 55 1 37", "atoms_params": {}, "local_env": "P-3m1\nBa (1a) [Cd]1[As][Cd][As]([Cd][As]1)[Ba][As]1[Cd][As][Cd][As][Cd]1\nAs (2d) [Ba]1[Cd]2[Ba][Cd]3[As]2[Cd]1[Ba]3.[Cd]\nCd (2d) [Cd]1[As][Cd]2[As][Cd][As]1[Cd][As]2", "cif_p1": "data_Ba(CdAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 7.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(CdAs)2\n_chemical_formula_sum 'Ba1 Cd2 As2'\n_cell_volume 142.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Cd Cd2 1 0.67 0.33 0.37 1.0\n Cd Cd3 1 0.33 0.67 0.63 1.0\n As As0 1 0.67 0.33 0.74 1.0\n As As1 1 0.33 0.67 0.26 1.0\n", "composition": "As2BaCd2", "crystal_llm_rep": "4.6 4.6 7.8\n90 90 119\nBa\n0.00 0.00 0.00\nCd\n0.67 0.33 0.37\nCd\n0.33 0.67 0.63\nAs\n0.67 0.33 0.74\nAs\n0.33 0.67 0.26", "composition_energy": 1.438, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03545", "zmatrix": "Sr\nZn 1 3.6\nZn 2 3.0 1 101\nP 3 2.5 2 54 1 144\nP 2 2.5 3 54 1 36", "atoms_params": {}, "local_env": "P-3m1\nSr (1a) [Zn]1[P][Zn]P([Zn][P]1)[Sr]P1[Zn][P][Zn][P][Zn]1\nZn (2d) [Zn]1[P][Zn]23[P]1([Zn][P]3)[Zn][P]2\nP (2d) [Zn]P12([Sr])[Zn][Sr][Zn]2[Sr][Zn]1", "cif_p1": "data_Sr(ZnP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 7.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(ZnP)2\n_chemical_formula_sum 'Sr1 Zn2 P2'\n_cell_volume 104.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.67 0.33 0.37 1.0\n Zn Zn3 1 0.33 0.67 0.63 1.0\n P P0 1 0.67 0.33 0.73 1.0\n P P1 1 0.33 0.67 0.27 1.0\n", "composition": "P2SrZn2", "crystal_llm_rep": "4.1 4.1 7.1\n90 90 119\nSr\n0.00 0.00 0.00\nZn\n0.67 0.33 0.37\nZn\n0.33 0.67 0.63\nP\n0.67 0.33 0.73\nP\n0.33 0.67 0.27", "composition_energy": 1.093, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03546", "zmatrix": "Ba\nCd 1 3.8\nCd 2 3.3 1 101\nP 3 2.7 2 55 1 144\nP 2 2.7 3 55 1 36", "atoms_params": {}, "local_env": "P-3m1\nBa (1a) [Cd]1[P][Cd]P([Cd][P]1)[Ba]P1[Cd][P][Cd][P][Cd]1\nP (2d) [Ba]P123[Cd]4[Cd@@]52[Cd]1[Ba][Cd@]35[Ba]4\nCd (2d) [Cd]1[P][Cd]2345[P]1([Cd]2[P]5)[Cd]3[P]4", "cif_p1": "data_Ba(CdP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(CdP)2\n_chemical_formula_sum 'Ba1 Cd2 P2'\n_cell_volume 131.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Cd Cd2 1 0.67 0.33 0.37 1.0\n Cd Cd3 1 0.33 0.67 0.63 1.0\n P P0 1 0.67 0.33 0.73 1.0\n P P1 1 0.33 0.67 0.27 1.0\n", "composition": "BaCd2P2", "crystal_llm_rep": "4.5 4.5 7.6\n90 90 120\nBa\n0.00 0.00 0.00\nCd\n0.67 0.33 0.37\nCd\n0.33 0.67 0.63\nP\n0.67 0.33 0.73\nP\n0.33 0.67 0.27", "composition_energy": 1.43, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03547", "zmatrix": "Ba\nNi 1 3.6\nNi 2 2.9 1 66\nAs 2 2.4 3 52 1 101\nAs 3 2.4 2 52 1 79", "atoms_params": {}, "local_env": "I4/mmm\nBa (1a) [Ba][As]1[Ni][As][Ni][As]([Ni][As]([Ni]1)[Ba][As]1[Ni][As]([Ba])[Ni][As]2[Ni][As]([Ni]1)[Ba]2)[Ba]\nNi (2d) [Ni]1[As]2[Ni][As]3[Ni@@]42[As]1[Ni][As]4[Ni]3\nAs (2e) [Ni][As]([Ni])[Ni].[Ni]", "cif_p1": "data_Ba(NiAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 6.58\n_cell_angle_alpha 108.42\n_cell_angle_beta 108.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(NiAs)2\n_chemical_formula_sum 'Ba1 Ni2 As2'\n_cell_volume 101.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n As As3 1 0.35 0.35 0.69 1.0\n As As4 1 0.65 0.65 0.31 1.0\n", "composition": "As2BaNi2", "crystal_llm_rep": "4.2 4.2 6.6\n108 108 90\nBa\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nAs\n0.35 0.35 0.69\nAs\n0.65 0.65 0.31", "composition_energy": 1.012, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03556", "zmatrix": "Eu\nAl 1 5.1\nAl 2 3.1 1 44\nSi 3 2.5 2 54 1 37\nSi 2 2.5 3 54 4 180", "atoms_params": {}, "local_env": "P-3m1\nEu (1a) [Al]1[Si]2[Al][Si]3[Eu]452([Si]1[Al]3)[Si]1[Al][Si]5[Al][Si]4[Al]1\nSi (2d) [Al][Si]1([Al])([Eu])([Eu])[Al][Eu][Al]1\nAl (2d) [Si]1[Al][Si]23[Al]1([Si][Al]3)[Si][Al]2", "cif_p1": "data_Eu(AlSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 7.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(AlSi)2\n_chemical_formula_sum 'Eu1 Al2 Si2'\n_cell_volume 108.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.33 0.67 0.63 1.0\n Al Al2 1 0.67 0.33 0.37 1.0\n Si Si3 1 0.33 0.67 0.27 1.0\n Si Si4 1 0.67 0.33 0.73 1.0\n", "composition": "Al2EuSi2", "crystal_llm_rep": "4.2 4.2 7.1\n90 90 120\nEu\n0.00 0.00 0.00\nAl\n0.33 0.67 0.63\nAl\n0.67 0.33 0.37\nSi\n0.33 0.67 0.27\nSi\n0.67 0.33 0.73", "composition_energy": 1.288757281553398, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03557", "zmatrix": "Ga\nP 1 3.1\nO 2 1.5 1 24\nO 2 1.5 3 112 1 77\nO 2 1.5 4 108 3 119\nO 2 1.5 4 108 3 -119", "atoms_params": {}, "local_env": "I-4\nGa (1a) [O][Ga]([O])[O].[O]\nP (1d) [O]P(=O)([O])[O]\nO (4g) [P]O[Ga]", "cif_p1": "data_GaPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 5.09\n_cell_angle_alpha 60.41\n_cell_angle_beta 60.41\n_cell_angle_gamma 59.17\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPO4\n_chemical_formula_sum 'Ga1 P1 O4'\n_cell_volume 95.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n P P1 1 0.25 0.25 0.25 1.0\n O O2 1 0.26 0.01 0.15 1.0\n O O3 1 0.01 0.26 0.59 1.0\n O O4 1 0.15 0.59 0.01 1.0\n O O5 1 0.59 0.15 0.26 1.0\n", "composition": "GaO4P", "crystal_llm_rep": "5.2 5.2 5.1\n60 60 59\nGa\n0.00 0.00 0.00\nP\n0.25 0.25 0.25\nO\n0.26 0.01 0.15\nO\n0.01 0.26 0.59\nO\n0.15 0.59 0.01\nO\n0.59 0.15 0.26", "composition_energy": 0.9600000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03559", "zmatrix": "Y\nSi 1 3.2\nSi 1 3.8 2 68\nPd 3 2.5 2 36 1 -90\nPd 3 2.5 2 36 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nY (1a) [Si]12[Pd@@]34[Pd@]51[Si]1[Pd@]65[Pd@]54[Si]3[Si@@]34[Y@]78[Si@]92[Pd@@]2%10[Pd@@]39[Pd@]34[Pd@]%10([Si@@]182)[Si]3[Si@@]657\nPd (2d) [Pd]123[Y]456[Si]783[Y]394[Si]4%106[Pd]6%115[Si]5%122[Y]2%131[Y]165[Si]5%13([Pd]732[Pd]84%11%125)[Pd]9%101\nSi (2e) [Y][Si]1234[Si@]56[Y]789[Pd]%10%113[Pd@@]2([Pd@@]21[Pd]47%10[Y@]692)[Y@]58%11", "cif_p1": "data_Y(SiPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 5.8\n_cell_angle_alpha 110.99\n_cell_angle_beta 110.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(SiPd)2\n_chemical_formula_sum 'Y1 Si2 Pd2'\n_cell_volume 86.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.62 0.62 0.23 1.0\n Si Si2 1 0.38 0.38 0.77 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n Pd Pd4 1 0.75 0.25 0.5 1.0\n", "composition": "Pd2Si2Y", "crystal_llm_rep": "4.2 4.2 5.8\n110 110 90\nY\n0.00 0.00 0.00\nSi\n0.62 0.62 0.23\nSi\n0.38 0.38 0.77\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50", "composition_energy": 0.43875728155339805, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03560", "zmatrix": "Cs\nCd 1 4.0\nF 2 2.3 1 55\nF 2 2.3 3 90 1 45\nF 2 2.3 4 90 1 45", "atoms_params": {}, "local_env": "Pm-3m\nCs (1a) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nCd (1b) F[Cd](F)(F)(F)(F)F\nF (3c) F[Cd].[Cd]", "cif_p1": "data_CsCdF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCdF3\n_chemical_formula_sum 'Cs1 Cd1 F3'\n_cell_volume 95.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n F F2 1 0.0 0.5 0.5 1.0\n F F3 1 0.5 0.5 0.0 1.0\n F F4 1 0.5 0.0 0.5 1.0\n", "composition": "CdCsF3", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCs\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nF\n0.00 0.50 0.50\nF\n0.50 0.50 0.00\nF\n0.50 0.00 0.50", "composition_energy": 0.423, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03562", "zmatrix": "Ca\nZn 1 4.9\nZn 2 3.0 1 43\nP 2 2.4 3 55 1 143\nP 3 2.4 2 55 1 37", "atoms_params": {}, "local_env": "P-3m1\nCa (1a) [Zn]1[P][Zn]P([Zn][P]1)[Ca]P1[Zn][P][Zn][P][Zn]1\nP (2d) [Ca]P12([Zn])[Zn][Ca][Zn]2[Ca][Zn]1\nZn (2d) [Zn]1[P][Zn]23[P]1([Zn][P]3)[Zn][P]2", "cif_p1": "data_Ca(ZnP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(ZnP)2\n_chemical_formula_sum 'Ca1 Zn2 P2'\n_cell_volume 97.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Zn Zn3 1 0.33 0.67 0.63 1.0\n Zn Zn4 1 0.67 0.33 0.37 1.0\n P P0 1 0.67 0.33 0.74 1.0\n P P1 1 0.33 0.67 0.26 1.0\n", "composition": "CaP2Zn2", "crystal_llm_rep": "4.0 4.0 6.8\n90 90 119\nCa\n0.00 0.00 0.00\nZn\n0.33 0.67 0.63\nZn\n0.67 0.33 0.37\nP\n0.67 0.33 0.74\nP\n0.33 0.67 0.26", "composition_energy": 1.0959999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03567", "zmatrix": "Y\nSi 1 3.1\nSi 1 3.6 2 67\nNi 2 2.3 3 37 1 90\nNi 2 2.3 3 37 4 180", "atoms_params": {}, "local_env": "I4/mmm\nY (1a) [Si]12[Ni@]34[Ni@@]51[Ni@]16[Ni@]73[Si@]34[Y]489%10[Si@]%112[Ni@@]2%12[Ni@@]%13%11[Si@@]39[Ni@]3%13[Ni@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nNi (2d) [Ni]1[Si]234[Ni][Si]567[Ni]89%104[Si]1([Y]5)([Y]6)[Ni]8[Si]9([Y]2)([Y]3)[Ni]7%10\nSi (2e) [Y]1[Si]234[Si]5671[Ni@]18[Y@@]93[Y]3%104[Y@@]42[Ni@]51[Ni]7%104[Ni]6893", "cif_p1": "data_Y(SiNi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 5.55\n_cell_angle_alpha 110.91\n_cell_angle_beta 110.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(SiNi)2\n_chemical_formula_sum 'Y1 Si2 Ni2'\n_cell_volume 75.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.63 0.63 0.25 1.0\n Si Si2 1 0.37 0.37 0.75 1.0\n Ni Ni3 1 0.25 0.75 0.5 1.0\n Ni Ni4 1 0.75 0.25 0.5 1.0\n", "composition": "Ni2Si2Y", "crystal_llm_rep": "4.0 4.0 5.6\n110 110 90\nY\n0.00 0.00 0.00\nSi\n0.63 0.63 0.25\nSi\n0.37 0.37 0.75\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50", "composition_energy": 0.3727572815533981, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03570", "zmatrix": "Ca\nCd 1 5.3\nCd 2 3.2 1 44\nAs 3 2.7 2 57 1 38\nAs 2 2.7 3 57 4 -180", "atoms_params": {}, "local_env": "P-3m1\nCa (1a) [As][Ca][As].[As].[As].[As].[As]\nAs (2d) [Cd]1[As]2[Cd][Cd]1[Cd]2.[Ca].[Ca].[Ca]\nCd (2d) [Cd]1[As][Cd]234[Cd]([As]1[Cd]2[As]3)[As]4", "cif_p1": "data_Ca(CdAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(CdAs)2\n_chemical_formula_sum 'Ca1 Cd2 As2'\n_cell_volume 124.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Cd Cd3 1 0.33 0.67 0.63 1.0\n Cd Cd4 1 0.67 0.33 0.37 1.0\n As As1 1 0.33 0.67 0.24 1.0\n As As2 1 0.67 0.33 0.76 1.0\n", "composition": "As2CaCd2", "crystal_llm_rep": "4.5 4.5 7.2\n90 90 120\nCa\n0.00 0.00 0.00\nCd\n0.33 0.67 0.63\nCd\n0.67 0.33 0.37\nAs\n0.33 0.67 0.24\nAs\n0.67 0.33 0.76", "composition_energy": 1.3119999999999998, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03576", "zmatrix": "Ba\nZr 1 3.7\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nO 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (3c) [Zr]O[Zr]", "cif_p1": "data_BaZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaZrO3\n_chemical_formula_sum 'Ba1 Zr1 O3'\n_cell_volume 77.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Zr Zr3 1 0.5 0.5 0.5 1.0\n O O0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.5 0.0 1.0\n O O2 1 0.0 0.5 0.5 1.0\n", "composition": "BaO3Zr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nZr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.613, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03581", "zmatrix": "Sr\nAl 1 3.7\nAl 2 3.1 1 102\nSi 3 2.5 2 54 1 144\nSi 2 2.5 3 54 1 36", "atoms_params": {}, "local_env": "P-3m1\nSr (1a) [Si]1[Al][Si][Al][Si]([Al]1)[Sr][Si]1[Al][Si][Al][Si][Al]1\nSi (2d) [Al][Si]1([Al])([Al])([Al])[Sr][Sr]1.[Sr]\nAl (2d) [Si]1[Al][Si]23[Al]1([Si][Al]3)[Si][Al]2", "cif_p1": "data_Sr(AlSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(AlSi)2\n_chemical_formula_sum 'Sr1 Al2 Si2'\n_cell_volume 114.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.67 0.33 0.37 1.0\n Al Al1 1 0.33 0.67 0.63 1.0\n Si Si2 1 0.67 0.33 0.72 1.0\n Si Si3 1 0.33 0.67 0.28 1.0\n", "composition": "Al2Si2Sr", "crystal_llm_rep": "4.2 4.2 7.4\n90 90 120\nSr\n0.00 0.00 0.00\nAl\n0.67 0.33 0.37\nAl\n0.33 0.67 0.63\nSi\n0.67 0.33 0.72\nSi\n0.33 0.67 0.28", "composition_energy": 1.5157572815533982, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03583", "zmatrix": "Ho\nNi 1 3.1\nNi 2 2.4 1 59\nNi 3 2.8 1 60 2 122\nNi 4 2.4 1 73 3 122\nNi 4 2.4 3 55 2 -32", "atoms_params": {}, "local_env": "P6/mmm\nHo (1a) [Ni@@]123[Ni@]45[Ni]6783[Ni]39%102[Ni@]21[Ni@]1%11[Ni]%12%132[Ni@]29[Ni@]63[Ni@]38[Ni]685[Ni@@]54[Ni@]41[Ni]19%145[Ho]7%10%126[Ni]5%1149[Ni@@]%132[Ni@]%145[Ni@@]381\nNi (2c) [Ni]123[Ni]4567[Ho]89%102[Ni]2%11%121[Ho]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Ho]%14%1531[Ni]%1342\nNi (3g) [Ni]1234[Ho]567[Ho]891[Ni]1%10%112[Ni]2%12%133[Ni]3%1445[Ni]45%156[Ni]6%1678[Ni]791([Ho]1%102[Ho]%13%145[Ni]%15%1671)[Ni]%11%12346", "cif_p1": "data_HoNi5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoNi5\n_chemical_formula_sum 'Ho1 Ni5'\n_cell_volume 80.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho5 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.33 0.67 0.0 1.0\n Ni Ni2 1 0.67 0.33 0.0 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.5 0.5 0.5 1.0\n", "composition": "HoNi5", "crystal_llm_rep": "4.9 4.9 4.0\n90 90 119\nHo\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00\nNi\n0.50 0.00 0.50\nNi\n0.50 0.50 0.50", "composition_energy": 0.082, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-03587", "zmatrix": "Sc\nCu 1 3.2\nS 2 2.3 1 55\nS 2 2.3 3 111 1 134", "atoms_params": {}, "local_env": "P3m1\nSc (1a) [S][Sc]([S])([S])([S])([S])[S]\nCu (1b) [S][Cu]([S])([S])[S]\nS (1b) [Sc]S([Cu])([Sc])[Sc]\nS (1c) [Cu]12[Sc]345[Sc]671S1823[Cu]4[Sc]561[Cu]78", "cif_p1": "data_ScCuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 6.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuS2\n_chemical_formula_sum 'Sc1 Cu1 S2'\n_cell_volume 73.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc2 1 0.0 0.0 0.0 1.0\n Cu Cu3 1 0.33 0.67 0.4 1.0\n S S0 1 0.67 0.33 0.26 1.0\n S S1 1 0.33 0.67 0.78 1.0\n", "composition": "CuS2Sc", "crystal_llm_rep": "3.8 3.8 6.0\n90 90 119\nSc\n0.00 0.00 0.00\nCu\n0.33 0.67 0.40\nS\n0.67 0.33 0.26\nS\n0.33 0.67 0.78", "composition_energy": 0.5720000000000001, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-03590", "zmatrix": "Ba\nBa 1 5.4\nCl 2 3.2 1 36\nCl 1 3.2 2 36 3 180\nF 2 2.7 4 68 3 -141\nF 2 2.7 5 72 4 73", "atoms_params": {}, "local_env": "P4/nmm\nF (2a) F[Ba]F.F[Ba].F[Ba].F[Ba].[Cl].[Cl].[Cl].[Cl]\nCl (2c) F[Ba]F.Cl[Ba]Cl.F[Ba].F[Ba].[Cl].[Cl].[Cl].[Ba]\nBa (2c) F[Ba]F.[F].[F].[Cl].[Cl].[Cl].[Cl].[Cl]", "cif_p1": "data_BaClF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaClF\n_chemical_formula_sum 'Ba2 Cl2 F2'\n_cell_volume 146.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.75 0.75 0.79 1.0\n Ba Ba5 1 0.25 0.25 0.21 1.0\n Cl Cl2 1 0.25 0.25 0.65 1.0\n Cl Cl3 1 0.75 0.75 0.35 1.0\n F F0 1 0.75 0.25 0.0 1.0\n F F1 1 0.25 0.75 0.0 1.0\n", "composition": "Ba2Cl2F2", "crystal_llm_rep": "4.5 4.5 7.3\n90 90 90\nBa\n0.75 0.75 0.79\nBa\n0.25 0.25 0.21\nCl\n0.25 0.25 0.65\nCl\n0.75 0.75 0.35\nF\n0.75 0.25 0.00\nF\n0.25 0.75 0.00", "composition_energy": 1.282, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03594", "zmatrix": "Zr\nZr 1 3.8\nSn 2 3.0 1 55\nSn 2 3.0 3 66 1 -65\nSn 1 3.0 2 55 4 -98\nSn 1 3.0 5 66 2 65", "atoms_params": {}, "local_env": "Fddd\nZr (2a) [Sn][Sn][Zr]([Sn][Sn])([Sn][Sn])([Sn][Sn])([Sn])[Sn]\nSn (4f) [Sn]1[Zr@]23[Sn]4[Zr]567[Zr@@]81[Sn]1[Zr]93([Sn]2[Zr@@]79[Sn]58)[Sn@]461", "cif_p1": "data_ZrSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.64\n_cell_length_c 5.76\n_cell_angle_alpha 104.65\n_cell_angle_beta 104.65\n_cell_angle_gamma 118.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSn2\n_chemical_formula_sum 'Zr2 Sn4'\n_cell_volume 139.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.62 0.88 0.75 1.0\n Zr Zr1 1 0.38 0.12 0.25 1.0\n Sn Sn2 1 0.96 0.54 0.75 1.0\n Sn Sn3 1 0.29 0.21 0.75 1.0\n Sn Sn4 1 0.04 0.46 0.25 1.0\n Sn Sn5 1 0.71 0.79 0.25 1.0\n", "composition": "Sn4Zr2", "crystal_llm_rep": "5.6 5.6 5.8\n104 104 118\nZr\n0.62 0.88 0.75\nZr\n0.38 0.12 0.25\nSn\n0.96 0.54 0.75\nSn\n0.29 0.21 0.75\nSn\n0.04 0.46 0.25\nSn\n0.71 0.79 0.25", "composition_energy": 2.4059999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03608", "zmatrix": "K\nK 1 4.3\nLi 1 3.6 2 93\nLi 3 3.4 1 61 2 92\nTe 2 3.6 1 54 3 151\nTe 3 2.9 4 53 1 82", "atoms_params": {}, "local_env": "P4/nmm\nLi (2a) [Li][Te][Li].[Li][Te].[Li][Te].[Li][Te].[K].[K].[K].[K]\nTe (2c) [Li][Te][Li].[Li][K].[Li][K].[K].[K].[K]\nK (2c) [Li][Te][Li].[Li][Te][K].[K][Te][K].[Li][Te].[K].[K].[Te]", "cif_p1": "data_KLiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 7.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiTe\n_chemical_formula_sum 'K2 Li2 Te2'\n_cell_volume 183.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.75 0.33 1.0\n K K1 1 0.25 0.25 0.67 1.0\n Li Li2 1 0.75 0.25 0.0 1.0\n Li Li3 1 0.25 0.75 0.0 1.0\n Te Te4 1 0.75 0.75 0.8 1.0\n Te Te5 1 0.25 0.25 0.2 1.0\n", "composition": "K2Li2Te2", "crystal_llm_rep": "4.9 4.9 7.8\n90 90 90\nK\n0.75 0.75 0.33\nK\n0.25 0.25 0.67\nLi\n0.75 0.25 0.00\nLi\n0.25 0.75 0.00\nTe\n0.75 0.75 0.80\nTe\n0.25 0.25 0.20", "composition_energy": 0.916, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03611", "zmatrix": "La\nLa 1 5.9\nSi 2 3.2 1 23\nSi 3 2.4 1 65 2 0\nSi 3 2.3 1 69 4 136\nSi 5 2.4 1 65 3 -136", "atoms_params": {}, "local_env": "C2/c\nLa (2e) [Si]1[Si][Si]2[La@@]34[Si]1[Si][Si][Si]4[Si][Si][Si]3[Si][Si]2\nSi (4f) [Si][Si]([La])([La])([Si])[Si]", "cif_p1": "data_LaSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 7.57\n_cell_angle_alpha 106.92\n_cell_angle_beta 106.92\n_cell_angle_gamma 89.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSi2\n_chemical_formula_sum 'La2 Si4'\n_cell_volume 130.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.25 0.75 0.5 1.0\n La La1 1 1.0 0.0 0.0 1.0\n Si Si2 1 0.66 0.17 0.33 1.0\n Si Si3 1 0.58 0.58 0.17 1.0\n Si Si4 1 0.83 0.34 0.67 1.0\n Si Si5 1 0.42 0.42 0.83 1.0\n", "composition": "La2Si4", "crystal_llm_rep": "4.3 4.3 7.6\n106 106 89\nLa\n0.25 0.75 0.50\nLa\n1.00 0.00 0.00\nSi\n0.66 0.17 0.33\nSi\n0.58 0.58 0.17\nSi\n0.83 0.34 0.67\nSi\n0.42 0.42 0.83", "composition_energy": 0.5755145631067962, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-03612", "zmatrix": "Hf\nHf 1 3.4\nHf 2 2.9 1 64\nHf 3 3.4 2 64 1 -180\nGa 1 2.9 3 98 2 177\nGa 5 2.6 3 33 1 111", "atoms_params": {}, "local_env": "I4/mcm\nGa (2a) [Ga]12[Ga]3[Hf]4562[Hf]278[Ga]1[Hf]192[Hf]23([Hf@]35[Hf@]47[Hf@]923)[Hf@]681\nHf (4h) [Hf]12[Hf]3[Hf]451[Ga]1[Hf]675[Hf]523[Hf@@]2([Hf@@]35[Ga]1[Hf]23)[Ga]7[Ga]46", "cif_p1": "data_Hf2Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 76.29\n_cell_angle_beta 60.86\n_cell_angle_gamma 60.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2Ga\n_chemical_formula_sum 'Hf4 Ga2'\n_cell_volume 119.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.15 0.5 0.19 1.0\n Hf Hf3 1 0.35 0.81 0.5 1.0\n Hf Hf4 1 0.65 0.19 0.5 1.0\n Hf Hf5 1 0.85 0.5 0.81 1.0\n Ga Ga0 1 0.25 0.0 0.0 1.0\n Ga Ga1 1 0.75 0.0 0.0 1.0\n", "composition": "Ga2Hf4", "crystal_llm_rep": "5.3 5.4 5.4\n76 60 60\nHf\n0.15 0.50 0.19\nHf\n0.35 0.81 0.50\nHf\n0.65 0.19 0.50\nHf\n0.85 0.50 0.81\nGa\n0.25 0.00 0.00\nGa\n0.75 0.00 0.00", "composition_energy": 1.1179999999999999, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-03619", "zmatrix": "Th\nTh 1 4.7\nGe 2 3.1 1 110\nGe 3 2.8 2 63 1 -101\nS 2 2.9 1 37 3 -29\nS 1 2.9 2 37 5 180", "atoms_params": {}, "local_env": "I4/mmm\nGe (2c) [Th]12[Th]3[Ge]4[Ge@@]56[Ge]1[Th]([Ge]25)[Th]4[Ge]36\nS (2e) S1[Th]234S[Th@@]56[Th@@]71[S]145[Th@@]7(S2)[Th@]61S3\nTh (2e) [S][Th]([Ge]1[Ge][Ge][Ge]1)([S])([S])([S])[S]", "cif_p1": "data_ThGeS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 9.03\n_cell_angle_alpha 102.69\n_cell_angle_beta 102.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThGeS\n_chemical_formula_sum 'Th2 Ge2 S2'\n_cell_volume 135.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.86 0.86 0.72 1.0\n Th Th5 1 0.14 0.14 0.28 1.0\n Ge Ge2 1 0.5 0.0 0.0 1.0\n Ge Ge3 1 0.0 0.5 0.0 1.0\n S S0 1 0.69 0.69 0.37 1.0\n S S1 1 0.31 0.31 0.63 1.0\n", "composition": "Ge2S2Th2", "crystal_llm_rep": "4.0 4.0 9.0\n102 102 89\nTh\n0.86 0.86 0.72\nTh\n0.14 0.14 0.28\nGe\n0.50 0.00 0.00\nGe\n0.00 0.50 0.00\nS\n0.69 0.69 0.37\nS\n0.31 0.31 0.63", "composition_energy": 1.358, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03620", "zmatrix": "Pr\nGa 1 3.3\nGa 2 2.5 1 68", "atoms_params": {}, "local_env": "P6/mmm\nPr (1a) [Ga]1=[Ga][Ga]2[Pr@@]3([Ga]1[Ga]=[Ga]2)[Ga]1[Ga]=[Ga][Ga]3[Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Pr@]45[Pr]673[Ga]2[Pr]236[Ga]1[Pr@]42[Pr]5[Pr]73", "cif_p1": "data_PrGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrGa2\n_chemical_formula_sum 'Pr1 Ga2'\n_cell_volume 69.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.67 0.33 0.5 1.0\n Ga Ga1 1 0.33 0.67 0.5 1.0\n", "composition": "Ga2Pr", "crystal_llm_rep": "4.3 4.3 4.4\n90 90 119\nPr\n0.00 0.00 0.00\nGa\n0.67 0.33 0.50\nGa\n0.33 0.67 0.50", "composition_energy": 0.84, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03641", "zmatrix": "Ba\nBa 1 4.6\nCo 2 6.2 1 112\nCo 2 4.5 1 60 3 11\nCo 2 3.3 3 22 4 -162\nCo 4 3.4 3 68 5 -180\nN 4 1.8 6 20 3 -81\nN 3 1.8 5 20 4 81\nN 4 1.8 7 129 2 -47\nN 3 1.8 8 129 6 76", "atoms_params": {}, "local_env": "I4/mcm\nBa (2a) N1=[Co]N=[Co]N([Co]=N[Co]1)[Ba]N1[Co]N=[Co]N=[Co]N=[Co]1\nN (4h) [Co]N1[Co][Co]1\nCo (4h) [N][Co](=[N])[N]", "cif_p1": "data_Ba(CoN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 6.09\n_cell_length_c 9.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 43.3\n_cell_angle_gamma 60.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(CoN)2\n_chemical_formula_sum 'Ba2 Co4 N4'\n_cell_volume 169.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.25 1.0\n Ba Ba1 1 0.0 0.0 0.75 1.0\n Co Co2 1 0.74 0.5 0.63 1.0\n Co Co3 1 0.26 0.5 0.37 1.0\n Co Co4 1 0.26 0.24 0.87 1.0\n Co Co5 1 0.74 0.76 0.13 1.0\n N N6 1 0.67 0.5 0.16 1.0\n N N7 1 0.33 0.5 0.84 1.0\n N N8 1 0.33 0.17 0.34 1.0\n N N9 1 0.67 0.83 0.66 1.0\n", "composition": "Ba2Co4N4", "crystal_llm_rep": "6.3 6.1 9.1\n89 43 60\nBa\n0.00 0.00 0.25\nBa\n0.00 0.00 0.75\nCo\n0.74 0.50 0.63\nCo\n0.26 0.50 0.37\nCo\n0.26 0.24 0.87\nCo\n0.74 0.76 0.13\nN\n0.67 0.50 0.16\nN\n0.33 0.50 0.84\nN\n0.33 0.17 0.34\nN\n0.67 0.83 0.66", "composition_energy": 1.0599999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03642", "zmatrix": "K\nK 1 4.3\nCd 1 3.8 2 96\nCd 3 3.4 1 63 2 93\nSb 2 3.6 1 55 3 153\nSb 3 3.0 4 55 1 75", "atoms_params": {}, "local_env": "P4/nmm\nCd (2a) [K][Cd]1[Sb]2[Cd][Sb]3[Cd]42([Sb]1[Cd][Sb]4[Cd]3([K])[K])[K]\nSb (2c) [K][Cd][Sb]([Cd]([K])[K])[Cd].[K][Cd].[K]\nK (2c) [K][Sb]1[Cd][Sb][Cd][Sb][Cd][Sb][Cd]1.[K][Sb]([K])[K].[K]", "cif_p1": "data_KCdSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 8.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCdSb\n_chemical_formula_sum 'K2 Cd2 Sb2'\n_cell_volume 197.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.75 0.34 1.0\n K K1 1 0.25 0.25 0.66 1.0\n Cd Cd2 1 0.75 0.25 0.0 1.0\n Cd Cd3 1 0.25 0.75 0.0 1.0\n Sb Sb4 1 0.75 0.75 0.79 1.0\n Sb Sb5 1 0.25 0.25 0.21 1.0\n", "composition": "Cd2K2Sb2", "crystal_llm_rep": "4.9 4.9 8.4\n90 90 90\nK\n0.75 0.75 0.34\nK\n0.25 0.25 0.66\nCd\n0.75 0.25 0.00\nCd\n0.25 0.75 0.00\nSb\n0.75 0.75 0.79\nSb\n0.25 0.25 0.21", "composition_energy": 1.4240000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03643", "zmatrix": "Tm\nTm 1 3.3\nTm 1 3.3 2 60\nAl 1 3.3 2 60 3 -71\nN 1 2.3 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [Tm@]123[Tm@]45[Tm@]63[Tm]378[Tm@]92[Tm@]21[Tm@]14[Tm]4%105[Tm]567[Al]6784[Tm]421[Tm]396[Tm]%10574\nN (1b) [Tm][N]([Tm]1[Tm][Tm]1)([Tm])[Tm]\nTm (3c) [N][Tm][N]", "cif_p1": "data_Tm3AlN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm3AlN\n_chemical_formula_sum 'Tm3 Al1 N1'\n_cell_volume 102.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.5 0.5 0.0 1.0\n Tm Tm1 1 0.5 0.0 0.5 1.0\n Tm Tm2 1 0.0 0.5 0.5 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", "composition": "AlNTm3", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nTm\n0.50 0.50 0.00\nTm\n0.50 0.00 0.50\nTm\n0.00 0.50 0.50\nAl\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", "composition_energy": 0.5920000000000001, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03647", "zmatrix": "Ti\nPb 1 3.4\nO 1 1.8 2 127\nO 1 2.0 2 46 3 72\nO 1 2.0 2 46 4 -145", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [O][Pb]([O])([O])[O].[O].[O].[O].[O]\nO (1b) O=[Ti]\nTi (1b) [O][Ti]([O])([O])([O])[O]\nO (2c) [Pb]1O[Ti]2O[Pb]O[Ti](O1)O2", "cif_p1": "data_TiPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPbO3\n_chemical_formula_sum 'Ti1 Pb1 O3'\n_cell_volume 68.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.52 1.0\n Pb Pb1 1 0.0 0.0 0.97 1.0\n O O2 1 0.5 0.5 0.14 1.0\n O O3 1 0.0 0.5 0.63 1.0\n O O4 1 0.5 0.0 0.63 1.0\n", "composition": "O3PbTi", "crystal_llm_rep": "3.9 3.9 4.6\n90 90 90\nTi\n0.50 0.50 0.52\nPb\n0.00 0.00 0.97\nO\n0.50 0.50 0.14\nO\n0.00 0.50 0.63\nO\n0.50 0.00 0.63", "composition_energy": 0.8600000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03663", "zmatrix": "Pt\nPt 1 3.7\nF 1 3.8 2 82\nF 1 3.8 2 73 3 81\nF 2 2.0 4 32 1 156\nF 1 2.1 4 47 3 46\nF 5 2.9 4 66 2 118\nF 1 2.0 2 25 6 -54\nF 4 2.9 3 33 8 -90\nF 1 1.9 8 90 6 91", "atoms_params": {}, "local_env": "Fdd2\nPt (2a) F[Pt](F)(F)(F)(F)F\nF (4b) F[Pt]\nF (4b) F[Pt](F)F.F[Pt]", "cif_p1": "data_PtF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6\n_cell_length_b 5.6\n_cell_length_c 5.69\n_cell_angle_alpha 106.28\n_cell_angle_beta 106.28\n_cell_angle_gamma 115.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtF4\n_chemical_formula_sum 'Pt2 F8'\n_cell_volume 137.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt8 1 0.75 0.25 0.5 1.0\n Pt Pt9 1 0.0 0.0 0.0 1.0\n F F0 1 0.99 0.76 0.18 1.0\n F F1 1 0.58 0.81 0.82 1.0\n F F2 1 0.03 0.31 0.32 1.0\n F F3 1 0.99 0.72 0.68 1.0\n F F4 1 0.06 0.28 0.82 1.0\n F F5 1 0.47 0.24 0.18 1.0\n F F6 1 0.56 0.83 0.32 1.0\n F F7 1 0.51 0.24 0.68 1.0\n", "composition": "F8Pt2", "crystal_llm_rep": "5.6 5.6 5.7\n106 106 115\nPt\n0.75 0.25 0.50\nPt\n0.00 0.00 0.00\nF\n0.99 0.76 0.18\nF\n0.58 0.81 0.82\nF\n0.03 0.31 0.32\nF\n0.99 0.72 0.68\nF\n0.06 0.28 0.82\nF\n0.47 0.24 0.18\nF\n0.56 0.83 0.32\nF\n0.51 0.24 0.68", "composition_energy": 0.56, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03664", "zmatrix": "Li\nLi 1 7.1\nNb 1 4.0 2 180\nNb 1 3.1 2 0 3 90\nO 4 2.2 1 47 2 20\nO 4 2.2 1 47 5 120\nO 4 2.2 1 47 6 120\nO 4 1.9 7 89 6 90\nO 4 1.9 5 89 7 90\nO 4 1.9 6 89 5 90", "atoms_params": {}, "local_env": "R3c\nLi (2a) [Li][O].[O].[O].[O].[O].[O]\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nO (6b) [Li]O[Nb].[Li][Nb]", "cif_p1": "data_LiNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 5.59\n_cell_angle_alpha 55.68\n_cell_angle_beta 55.68\n_cell_angle_gamma 55.68\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNbO3\n_chemical_formula_sum 'Li2 Nb2 O6'\n_cell_volume 111.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.28 0.28 0.28 1.0\n Li Li1 1 0.78 0.78 0.78 1.0\n Nb Nb8 1 0.0 0.0 0.0 1.0\n Nb Nb9 1 0.5 0.5 0.5 1.0\n O O2 1 0.11 0.36 0.72 1.0\n O O3 1 0.72 0.11 0.36 1.0\n O O4 1 0.36 0.72 0.11 1.0\n O O5 1 0.86 0.61 0.22 1.0\n O O6 1 0.22 0.86 0.61 1.0\n O O7 1 0.61 0.22 0.86 1.0\n", "composition": "Li2Nb2O6", "crystal_llm_rep": "5.6 5.6 5.6\n55 55 55\nLi\n0.28 0.28 0.28\nLi\n0.78 0.78 0.78\nNb\n0.00 0.00 0.00\nNb\n0.50 0.50 0.50\nO\n0.11 0.36 0.72\nO\n0.72 0.11 0.36\nO\n0.36 0.72 0.11\nO\n0.86 0.61 0.22\nO\n0.22 0.86 0.61\nO\n0.61 0.22 0.86", "composition_energy": 0.528, "geometry_energy": 0.9}, {"mbid": "mb-log-gvrh-03665", "zmatrix": "Ca\nCa 1 4.2\nCa 1 4.2 2 60\nAs 1 3.0 2 45 3 55\nBr 2 3.0 3 45 4 180\nBr 1 3.0 3 45 4 180\nBr 1 3.0 2 45 5 -90", "atoms_params": {}, "local_env": "Pm-3m\nAs (1a) [Ca][As]([Ca])[Ca].[Ca].[Ca].[Ca]\nBr (3c) [Ca]Br.[Ca].[Ca].[Ca]\nCa (3d) [As][Ca]Br.[As].[Br].[Br].[Br]", "cif_p1": "data_Ca3AsBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 5.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3AsBr3\n_chemical_formula_sum 'Ca3 As1 Br3'\n_cell_volume 212.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.0 0.0 1.0\n Ca Ca1 1 0.0 0.5 0.0 1.0\n Ca Ca2 1 0.0 0.0 0.5 1.0\n As As3 1 0.0 0.0 0.0 1.0\n Br Br4 1 0.0 0.5 0.5 1.0\n Br Br5 1 0.5 0.0 0.5 1.0\n Br Br6 1 0.5 0.5 0.0 1.0\n", "composition": "AsBr3Ca3", "crystal_llm_rep": "6.0 6.0 6.0\n90 90 90\nCa\n0.50 0.00 0.00\nCa\n0.00 0.50 0.00\nCa\n0.00 0.00 0.50\nAs\n0.00 0.00 0.00\nBr\n0.00 0.50 0.50\nBr\n0.50 0.00 0.50\nBr\n0.50 0.50 0.00", "composition_energy": 1.7759999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03671", "zmatrix": "Hf\nHf 1 6.2\nHf 2 3.1 1 21\nHf 2 3.5 3 140 1 180\nS 3 2.6 1 48 2 -60\nS 4 2.6 2 48 3 60", "atoms_params": {}, "local_env": "P6_3/mmc\nS (2b) [Hf@@]123[Hf@@]45[Hf@@]62S2734[Hf@@]31[Hf@@]52[Hf@@]673\nHf (4f) [S@@]12[Hf@]34[Hf@@]51[Hf@@]16[Hf]785[Hf]59%102[Hf]247[Hf@@]43[S@]9[Hf@]34[Hf]8%102[Hf@]63[S@@]15", "cif_p1": "data_Hf2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 11.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2S\n_chemical_formula_sum 'Hf4 S2'\n_cell_volume 117.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf2 1 0.67 0.33 0.9 1.0\n Hf Hf3 1 0.33 0.67 0.4 1.0\n Hf Hf4 1 0.67 0.33 0.6 1.0\n Hf Hf5 1 0.33 0.67 0.1 1.0\n S S0 1 0.0 0.0 0.75 1.0\n S S1 1 0.0 0.0 0.25 1.0\n", "composition": "Hf4S2", "crystal_llm_rep": "3.4 3.4 11.8\n90 90 120\nHf\n0.67 0.33 0.90\nHf\n0.33 0.67 0.40\nHf\n0.67 0.33 0.60\nHf\n0.33 0.67 0.10\nS\n0.00 0.00 0.75\nS\n0.00 0.00 0.25", "composition_energy": 0.8360000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03676", "zmatrix": "Be\nPd 1 3.5\nPd 1 2.4 2 54", "atoms_params": {}, "local_env": "I4/mmm\nBe (1a) [Be]1[Pd]234[Be][Pd@]56[Pd]781[Be][Pd@@]4([Pd@@]17[Pd@]36[Be]1)[Pd@]18[Pd@@]25[Be]1\nPd (2e) [Be]1[Pd@@]23[Be][Pd]456[Pd]71([Pd@@]12[Pd@@]23[Pd@]3([Pd@@]71[Pd]3)[Pd@]52[Be]6)[Be]4", "cif_p1": "data_BePd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.77\n_cell_length_b 2.77\n_cell_length_c 5.34\n_cell_angle_alpha 105.06\n_cell_angle_beta 105.06\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePd2\n_chemical_formula_sum 'Be1 Pd2'\n_cell_volume 38.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.36 0.36 0.71 1.0\n Pd Pd2 1 0.64 0.64 0.29 1.0\n", "composition": "BePd2", "crystal_llm_rep": "2.8 2.8 5.3\n105 105 90\nBe\n0.00 0.00 0.00\nPd\n0.36 0.36 0.71\nPd\n0.64 0.64 0.29", "composition_energy": 0.181, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03680", "zmatrix": "B\nB 1 2.6\nB 2 2.6 1 60\nB 2 3.8 1 70 3 -102\nB 4 2.6 2 70 3 58\nB 4 2.6 5 60 3 67\nB 1 3.1 2 83 3 -86\nB 7 1.8 2 55 3 -113\nB 8 1.8 7 60 3 57\nB 4 3.1 6 83 5 -86\nB 10 1.8 5 55 6 113\nB 10 1.8 11 60 6 57\nO 6 1.5 4 31 5 -17\nO 3 1.5 2 31 1 -17", "atoms_params": {}, "local_env": "R-3m\nO (2c) [B]O[B].[B]\nB (6h) [B][B]12B3[B]B2B1[B]3\nB (6h) [O][B]12B3[B]B2B1[B]3", "cif_p1": "data_B6O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 5.15\n_cell_angle_alpha 63.11\n_cell_angle_beta 63.11\n_cell_angle_gamma 63.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B6O\n_chemical_formula_sum 'B12 O2'\n_cell_volume 103.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.8 0.32 0.8 1.0\n B B1 1 0.8 0.8 0.32 1.0\n B B2 1 0.32 0.8 0.8 1.0\n B B3 1 0.68 0.2 0.2 1.0\n B B4 1 0.2 0.68 0.2 1.0\n B B5 1 0.2 0.2 0.68 1.0\n B B6 1 1.0 0.67 1.0 1.0\n B B7 1 1.0 1.0 0.67 1.0\n B B8 1 0.67 1.0 1.0 1.0\n B B9 1 0.33 0.0 0.0 1.0\n B B10 1 0.0 0.33 0.0 1.0\n B B11 1 0.0 0.0 0.33 1.0\n O O12 1 0.38 0.38 0.38 1.0\n O O13 1 0.62 0.62 0.62 1.0\n", "composition": "B12O2", "crystal_llm_rep": "5.2 5.2 5.2\n63 63 63\nB\n0.80 0.32 0.80\nB\n0.80 0.80 0.32\nB\n0.32 0.80 0.80\nB\n0.68 0.20 0.20\nB\n0.20 0.68 0.20\nB\n0.20 0.20 0.68\nB\n1.00 0.67 1.00\nB\n1.00 1.00 0.67\nB\n0.67 1.00 1.00\nB\n0.33 0.00 0.00\nB\n0.00 0.33 0.00\nB\n0.00 0.00 0.33\nO\n0.38 0.38 0.38\nO\n0.62 0.62 0.62", "composition_energy": 2.28, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03691", "zmatrix": "Ta\nNi 1 2.6\nNi 1 2.6 2 60", "atoms_params": {}, "local_env": "I4/mmm\nTa (1a) [Ni]1[Ni]2[Ni]34[Ni][Ni]5[Ni]61[Ni]1[Ta]725([Ni]6[Ni]37)[Ni]41\nNi (2e) [Ni]1[Ta]23[Ni][Ta]456[Ta]781[Ni]19%104[Ni]2[Ta]289[Ni]57[Ta]6%102[Ni]31", "cif_p1": "data_TaNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.17\n_cell_length_b 3.17\n_cell_length_c 4.54\n_cell_angle_alpha 110.44\n_cell_angle_beta 110.44\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaNi2\n_chemical_formula_sum 'Ta1 Ni2'\n_cell_volume 39.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta2 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.33 0.33 0.67 1.0\n Ni Ni1 1 0.67 0.67 0.33 1.0\n", "composition": "Ni2Ta", "crystal_llm_rep": "3.2 3.2 4.5\n110 110 89\nTa\n0.00 0.00 0.00\nNi\n0.33 0.33 0.67\nNi\n0.67 0.67 0.33", "composition_energy": 0.111, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03703", "zmatrix": "Lu\nLu 1 5.7\nLu 1 6.4 2 75\nLu 1 3.6 2 38 3 -40\nLu 2 3.6 4 85 1 -86\nLu 2 3.3 1 30 4 122\nLu 1 3.3 3 17 4 -119\nLu 7 3.3 3 65 4 -62\nTe 2 3.1 8 46 4 -85", "atoms_params": {}, "local_env": "P-62m\nTe (1b) [Te]1[Lu@]23[Lu@]41[Lu@@]12[Lu]2[Lu]1[Lu@@]12[Lu]2[Lu@]34[Lu]12\nLu (2c) [Lu]12[Lu]345[Lu]678[Lu@@]91[Lu]1%10%11[Lu@@]%122[Lu]2%134[Lu]436[Lu]5712[Lu]%11%12%13[Lu]4[Lu@]89%10\nLu (3f) [Te]1[Lu]23[Lu]4[Lu]567[Lu]89%101[Lu]135[Lu]359[Lu]2[Lu]5[Lu]([Te]8)([Lu]6%1013)[Lu]47\nLu (3g) [Te]1[Lu@@]23[Lu@@]41[Lu]156[Lu]782[Lu]293[Lu@@]37[Lu]7%109[Lu]958[Lu]563[Lu]341[Lu]([Lu]27)[Lu]%10953", "cif_p1": "data_Lu8Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.03\n_cell_length_b 9.03\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu8Te\n_chemical_formula_sum 'Lu8 Te1'\n_cell_volume 261.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu1 1 0.72 0.72 0.0 1.0\n Lu Lu2 1 0.0 0.28 0.0 1.0\n Lu Lu3 1 0.61 0.0 0.5 1.0\n Lu Lu4 1 0.39 0.39 0.5 1.0\n Lu Lu5 1 0.0 0.61 0.5 1.0\n Lu Lu6 1 0.33 0.67 0.0 1.0\n Lu Lu7 1 0.67 0.33 0.0 1.0\n Lu Lu8 1 0.28 0.0 0.0 1.0\n Te Te0 1 0.0 0.0 0.5 1.0\n", "composition": "Lu8Te", "crystal_llm_rep": "9.0 9.0 3.7\n90 90 119\nLu\n0.72 0.72 0.00\nLu\n0.00 0.28 0.00\nLu\n0.61 0.00 0.50\nLu\n0.39 0.39 0.50\nLu\n0.00 0.61 0.50\nLu\n0.33 0.67 0.00\nLu\n0.67 0.33 0.00\nLu\n0.28 0.00 0.00\nTe\n0.00 0.00 0.50", "composition_energy": 0.726, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03705", "zmatrix": "Ca\nCa 1 5.7\nNi 1 3.2 2 37\nNi 2 3.2 1 37 3 -180\nGe 4 2.4 3 38 1 88\nGe 3 2.4 4 38 5 -180\nGe 4 2.3 2 68 5 139\nGe 3 2.3 1 68 6 -139", "atoms_params": {}, "local_env": "Cmcm\nGe (2c) [Ca]1[Ni]234[Ca][Ni]561[Ge]14[Ni]4([Ge]2)([Ge]6)[Ca][Ni]1([Ge]3)([Ge]5)[Ca]4\nGe (2c) [Ca][Ge@]12[Ge][Ca][Ni@]32[Ca][Ge]1[Ca]3\nNi (2c) [Ca][Ge]1[Ca][Ge@@]2([Ni]1([Ge])([Ge])[Ge][Ca]2)[Ca]\nCa (2c) [Ge]1=[Ge][Ni]2=[Ge][Ni](=[Ge]1)[Ge][Ni]1[Ge][Ni]([Ge]2)[Ge]2[Ca][Ge]1[Ge]2", "cif_p1": "data_CaNiGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.23\n_cell_length_c 8.92\n_cell_angle_alpha 103.71\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNiGe2\n_chemical_formula_sum 'Ca2 Ni2 Ge4'\n_cell_volume 149.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.25 0.89 0.78 1.0\n Ca Ca1 1 0.75 0.11 0.22 1.0\n Ni Ni2 1 0.75 0.32 0.64 1.0\n Ni Ni3 1 0.25 0.68 0.36 1.0\n Ge Ge4 1 0.75 0.75 0.5 1.0\n Ge Ge5 1 0.25 0.25 0.5 1.0\n Ge Ge6 1 0.25 0.54 0.09 1.0\n Ge Ge7 1 0.75 0.46 0.91 1.0\n", "composition": "Ca2Ge4Ni2", "crystal_llm_rep": "4.1 4.2 8.9\n103 90 90\nCa\n0.25 0.89 0.78\nCa\n0.75 0.11 0.22\nNi\n0.75 0.32 0.64\nNi\n0.25 0.68 0.36\nGe\n0.75 0.75 0.50\nGe\n0.25 0.25 0.50\nGe\n0.25 0.54 0.09\nGe\n0.75 0.46 0.91", "composition_energy": 2.0220000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03707", "zmatrix": "Sr\nSr 1 5.8\nNi 2 3.3 1 36\nNi 1 3.3 2 36 3 -180\nGe 3 2.4 2 67 4 180\nGe 4 2.4 1 67 3 -180\nGe 4 2.4 3 39 2 88\nGe 3 2.4 4 39 7 180", "atoms_params": {}, "local_env": "Cmcm\nSr (2c) [Ge]1=[Ge][Ni]2=[Ge][Ni](=[Ge]1)[Ge]1[Sr][Ge]2[Ni]2=[Ge][Ge]=[Ge][Ni]1=[Ge]2\nNi (2c) [Ge][Ni]([Ge])([Ge])([Ge])[Ge]\nGe (2c) [Sr]1[Ni]2[Sr][Ni]1[Ge]12[Ni]2[Sr][Ni]1[Sr]2\nGe (2c) [Sr][Ge@]12[Ge][Sr][Ni@]32[Sr][Ge]1[Sr]3", "cif_p1": "data_SrNiGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.43\n_cell_length_c 8.96\n_cell_angle_alpha 104.34\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNiGe2\n_chemical_formula_sum 'Sr2 Ni2 Ge4'\n_cell_volume 161.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.75 0.11 0.22 1.0\n Sr Sr7 1 0.25 0.89 0.78 1.0\n Ni Ni0 1 0.75 0.32 0.64 1.0\n Ni Ni1 1 0.25 0.68 0.36 1.0\n Ge Ge2 1 0.75 0.46 0.91 1.0\n Ge Ge3 1 0.25 0.54 0.09 1.0\n Ge Ge4 1 0.75 0.75 0.5 1.0\n Ge Ge5 1 0.25 0.25 0.5 1.0\n", "composition": "Ge4Ni2Sr2", "crystal_llm_rep": "4.2 4.4 9.0\n104 90 90\nSr\n0.75 0.11 0.22\nSr\n0.25 0.89 0.78\nNi\n0.75 0.32 0.64\nNi\n0.25 0.68 0.36\nGe\n0.75 0.46 0.91\nGe\n0.25 0.54 0.09\nGe\n0.75 0.75 0.50\nGe\n0.25 0.25 0.50", "composition_energy": 2.016, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03708", "zmatrix": "Nd\nB 1 3.2\nPt 2 2.2 1 68\nPt 3 2.9 2 70 1 -138\nPt 2 2.2 3 80 4 -67", "atoms_params": {}, "local_env": "P4mm\nNd (1a) B12[Pt@]34[Pt@]56[Pt@]73[Pt@]38[Pt@]95[Pt@@]56[Nd]6%10%114[Pt]4%12%13[Pt@@]1([Pt@@]12B5[Pt]6%121B%13[Pt@]89%11)B4[Pt@]73%10\nPt (1b) [Nd][Pt]1234[B@]56[Nd]789[Pt]%10%113[Pt@@]2([Pt@@]21[Pt]47%10[Nd@]692)[Nd@]58%11\nB (1b) [Pt][B]12[Pt]3[Pt]1[Pt][Pt]23\nPt (2c) [Pt]1[Pt]2B3[Pt]1[Pt]1423[Pt]2B4[Pt]1[Pt]2", "cif_p1": "data_NdBPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdBPt3\n_chemical_formula_sum 'Nd1 B1 Pt3'\n_cell_volume 83.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd1 1 0.0 0.0 0.98 1.0\n B B0 1 0.5 0.5 0.69 1.0\n Pt Pt2 1 0.0 0.5 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.1 1.0\n Pt Pt4 1 0.5 0.0 0.5 1.0\n", "composition": "BNdPt3", "crystal_llm_rep": "4.1 4.1 5.1\n90 90 90\nNd\n0.00 0.00 0.98\nB\n0.50 0.50 0.69\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.10\nPt\n0.50 0.00 0.50", "composition_energy": 0.43000000000000005, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03714", "zmatrix": "Tb\nTb 1 3.7\nTb 2 3.7 1 155\nZn 3 3.1 2 54 1 -49\nZn 2 3.1 4 98 3 -96\nZn 4 2.9 1 24 2 160\nNi 6 2.5 4 55 2 71\nNi 5 2.7 4 30 3 -38\nNi 6 2.7 5 30 2 -112", "atoms_params": {}, "local_env": "P-62m\nNi (1a) [Zn]12[Tb]34[Zn]5[Tb]61[Zn]1[Ni]7825[Zn]3[Tb]1([Zn]47)[Zn]68\nNi (2d) [Tb]1234[Tb]567[Zn]891[Tb]1%104[Tb]4%11%123[Zn]325[Tb]2574[Tb]4681[Ni]9%1132[Zn]%10%1254\nTb (3f) [Zn]1[Ni]2[Zn][Ni]345[Tb]672([Ni]1[Zn]3)[Ni]([Zn]7[Ni]6[Zn]4)[Zn]5\nZn (3g) [Zn]12345[Ni]678[Tb]9%10%112[Ni]2%121[Tb]1369[Tb]367[Ni]795[Tb]521[Tb]1%11%12[Ni]24([Tb]8%103[Zn]692)[Zn]751", "cif_p1": "data_TbZnNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03\n_cell_length_b 7.03\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbZnNi\n_chemical_formula_sum 'Tb3 Zn3 Ni3'\n_cell_volume 162.14\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb6 1 0.0 0.59 0.0 1.0\n Tb Tb7 1 0.41 0.41 0.0 1.0\n Tb Tb8 1 0.59 0.0 0.0 1.0\n Zn Zn3 1 0.24 0.0 0.5 1.0\n Zn Zn4 1 0.76 0.76 0.5 1.0\n Zn Zn5 1 0.0 0.24 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.67 0.33 0.5 1.0\n Ni Ni2 1 0.33 0.67 0.5 1.0\n", "composition": "Ni3Tb3Zn3", "crystal_llm_rep": "7.0 7.0 3.8\n90 90 119\nTb\n0.00 0.59 0.00\nTb\n0.41 0.41 0.00\nTb\n0.59 0.00 0.00\nZn\n0.24 0.00 0.50\nZn\n0.76 0.76 0.50\nZn\n0.00 0.24 0.50\nNi\n0.00 0.00 0.00\nNi\n0.67 0.33 0.50\nNi\n0.33 0.67 0.50", "composition_energy": 0.43800000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03718", "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.0 2 120\nMg 3 3.1 1 120 2 180\nMg 3 3.4 4 63 1 -30\nMg 4 3.4 3 63 5 180\nMg 1 3.4 2 63 3 30\nMg 2 3.4 1 63 5 60\nCu 3 2.7 5 52 1 -67\nCu 4 2.7 5 52 3 142\nCu 1 2.7 7 52 3 67\nCu 2 2.7 7 52 1 -142", "atoms_params": {}, "local_env": "Fddd\nMg (4f) [Mg][Cu]123([Mg])[Mg][Cu]45([Mg])([Mg])[Mg][Cu]5([Mg][Cu]3([Mg]1)([Mg]2)[Mg])([Mg]4)[Mg]\nMg (4g) [Mg][Cu]123[Mg][Cu]456([Mg][Cu]73([Mg]1)([Mg]2)[Mg][Mg][Cu]6([Mg]7)([Mg]4)[Mg]5)[Mg].[Mg]\nCu (4g) [Mg][Cu]123[Mg][Mg][Cu]45([Cu]3([Mg]1)([Mg]2)([Mg]4)[Mg]5)[Mg]", "cif_p1": "data_Mg2Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.23\n_cell_length_b 5.23\n_cell_length_c 9.53\n_cell_angle_alpha 97.93\n_cell_angle_beta 97.93\n_cell_angle_gamma 119.81\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Cu\n_chemical_formula_sum 'Mg8 Cu4'\n_cell_volume 217.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.46 0.71 0.42 1.0\n Mg Mg1 1 0.29 0.54 0.08 1.0\n Mg Mg2 1 0.54 0.29 0.58 1.0\n Mg Mg3 1 0.71 0.46 0.92 1.0\n Mg Mg4 1 0.29 0.71 0.75 1.0\n Mg Mg5 1 0.96 0.04 0.75 1.0\n Mg Mg6 1 0.71 0.29 0.25 1.0\n Mg Mg7 1 0.04 0.96 0.25 1.0\n Cu Cu8 1 0.0 0.25 0.5 1.0\n Cu Cu9 1 0.75 1.0 1.0 1.0\n Cu Cu10 1 1.0 0.75 0.5 1.0\n Cu Cu11 1 0.25 0.0 0.0 1.0\n", "composition": "Cu4Mg8", "crystal_llm_rep": "5.2 5.2 9.5\n97 97 119\nMg\n0.46 0.71 0.42\nMg\n0.29 0.54 0.08\nMg\n0.54 0.29 0.58\nMg\n0.71 0.46 0.92\nMg\n0.29 0.71 0.75\nMg\n0.96 0.04 0.75\nMg\n0.71 0.29 0.25\nMg\n0.04 0.96 0.25\nCu\n0.00 0.25 0.50\nCu\n0.75 1.00 1.00\nCu\n1.00 0.75 0.50\nCu\n0.25 0.00 0.00", "composition_energy": 0.908, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03722", "zmatrix": "Mg\nMg 1 5.1\nSc 1 3.3 2 40\nSc 1 3.3 3 69 2 -149\nSc 1 3.3 4 69 3 118\nSc 1 3.3 5 69 3 59\nGa 1 2.8 5 55 4 -63\nGa 1 2.8 4 55 3 -63\nGa 1 2.8 6 55 5 -63\nGa 1 2.8 2 26 3 -112", "atoms_params": {}, "local_env": "P4/mbm\nMg (2a) [Mg]1[Ga]2[Sc]3[Sc]4[Ga]1[Sc@]15[Sc]2[Sc]2[Sc]1[Ga]5[Sc@@]14[Sc]3[Ga]21\nGa (4g) [Sc]1[Sc][Sc]1[Ga]1[Ga]2[Mg][Sc]3[Sc@@]1([Mg]2)[Sc]3\nSc (4h) [Mg]1[Ga]2[Mg][Ga]3[Ga]1[Sc]1423[Ga]2[Mg][Ga]4[Ga]1[Mg]2", "cif_p1": "data_Mg(ScGa)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 7.15\n_cell_length_c 7.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(ScGa)2\n_chemical_formula_sum 'Mg2 Sc4 Ga4'\n_cell_volume 202.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Sc Sc2 1 0.5 0.33 0.17 1.0\n Sc Sc3 1 0.5 0.83 0.33 1.0\n Sc Sc4 1 0.5 0.67 0.83 1.0\n Sc Sc5 1 0.5 0.17 0.67 1.0\n Ga Ga6 1 0.0 0.87 0.63 1.0\n Ga Ga7 1 0.0 0.63 0.13 1.0\n Ga Ga8 1 0.0 0.37 0.87 1.0\n Ga Ga9 1 0.0 0.13 0.37 1.0\n", "composition": "Ga4Mg2Sc4", "crystal_llm_rep": "4.0 7.2 7.2\n90 90 90\nMg\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00\nSc\n0.50 0.33 0.17\nSc\n0.50 0.83 0.33\nSc\n0.50 0.67 0.83\nSc\n0.50 0.17 0.67\nGa\n0.00 0.87 0.63\nGa\n0.00 0.63 0.13\nGa\n0.00 0.37 0.87\nGa\n0.00 0.13 0.37", "composition_energy": 1.9580000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03727", "zmatrix": "Ca\nCa 1 4.1\nSb 2 3.4 1 127\nSb 2 3.4 1 53 3 -60\nAu 4 2.7 2 67 1 71\nAu 3 2.7 2 67 4 -66", "atoms_params": {}, "local_env": "P6_3/mmc\nCa (2a) [Au]1=[Sb][Au]2[Ca][Sb]1[Au]=[Sb]2.[Au]1=[Sb][Au]=[Sb][Au]=[Sb]1\nAu (2c) [Ca][Sb]1[Ca][Sb]2[Au]1([Ca])([Ca])[Sb]([Ca]2)[Ca]\nSb (2d) [Ca]1[Au]234[Ca][Au]561[Sb]4[Au]([Ca]2)([Ca]3)([Ca]5)[Ca]6", "cif_p1": "data_CaSbAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 4.7\n_cell_length_c 8.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSbAu\n_chemical_formula_sum 'Ca2 Sb2 Au2'\n_cell_volume 157.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.75 1.0\n Sb Sb3 1 0.67 0.33 0.25 1.0\n Au Au4 1 0.33 0.67 0.25 1.0\n Au Au5 1 0.67 0.33 0.75 1.0\n", "composition": "Au2Ca2Sb2", "crystal_llm_rep": "4.7 4.7 8.2\n90 90 119\nCa\n0.00 0.00 0.00\nCa\n0.00 0.00 0.50\nSb\n0.33 0.67 0.75\nSb\n0.67 0.33 0.25\nAu\n0.33 0.67 0.25\nAu\n0.67 0.33 0.75", "composition_energy": 1.452, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03734", "zmatrix": "Sc\nSc 1 3.3\nSc 1 3.3 2 60\nB 1 2.3 2 45 3 55\nPb 1 3.3 2 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nPb (1a) [Sc@@]123[Sc@]45[Sc@@]61[Sc@@]17[Sc]892[Sc]2%103[Sc@@]34[Sc@]45[Sc@@]61[Sc@@]14[Sc]479[Pb@@]82[Sc]%10314\nB (1b) [Sc]12[Sc@@]34[Sc]562[B@@]21[Sc]145[Sc]3[Sc@@]621\nSc (3c) [B][Sc][B]", "cif_p1": "data_Sc3BPb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3BPb\n_chemical_formula_sum 'Sc3 B1 Pb1'\n_cell_volume 103.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.0 0.5 1.0\n Sc Sc2 1 0.0 0.5 0.5 1.0\n Sc Sc3 1 0.5 0.5 0.0 1.0\n B B0 1 0.5 0.5 0.5 1.0\n Pb Pb4 1 0.0 0.0 0.0 1.0\n", "composition": "BPbSc3", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSc\n0.50 0.00 0.50\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nB\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00", "composition_energy": 0.9, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03752", "zmatrix": "Ba\nBa 1 4.8\nCu 1 3.6 2 132\nCu 1 3.6 2 48 3 60\nSb 3 2.7 1 68 4 70\nSb 4 2.7 1 68 2 -69", "atoms_params": {}, "local_env": "P6_3/mmc\nBa (2a) [Sb]1=[Cu][Sb]2[Ba][Cu]1[Sb]=[Cu]2.[Sb]1=[Cu][Sb]=[Cu][Sb]=[Cu]1\nCu (2c) [Ba][Sb]1[Ba][Sb]2[Cu]31([Ba])[Ba][Ba][Sb]3[Ba]2\nSb (2d) [Ba]1[Cu]234[Ba][Cu]561[Sb]4[Cu]([Ba]2)([Ba]3)([Ba]5)[Ba]6", "cif_p1": "data_BaCuSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 9.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCuSb\n_chemical_formula_sum 'Ba2 Cu2 Sb2'\n_cell_volume 178.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.5 1.0\n Ba Ba5 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.67 0.33 0.75 1.0\n Cu Cu1 1 0.33 0.67 0.25 1.0\n Sb Sb2 1 0.33 0.67 0.75 1.0\n Sb Sb3 1 0.67 0.33 0.25 1.0\n", "composition": "Ba2Cu2Sb2", "crystal_llm_rep": "4.6 4.6 9.6\n90 90 119\nBa\n0.00 0.00 0.50\nBa\n0.00 0.00 0.00\nCu\n0.67 0.33 0.75\nCu\n0.33 0.67 0.25\nSb\n0.33 0.67 0.75\nSb\n0.67 0.33 0.25", "composition_energy": 1.6360000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03758", "zmatrix": "Pd\nPd 1 7.1\nF 1 2.0 2 55\nF 1 2.0 3 90 2 45\nF 1 2.0 3 90 4 90\nF 1 2.0 5 90 3 -90\nF 1 2.0 6 90 5 90\nF 1 2.0 4 90 3 90", "atoms_params": {}, "local_env": "R-3c\nPd (2b) F[Pd](F)(F)(F)(F)F\nF (6e) F[Pd].[Pd]", "cif_p1": "data_PdF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.62\n_cell_angle_alpha 54.96\n_cell_angle_beta 54.96\n_cell_angle_gamma 54.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdF3\n_chemical_formula_sum 'Pd2 F6'\n_cell_volume 110.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd6 1 0.5 0.5 0.5 1.0\n Pd Pd7 1 0.0 0.0 0.0 1.0\n F F0 1 0.75 0.11 0.39 1.0\n F F1 1 0.11 0.39 0.75 1.0\n F F2 1 0.61 0.25 0.89 1.0\n F F3 1 0.89 0.61 0.25 1.0\n F F4 1 0.25 0.89 0.61 1.0\n F F5 1 0.39 0.75 0.11 1.0\n", "composition": "F6Pd2", "crystal_llm_rep": "5.6 5.6 5.6\n54 54 54\nPd\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nF\n0.75 0.11 0.39\nF\n0.11 0.39 0.75\nF\n0.61 0.25 0.89\nF\n0.89 0.61 0.25\nF\n0.25 0.89 0.61\nF\n0.39 0.75 0.11", "composition_energy": 0.39599999999999996, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-03763", "zmatrix": "Sc\nSc 1 3.2\nSc 1 3.2 2 60\nSn 1 3.2 2 60 3 -71\nC 1 2.3 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nSn (1a) [Sc@@]123[Sc@]45[Sc@@]61[Sc@]17[Sc]892[Sc]2%103[Sc@@]34[Sc@]45[Sc@@]61[Sc@@]14[Sc]479[Sn@@]82[Sc]%10314\nC (1b) [Sc][C@]12[Sc@@]34[Sc@]51[Sc]123[Sc]4[Sc]51\nSc (3c) [C][Sc][C]", "cif_p1": "data_Sc3SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3SnC\n_chemical_formula_sum 'Sc3 Sn1 C1'\n_cell_volume 93.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.0 0.5 0.5 1.0\n Sc Sc2 1 0.5 0.5 0.0 1.0\n Sc Sc3 1 0.5 0.0 0.5 1.0\n Sn Sn4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", "composition": "CSc3Sn", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nSc\n0.50 0.00 0.50\nSn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", "composition_energy": 0.7289999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03766", "zmatrix": "Lu\nLu 1 3.3\nLu 1 3.3 2 60\nIn 1 3.3 2 60 3 71\nN 1 2.3 2 45 3 -55", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [In]12[Lu]345[Lu]671[Lu@]15[Lu@]58[Lu@@]94[Lu]423[Lu@@]26[Lu@]37[Lu@]18[Lu@]13[Lu@]42[Lu@]591\nN (1b) [Lu][N@]12[Lu@@]34[Lu@]51[Lu]123[Lu]4[Lu]51\nLu (3c) [N][Lu][N]", "cif_p1": "data_Lu3InN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu3InN\n_chemical_formula_sum 'Lu3 In1 N1'\n_cell_volume 102.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu2 1 0.5 0.5 0.0 1.0\n Lu Lu3 1 0.0 0.5 0.5 1.0\n Lu Lu4 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", "composition": "InLu3N", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLu\n0.50 0.50 0.00\nLu\n0.00 0.50 0.50\nLu\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", "composition_energy": 0.7909999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03767", "zmatrix": "Tb\nFe 1 3.0\nFe 2 2.6 1 64\nB 2 2.0 3 50 1 -86\nB 2 2.0 3 50 4 180", "atoms_params": {}, "local_env": "I4/mmm\nTb (1a) [B]1[Fe]2345[Fe]671[B][Fe]1897[Tb]7%10%114[Fe]51([B]3)([Tb][Fe]134[Fe]57([Tb]2)([Fe]2%11([Tb]6)([Fe]%101([Tb]9)([B]4)[B]2)[B]5)[B]3)[B]8\nFe (2d) [B][Fe]([B])([B])[B]\nB (2e) [Fe]12[Fe]3[B]42[Fe]1[Fe]34", "cif_p1": "data_Tb(FeB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 5.37\n_cell_angle_alpha 109.76\n_cell_angle_beta 109.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb(FeB)2\n_chemical_formula_sum 'Tb1 Fe2 B2'\n_cell_volume 62.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n B B0 1 0.66 0.66 0.32 1.0\n B B1 1 0.34 0.34 0.68 1.0\n", "composition": "B2Fe2Tb", "crystal_llm_rep": "3.6 3.6 5.4\n109 109 90\nTb\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nB\n0.66 0.66 0.32\nB\n0.34 0.34 0.68", "composition_energy": 0.393, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03772", "zmatrix": "Li\nLi 1 7.5\nLi 1 3.1 2 21\nLi 3 2.7 2 40 1 0\nLi 4 2.7 3 98 2 114\nLi 3 2.7 4 98 1 -114\nLi 5 2.6 4 60 1 34\nLi 6 2.6 3 60 2 -34\nSi 4 2.7 8 56 2 -73\nSi 3 2.7 7 56 1 73\nO 9 1.7 2 45 4 -65\nO 10 1.7 1 45 3 65\nO 10 1.7 5 41 7 -57\nO 9 1.7 6 41 8 57\nO 6 2.0 3 51 12 1\nO 5 2.0 4 51 11 -1\nO 10 1.6 12 113 13 -124\nO 9 1.6 11 113 14 124", "atoms_params": {}, "local_env": "P-1\nO (2i) [Li]O[Si]([Li])[Li].[Li].[Li]\nO (2i) [Li]O[Si].[Li].[Li]\nLi (2i) [Li][O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O].[O]\nO (2i) [Li][Si]O[Li].[Li].[Li]\nO (2i) [Li][Si]O[Li].[Li][Li].[Li]\nSi (2i) [O][Si]([O])([O])[O]", "cif_p1": "data_Li4SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 5.07\n_cell_length_c 7.6\n_cell_angle_alpha 82.74\n_cell_angle_beta 71.01\n_cell_angle_gamma 68.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4SiO4\n_chemical_formula_sum 'Li8 Si2 O8'\n_cell_volume 171.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.76 0.74 0.01 1.0\n Li Li1 1 0.24 0.26 0.99 1.0\n Li Li2 1 0.51 0.76 0.44 1.0\n Li Li3 1 0.49 0.24 0.56 1.0\n Li Li4 1 0.08 0.25 0.41 1.0\n Li Li5 1 0.92 0.75 0.59 1.0\n Li Li6 1 0.61 0.21 0.19 1.0\n Li Li7 1 0.39 0.79 0.81 1.0\n Si Si16 1 0.84 0.22 0.76 1.0\n Si Si17 1 0.16 0.78 0.24 1.0\n O O8 1 0.64 0.01 0.81 1.0\n O O9 1 0.36 0.99 0.19 1.0\n O O10 1 0.3 0.52 0.37 1.0\n O O11 1 0.7 0.48 0.63 1.0\n O O12 1 0.82 0.97 0.37 1.0\n O O13 1 0.18 0.03 0.63 1.0\n O O14 1 0.15 0.66 0.05 1.0\n O O15 1 0.85 0.34 0.95 1.0\n", "composition": "Li8O8Si2", "crystal_llm_rep": "5.1 5.1 7.6\n82 71 68\nLi\n0.76 0.74 0.01\nLi\n0.24 0.26 0.99\nLi\n0.51 0.76 0.44\nLi\n0.49 0.24 0.56\nLi\n0.08 0.25 0.41\nLi\n0.92 0.75 0.59\nLi\n0.61 0.21 0.19\nLi\n0.39 0.79 0.81\nSi\n0.84 0.22 0.76\nSi\n0.16 0.78 0.24\nO\n0.64 0.01 0.81\nO\n0.36 0.99 0.19\nO\n0.30 0.52 0.37\nO\n0.70 0.48 0.63\nO\n0.82 0.97 0.37\nO\n0.18 0.03 0.63\nO\n0.15 0.66 0.05\nO\n0.85 0.34 0.95", "composition_energy": 0.9507572815533984, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03777", "zmatrix": "Sr\nAu 1 3.3\nAu 2 2.9 1 73\nAu 3 2.9 2 60 1 -80\nAu 4 2.9 1 67 3 -140\nAu 4 2.9 5 60 2 39", "atoms_params": {}, "local_env": "P6/mmm\nSr (1a) [Sr]1[Au]234[Au@]56[Au@@]74[Au@@]48[Au@@]93[Au@@]32[Au@@]26[Au@@]65[Au@]5%10[Au]%11%121[Au@]15[Au@]78[Au@]51[Au@]%11([Au@]1%12[Au@@]32[Au@@]6%101)[Au@]495\nAu (2c) [Sr]1[Au@]23[Sr][Au@]45[Sr][Au@@]61[Au@]17[Au@]83[Au]391([Au@]12[Au@]63[Au@]491)[Au@]578\nAu (3g) [Sr]1[Au@]23[Sr][Au]451[Au@]16[Au@]74[Au]4851[Au@]12[Au@]34[Au]281[Sr][Au@]67[Sr]2", "cif_p1": "data_SrAu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAu5\n_chemical_formula_sum 'Sr1 Au5'\n_cell_volume 132.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.67 0.33 0.0 1.0\n Au Au2 1 0.5 0.0 0.5 1.0\n Au Au3 1 0.5 0.5 0.5 1.0\n Au Au4 1 0.0 0.5 0.5 1.0\n Au Au5 1 0.33 0.67 0.0 1.0\n", "composition": "Au5Sr", "crystal_llm_rep": "5.7 5.7 4.7\n90 90 119\nSr\n0.00 0.00 0.00\nAu\n0.67 0.33 0.00\nAu\n0.50 0.00 0.50\nAu\n0.50 0.50 0.50\nAu\n0.00 0.50 0.50\nAu\n0.33 0.67 0.00", "composition_energy": 0.4299999999999999, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-03781", "zmatrix": "Sr\nSr 1 4.3\nCu 2 3.2 1 48\nCu 2 3.2 3 100 1 -139\nP 4 2.4 2 68 3 -70\nP 3 2.4 2 68 1 69", "atoms_params": {}, "local_env": "P6_3/mmc\nSr (2a) P1=[Cu]P=[Cu](P=[Cu]1)[Sr]P1[Cu]P=[Cu]P=[Cu]1\nP (2c) [Sr][Cu]12([Sr])[Sr][Cu]3[Sr][Cu]([P]1)([Sr]2)[Sr]3\nCu (2d) [Sr][Cu@]12P3[Sr][P@]2([Sr]3)[Sr][P]1([Sr])[Sr]", "cif_p1": "data_SrCuP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 8.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuP\n_chemical_formula_sum 'Sr2 Cu2 P2'\n_cell_volume 125.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.0 0.0 0.0 1.0\n Sr Sr5 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.67 0.33 0.25 1.0\n Cu Cu3 1 0.33 0.67 0.75 1.0\n P P0 1 0.67 0.33 0.75 1.0\n P P1 1 0.33 0.67 0.25 1.0\n", "composition": "Cu2P2Sr2", "crystal_llm_rep": "4.1 4.1 8.5\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nCu\n0.67 0.33 0.25\nCu\n0.33 0.67 0.75\nP\n0.67 0.33 0.75\nP\n0.33 0.67 0.25", "composition_energy": 1.0899999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03786", "zmatrix": "Fe\nFe 1 2.7\nFe 1 2.7 2 60\nPd 3 2.7 1 60 2 -71\nN 1 1.9 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nPd (1a) [Fe]1234[Fe]567[Fe]891[Pd]1%1045[Fe]45%11[Fe@@]%122[Fe@]23[Fe@]37[Fe@]76[Fe@]8([Fe@@]94%12)[Fe]%10%117[Fe]1523\nN (1b) [N@@]123[Fe]456[Fe]781[Fe]124[Fe@@]26[Fe]357[Fe@@]812\nFe (3c) [N][Fe][N]", "cif_p1": "data_Fe3PdN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3PdN\n_chemical_formula_sum 'Fe3 Pd1 N1'\n_cell_volume 57.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.0 0.5 1.0\n Fe Fe2 1 0.0 0.5 0.5 1.0\n Fe Fe3 1 0.5 0.5 0.0 1.0\n Pd Pd4 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", "composition": "Fe3NPd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.50 0.00 0.50\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", "composition_energy": 0.156, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03791", "zmatrix": "Zn\nZn 1 4.6\nZn 1 2.8 2 108\nZn 3 2.7 1 61 2 100\nZn 2 2.7 1 30 3 59\nZn 1 2.7 2 30 5 180\nRu 2 2.7 5 63 6 -73\nRu 3 2.6 4 59 1 70", "atoms_params": {}, "local_env": "I4/mmm\nZn (2c) [Zn@@]123[Zn@]45[Ru]673[Zn]389%10[Ru]%11%122[Zn@@]21[Zn]143[Ru]358[Zn@]47[Zn]6%10%12[Zn@@]5%11[Ru]921[Zn@]345\nZn (2d) [Zn@@]123[Ru@]45[Zn]673[Zn]389[Ru@]%101[Zn]1%112[Zn]2%125[Zn]5%134[Zn]68%11%12[Zn]43%10[Ru@@]12[Zn@]%134[Ru@@]795\nRu (2e) [Zn@@]123[Zn@]45[Zn@]63[Zn]378[Zn@]92[Zn@]21[Zn@@]14[Zn]4%105[Zn]567[Ru]6784[Zn]421[Zn]396[Zn]%10574\nZn (2e) [Zn@]123[Zn@]45[Ru@@]63[Zn]378[Ru@@]92[Zn@@]21[Zn@@]14[Ru]4%105[Zn]567[Zn]6784[Ru]421[Zn]396[Zn]%10574", "cif_p1": "data_Zn3Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 8.25\n_cell_angle_alpha 103.3\n_cell_angle_beta 103.3\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3Ru\n_chemical_formula_sum 'Zn6 Ru2'\n_cell_volume 112.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.63 0.63 0.26 1.0\n Zn Zn1 1 0.37 0.37 0.74 1.0\n Zn Zn2 1 0.5 0.0 0.0 1.0\n Zn Zn3 1 0.0 0.5 0.0 1.0\n Zn Zn4 1 0.75 0.25 0.5 1.0\n Zn Zn5 1 0.25 0.75 0.5 1.0\n Ru Ru6 1 0.88 0.88 0.77 1.0\n Ru Ru7 1 0.12 0.12 0.23 1.0\n", "composition": "Ru2Zn6", "crystal_llm_rep": "3.8 3.8 8.2\n103 103 90\nZn\n0.63 0.63 0.26\nZn\n0.37 0.37 0.74\nZn\n0.50 0.00 0.00\nZn\n0.00 0.50 0.00\nZn\n0.75 0.25 0.50\nZn\n0.25 0.75 0.50\nRu\n0.88 0.88 0.77\nRu\n0.12 0.12 0.23", "composition_energy": 0.8560000000000001, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-03799", "zmatrix": "Ho\nHo 1 3.8\nGe 1 2.9 2 51\nGe 2 2.9 1 51 3 180", "atoms_params": {}, "local_env": "Cmcm\nHo (2c) [Ge][Ho]123[Ge]4[Ge@]56[Ge]3[Ho]376[Ge]2[Ge@]27[Ge]1[Ho]4532\nGe (2c) [Ho]12[Ho@]34[Ho@@]51[Ho]162[Ho]275[Ge@@]54[Ge@]41[Ge@@]13[Ho]624[Ho@@]751", "cif_p1": "data_HoGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 4.27\n_cell_length_c 5.76\n_cell_angle_alpha 111.79\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoGe\n_chemical_formula_sum 'Ho2 Ge2'\n_cell_volume 90.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.25 0.86 0.72 1.0\n Ho Ho3 1 0.75 0.14 0.28 1.0\n Ge Ge0 1 0.25 0.59 0.17 1.0\n Ge Ge1 1 0.75 0.41 0.83 1.0\n", "composition": "Ge2Ho2", "crystal_llm_rep": "3.9 4.3 5.8\n111 90 90\nHo\n0.25 0.86 0.72\nHo\n0.75 0.14 0.28\nGe\n0.25 0.59 0.17\nGe\n0.75 0.41 0.83", "composition_energy": 0.772, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03808", "zmatrix": "Zr\nZr 1 5.0\nZr 2 3.6 1 74\nCu 1 2.9 2 31 3 125\nCu 1 3.0 3 32 4 180\nCu 4 2.5 2 66 1 -128\nCu 5 2.5 2 25 1 65\nSi 5 2.4 3 58 7 132\nSi 7 2.4 3 58 2 71\nSi 4 2.4 6 59 7 -30\nSi 7 2.4 5 59 4 30", "atoms_params": {}, "local_env": "Immm\nZr (1d) [Cu]12[Cu]3[Si]452[Zr]2678[Si]1[Cu]1[Cu]([Si]32)[Si]261[Cu]1[Si]8[Cu]4[Cu]5[Si]7[Cu]21\nSi (2h) [Zr]12345[Zr]678[Zr]9%101[Cu]1%112[Si]2%12%134[Cu]436[Zr]3512[Zr]184[Si]79%12[Zr]%10%11%1331\nZr (2i) [Cu]12[Cu]345[Si@@]62[Cu]275[Si@@]54[Cu]3[Si@@]34[Zr]89%10%11[Si@@]%121[Zr@]3([Si@@]8%12[Cu@@]629)[Si@@]4%11[Cu@@]75%10\nSi (2j) [Zr][Cu]123[Cu@]45[Si]6781[Cu]193[Zr]324[Cu]256[Cu@@]47[Cu@@]81[Zr]9324\nCu (4l) [Zr]12[Si]3[Cu@@]42[Si]1[Cu]1234[Si]3[Zr@@]42[Si]1[Zr]34", "cif_p1": "data_Zr3(CuSi)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 6.42\n_cell_length_c 7.57\n_cell_angle_alpha 115.08\n_cell_angle_beta 105.11\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3(CuSi)4\n_chemical_formula_sum 'Zr3 Cu4 Si4'\n_cell_volume 166.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr8 1 0.88 0.88 0.75 1.0\n Zr Zr9 1 0.12 0.12 0.25 1.0\n Zr Zr10 1 0.0 0.5 0.0 1.0\n Cu Cu4 1 0.33 0.52 0.66 1.0\n Cu Cu5 1 0.67 0.86 0.34 1.0\n Cu Cu6 1 0.33 0.14 0.66 1.0\n Cu Cu7 1 0.67 0.48 0.34 1.0\n Si Si0 1 0.5 0.81 0.0 1.0\n Si Si1 1 0.5 0.19 0.0 1.0\n Si Si2 1 0.78 0.28 0.57 1.0\n Si Si3 1 0.22 0.72 0.43 1.0\n", "composition": "Cu4Si4Zr3", "crystal_llm_rep": "3.9 6.4 7.6\n115 105 89\nZr\n0.88 0.88 0.75\nZr\n0.12 0.12 0.25\nZr\n0.00 0.50 0.00\nCu\n0.33 0.52 0.66\nCu\n0.67 0.86 0.34\nCu\n0.33 0.14 0.66\nCu\n0.67 0.48 0.34\nSi\n0.50 0.81 0.00\nSi\n0.50 0.19 0.00\nSi\n0.78 0.28 0.57\nSi\n0.22 0.72 0.43", "composition_energy": 0.7685145631067962, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03810", "zmatrix": "Ti\nTi 1 3.3\nTi 2 3.3 1 98\nTi 1 3.3 2 98 3 180\nNi 4 2.8 2 32 1 111\nNi 2 2.8 3 58 5 47\nNi 3 2.8 1 32 2 -111\nNi 1 2.8 4 58 7 -47\nGe 7 2.4 6 27 2 -117\nGe 5 2.4 8 27 1 117\nGe 5 2.4 6 31 2 -110\nGe 7 2.4 8 31 1 110", "atoms_params": {}, "local_env": "Pnma\nGe (4c) [Ni]1234[Ti@@]56[Ti@@]71[Ti@@]12[Ni]284[Ge@]43[Ni]352[Ti@]26[Ni]714[Ti@]832\nTi (4c) [Ni]1[Ge]2[Ni]3[Ge@@]45[Ti]6782[Ge]1[Ni]1[Ni]346[Ge@@]81[Ni][Ge]7[Ni]5\nNi (4c) [Ti]12[Ni]345[Ti]6[Ti]7[Ti]892[Ge@]37[Ni]2375[Ni]5%101[Ge@]42[Ti@@]15[Ti@]9([Ge@]83%10)[Ge@@]671", "cif_p1": "data_TiNiGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 6.26\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNiGe\n_chemical_formula_sum 'Ti4 Ni4 Ge4'\n_cell_volume 167.99\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.47 0.69 1.0\n Ti Ti1 1 0.25 0.53 0.31 1.0\n Ti Ti2 1 0.25 0.03 0.19 1.0\n Ti Ti3 1 0.75 0.97 0.81 1.0\n Ni Ni4 1 0.75 0.86 0.44 1.0\n Ni Ni5 1 0.75 0.36 0.06 1.0\n Ni Ni6 1 0.25 0.14 0.56 1.0\n Ni Ni7 1 0.25 0.64 0.94 1.0\n Ge Ge8 1 0.75 0.24 0.38 1.0\n Ge Ge9 1 0.25 0.76 0.62 1.0\n Ge Ge10 1 0.75 0.74 0.12 1.0\n Ge Ge11 1 0.25 0.26 0.88 1.0\n", "composition": "Ge4Ni4Ti4", "crystal_llm_rep": "3.7 6.3 7.2\n90 90 90\nTi\n0.75 0.47 0.69\nTi\n0.25 0.53 0.31\nTi\n0.25 0.03 0.19\nTi\n0.75 0.97 0.81\nNi\n0.75 0.86 0.44\nNi\n0.75 0.36 0.06\nNi\n0.25 0.14 0.56\nNi\n0.25 0.64 0.94\nGe\n0.75 0.24 0.38\nGe\n0.25 0.76 0.62\nGe\n0.75 0.74 0.12\nGe\n0.25 0.26 0.88", "composition_energy": 1.6440000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03817", "zmatrix": "Ca\nPd 1 3.1\nPd 1 3.1 2 60\nPd 3 2.7 1 74 2 121\nPd 4 2.7 2 31 3 123\nPd 5 2.7 2 61 1 -80", "atoms_params": {}, "local_env": "P6/mmm\nCa (1a) [Ca]1[Pd]2345[Pd@]67[Pd]89%101[Pd@]12[Pd@@]23[Pd]3%11%125[Pd@]46[Pd@@]4%11[Pd]56%11%12[Pd@@]23[Pd@@]26[Pd@@]36[Pd@]81[Pd]18%103[Pd@@]79[Pd@@]31[Pd]5268[Pd@@]4%113\nPd (2c) [Ca]1[Pd@]23[Ca][Pd@]45[Ca][Pd@@]61[Pd@@]17[Pd@@]83[Pd]391([Pd@@]12[Pd@@]63[Pd@@]491)[Pd@@]578\nPd (3g) [Ca]1[Pd]234[Pd]561([Ca]2)[Pd@]12[Pd@]75[Pd]5861[Pd@]13[Pd@]45[Pd]341[Pd]278([Ca]3)[Ca]4", "cif_p1": "data_CaPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.35\n_cell_length_b 5.35\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPd5\n_chemical_formula_sum 'Ca1 Pd5'\n_cell_volume 111.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.33 0.67 0.0 1.0\n Pd Pd2 1 0.67 0.33 0.0 1.0\n Pd Pd3 1 0.5 0.0 0.5 1.0\n Pd Pd4 1 0.5 0.5 0.5 1.0\n Pd Pd5 1 0.0 0.5 0.5 1.0\n", "composition": "CaPd5", "crystal_llm_rep": "5.3 5.3 4.5\n90 90 120\nCa\n0.00 0.00 0.00\nPd\n0.33 0.67 0.00\nPd\n0.67 0.33 0.00\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.50\nPd\n0.00 0.50 0.50", "composition_energy": 0.4779999999999999, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-03821", "zmatrix": "Tb\nCu 1 3.0", "atoms_params": {}, "local_env": "Pm-3m\nCu (1a) [Cu@]123[Tb]4567[Tb]89%101[Tb]1%11%123[Tb]3%1324[Cu]2581[Tb]1458[Cu@@]63[Tb]365[Cu@]%12%13[Tb@]53[Cu@]%10%11[Tb]24([Cu@]791)[Cu@]865\nTb (1b) [Cu]12[Tb@]34[Cu]5[Tb@]61[Cu@]17[Tb@@]85[Cu@]53[Tb]39%101[Cu@]14[Tb@@]42[Cu@]63[Tb@]27[Cu@]94[Tb@]51[Cu@@]8%102", "cif_p1": "data_TbCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbCu\n_chemical_formula_sum 'Tb1 Cu1'\n_cell_volume 42.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.5 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n", "composition": "CuTb", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nTb\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00", "composition_energy": 0.012, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03841", "zmatrix": "Ba\nAg 1 3.6\nAg 2 3.3 1 63\nGe 3 2.7 2 53 1 -80\nGe 2 2.7 3 53 1 -100", "atoms_params": {}, "local_env": "I4/mmm\nBa (1a) [Ba]1[Ge@]23[Ge]4[Ag@]56[Ag@]78[Ge@]91[Ge]1[Ag@]%10%11[Ag@@]2([Ag@]23[Ge]([Ag@]1%112)[Ge]1[Ag@]79[Ag@@]451)[Ge]%10[Ge]68\nAg (2d) [Ba][Ag@]12[Ge@]34[Ag]5672[Ge@@]21[Ag][Ge@]6([Ba]4)[Ag]5[Ge@]7([Ag]3)[Ba]2.[Ba]\nGe (2e) [Ba]1[Ge@]23[Ba][Ag@]45[Ge@]63[Ag]31([Ag]4)[Ba][Ag]563[Ba]2", "cif_p1": "data_Ba(AgGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 6.37\n_cell_angle_alpha 111.48\n_cell_angle_beta 111.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AgGe)2\n_chemical_formula_sum 'Ba1 Ag2 Ge2'\n_cell_volume 118.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Ag Ag2 1 0.75 0.25 0.5 1.0\n Ag Ag3 1 0.25 0.75 0.5 1.0\n Ge Ge0 1 0.62 0.62 0.23 1.0\n Ge Ge1 1 0.38 0.38 0.77 1.0\n", "composition": "Ag2BaGe2", "crystal_llm_rep": "4.7 4.7 6.4\n111 111 89\nBa\n0.00 0.00 0.00\nAg\n0.75 0.25 0.50\nAg\n0.25 0.75 0.50\nGe\n0.62 0.62 0.23\nGe\n0.38 0.38 0.77", "composition_energy": 1.194, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03845", "zmatrix": "Zr\nZr 1 3.2\nHg 1 3.1 2 59\nHg 1 3.1 2 59 3 -73", "atoms_params": {}, "local_env": "P4/mmm\nHg (2a) [Zr]1234[Zr]567[Hg@@]83[Zr]39%10[Hg@]%112[Zr@@]21[Zr@@]16[Hg@@]67[Zr]78%10[Hg]8453[Zr]39%11[Hg@@]21[Zr]6783\nZr (2d) [Hg]1[Zr@@]23[Hg][Zr@]45[Hg]2[Zr]2678[Hg]3[Zr@@]31[Hg]2[Zr@@]([Hg]63)([Hg]47)[Hg]58", "cif_p1": "data_ZrHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.48\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrHg\n_chemical_formula_sum 'Zr2 Hg2'\n_cell_volume 86.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.0 1.0\n Zr Zr1 1 0.5 0.0 0.5 1.0\n Hg Hg2 1 0.0 0.5 0.5 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n", "composition": "Hg2Zr2", "crystal_llm_rep": "4.3 4.5 4.5\n90 90 90\nZr\n0.50 0.50 0.00\nZr\n0.50 0.00 0.50\nHg\n0.00 0.50 0.50\nHg\n0.00 0.00 0.00", "composition_energy": 0.908, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03855", "zmatrix": "Er\nIr 1 2.9", "atoms_params": {}, "local_env": "Pm-3m\nEr (1a) [Ir]12[Er@]34[Ir]5[Er@@]61[Ir@@]17[Er@]85[Ir@@]53[Er]39%101[Ir@@]14[Er@@]42[Ir@@]63[Er@@]27[Ir@@]94[Er@@]51[Ir@]8%102\nIr (1b) [Ir@@]123[Er]4567[Er]89%101[Er]1%11%122[Er]2%1334[Ir@]36[Er]46%14[Ir@]58[Er]584[Ir@@]%10%11[Er]4%10%115[Ir]7912[Er]36%10([Ir@]%12%134)[Ir@@]%148%11", "cif_p1": "data_ErIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 3.4\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErIr\n_chemical_formula_sum 'Er1 Ir1'\n_cell_volume 39.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n", "composition": "ErIr", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nEr\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50", "composition_energy": 0.08, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03859", "zmatrix": "Mg\nBe 1 2.6\nBe 2 2.1 1 101\nN 3 1.8 2 53 1 144\nN 2 1.8 3 53 1 36", "atoms_params": {}, "local_env": "P-3m1\nMg (1a) [N]1[Be][N][Be]N([Be]1)[Mg]N1[Be][N][Be][N][Be]1\nN (2d) [Be][N]1([Be])[Be][Be]1.[Mg][Mg].[Mg]\nBe (2d) [N][Be]N1[Be][N][Be][N][Be]1", "cif_p1": "data_Mg(BeN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96\n_cell_length_b 2.96\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(BeN)2\n_chemical_formula_sum 'Mg1 Be2 N2'\n_cell_volume 38.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg4 1 0.0 0.0 0.0 1.0\n Be Be0 1 0.67 0.33 0.37 1.0\n Be Be1 1 0.33 0.67 0.63 1.0\n N N2 1 0.67 0.33 0.72 1.0\n N N3 1 0.33 0.67 0.28 1.0\n", "composition": "Be2MgN2", "crystal_llm_rep": "3.0 3.0 5.1\n90 90 120\nMg\n0.00 0.00 0.00\nBe\n0.67 0.33 0.37\nBe\n0.33 0.67 0.63\nN\n0.67 0.33 0.72\nN\n0.33 0.67 0.28", "composition_energy": 0.41900000000000004, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03862", "zmatrix": "V\nRu 1 2.6", "atoms_params": {}, "local_env": "Pm-3m\nRu (1a) [Ru@@]123[V]4567[V]89%101[V]1%11%122[V]2%1334[Ru@]36[V]46%14[Ru@@]58[V]584[Ru@@]%10%11[V]4%10%115[Ru]7912[V]36%10([Ru@]%12%134)[Ru@@]%148%11\nV (1b) [V@]123[Ru]4567[Ru]89%101[Ru]1%11%122[Ru]2%1334[V@]35[Ru]45%14%15[V@@]68[Ru]68%14([V]79124)[V@@]%10%11[Ru]126[V@@]%12%13[Ru]351[V@@]%1582", "cif_p1": "data_VRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 3.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRu\n_chemical_formula_sum 'V1 Ru1'\n_cell_volume 27.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", "composition": "RuV", "crystal_llm_rep": "3.0 3.0 3.0\n90 90 90\nV\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", "composition_energy": 0.07200000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03868", "zmatrix": "Y\nZn 1 3.1", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [Zn]12[Y@]34[Zn]5[Y@@]61[Zn@@]17[Y@]85[Zn@@]53[Y]39%101[Zn@@]14[Y@@]42[Zn@@]63[Y@@]27[Zn@@]94[Y@@]51[Zn@]8%102\nZn (1b) [Y]12345[Y]6789[Zn@@]%103[Y]3%11%121[Zn@@]12[Y]2%13%14%15[Zn]%16463[Y]31%13[Zn@]1%12[Y]49%10%11[Zn@@]68[Y]8%14%16([Zn@@]572)[Y]146[Zn@]%1538", "cif_p1": "data_YZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZn\n_chemical_formula_sum 'Y1 Zn1'\n_cell_volume 46.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.5 0.5 0.5 1.0\n", "composition": "YZn", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nY\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50", "composition_energy": 0.196, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03879", "zmatrix": "Nb\nNb 1 4.7\nNb 1 2.9 2 37\nNb 2 2.9 3 108 1 180\nCo 2 2.7 1 67 3 180\nCo 5 2.4 2 64 1 34\nCo 3 2.7 2 103 4 0\nCo 5 2.4 6 60 2 74\nCo 7 2.4 3 64 2 34\nCo 7 2.4 9 60 3 74\nSi 8 2.4 10 32 2 129\nSi 10 2.4 4 66 11 97", "atoms_params": {}, "local_env": "P6_3/mmc\nSi (2a) [Nb]1234[Nb]567[Co]89%102[Nb]2%111[Co]1%12%133[Co]3%1445[Nb]456[Co]6%1578[Co]789%11[Nb]921[Co]%13%144([Si]%10%12367)[Nb]5%1589\nNb (4f) [Co]12345[Co]6789[Nb]%10%11%121[Si]1%135[Nb]5%14%152[Co]2%1647[Nb]4736[Co]36%111[Co]1%11%124[Si]49%10[Nb]9%1082[Si]25%16[Co]58%14[Co]%13%1573[Nb]36%118[Co]149[Co]%10253\nCo (6h) [Co]12345[Co]6789[Co]%10%11%121[Si]1%1326[Nb]269[Co]9%14%155[Co]5%16%174[Nb]4%11([Si]%1137%10[Nb]829[Nb]%15%174%11)[Nb]%1215[Nb]%136%14%16", "cif_p1": "data_Nb2Co3Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 7.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb2Co3Si\n_chemical_formula_sum 'Nb4 Co6 Si2'\n_cell_volume 154.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb8 1 0.67 0.33 0.94 1.0\n Nb Nb9 1 0.33 0.67 0.44 1.0\n Nb Nb10 1 0.67 0.33 0.56 1.0\n Nb Nb11 1 0.33 0.67 0.06 1.0\n Co Co2 1 0.17 0.83 0.75 1.0\n Co Co3 1 0.66 0.83 0.75 1.0\n Co Co4 1 0.83 0.17 0.25 1.0\n Co Co5 1 0.17 0.34 0.75 1.0\n Co Co6 1 0.83 0.66 0.25 1.0\n Co Co7 1 0.34 0.17 0.25 1.0\n Si Si0 1 0.0 0.0 0.5 1.0\n Si Si1 1 0.0 0.0 0.0 1.0\n", "composition": "Co6Nb4Si2", "crystal_llm_rep": "4.9 4.9 7.6\n90 90 119\nNb\n0.67 0.33 0.94\nNb\n0.33 0.67 0.44\nNb\n0.67 0.33 0.56\nNb\n0.33 0.67 0.06\nCo\n0.17 0.83 0.75\nCo\n0.66 0.83 0.75\nCo\n0.83 0.17 0.25\nCo\n0.17 0.34 0.75\nCo\n0.83 0.66 0.25\nCo\n0.34 0.17 0.25\nSi\n0.00 0.00 0.50\nSi\n0.00 0.00 0.00", "composition_energy": 0.5907572815533981, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03891", "zmatrix": "Hf\nHf 1 3.3\nHf 2 3.3 1 154\nCu 2 2.6 1 77 3 0\nCu 4 2.5 3 52 2 90\nCu 2 3.0 5 91 3 101\nCu 4 2.5 5 64 1 29\nGe 5 2.5 6 30 3 -43\nGe 7 2.5 6 30 1 43", "atoms_params": {}, "local_env": "P-62m\nCu (1b) [Cu]1234[Cu]567[Cu]891[Hf]12[Cu]2%10%11[Cu]%12468[Cu]41%10[Hf]35[Cu]%11%124[Hf]792\nGe (2c) [Hf@]123[Hf@]45[Hf@@]61[Cu]172[Hf@@]28[Cu]956[Ge@]51[Cu]134[Hf]725[Hf@]891\nCu (3f) [Hf]12[Hf@]34[Hf]5[Cu]671[Cu]1892[Cu]2%1056[Cu]5671[Ge@@]13[Hf@]39[Cu]826[Hf@]2%10[Ge@@]45[Hf@]132\nHf (3g) [Hf]12[Cu@@]34[Cu@]56[Cu]784[Cu@@]41[Cu@]17[Hf]796[Ge@]65[Cu]5%10%11[Hf]%12%132[Ge@@]35[Hf]286%10[Ge@]4%12[Cu@@]%13([Ge@]172)[Hf]9%11", "cif_p1": "data_Hf3(Cu2Ge)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3(Cu2Ge)2\n_chemical_formula_sum 'Hf3 Cu4 Ge2'\n_cell_volume 141.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf6 1 0.0 0.59 0.5 1.0\n Hf Hf7 1 0.41 0.41 0.5 1.0\n Hf Hf8 1 0.59 0.0 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.24 0.0 0.0 1.0\n Cu Cu2 1 0.76 0.76 0.0 1.0\n Cu Cu3 1 0.0 0.24 0.0 1.0\n Ge Ge4 1 0.67 0.33 0.0 1.0\n Ge Ge5 1 0.33 0.67 0.0 1.0\n", "composition": "Cu4Ge2Hf3", "crystal_llm_rep": "6.4 6.4 4.0\n90 90 120\nHf\n0.00 0.59 0.50\nHf\n0.41 0.41 0.50\nHf\n0.59 0.00 0.50\nCu\n0.00 0.00 0.50\nCu\n0.24 0.00 0.00\nCu\n0.76 0.76 0.00\nCu\n0.00 0.24 0.00\nGe\n0.67 0.33 0.00\nGe\n0.33 0.67 0.00", "composition_energy": 0.994, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03899", "zmatrix": "Li\nLi 1 2.8\nLi 2 5.7 1 180\nAl 3 2.8 2 0 1 -90\nAl 1 2.9 2 180 4 -90", "atoms_params": {}, "local_env": "R-3m\nLi (1a) [Li][Al][Al]([Al]([Li])[Li])[Al].[Li][Al][Al]([Al]([Li])[Li])[Al].[Li]\nLi (2c) [Li][Al]1[Al][Al][Al]([Al][Al]1)[Li].[Li][Al]([Li])[Li].[Li].[Li].[Li]\nAl (2c) [Li][Al][Al]([Al]([Li])[Li])([Al])([Li])([Li])[Li].[Li][Li].[Li].[Li].[Li]", "cif_p1": "data_Li3Al2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 5.37\n_cell_angle_alpha 48.86\n_cell_angle_beta 48.86\n_cell_angle_gamma 48.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Al2\n_chemical_formula_sum 'Li3 Al2'\n_cell_volume 80.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.6 0.6 0.6 1.0\n Li Li1 1 0.4 0.4 0.4 1.0\n Li Li2 1 0.0 0.0 0.0 1.0\n Al Al3 1 0.2 0.2 0.2 1.0\n Al Al4 1 0.8 0.8 0.8 1.0\n", "composition": "Al2Li3", "crystal_llm_rep": "5.4 5.4 5.4\n48 48 48\nLi\n0.60 0.60 0.60\nLi\n0.40 0.40 0.40\nLi\n0.00 0.00 0.00\nAl\n0.20 0.20 0.20\nAl\n0.80 0.80 0.80", "composition_energy": 1.085, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03901", "zmatrix": "Ho\nHo 1 3.5\nNi 2 2.9 1 60\nNi 1 3.2 3 134 2 110\nNi 4 2.5 1 67 3 40\nNi 5 2.5 1 67 3 68\nNi 6 2.5 3 35 5 30\nNi 4 2.5 5 60 1 66\nNi 8 2.5 2 35 1 121\nNi 3 2.5 9 30 8 59\nB 3 2.0 10 53 2 -82\nB 9 2.0 10 53 2 82", "atoms_params": {}, "local_env": "P6/mmm\nHo (1a) [Ni@@]123[Ni@]45[B@]63[Ni]378[B@@]92[Ni@]21[Ni@@]1%10[B@@]%112[Ni]239[Ni]39%11[B@@]%11%10[Ni@]%101[Ni@@]14[B@@]45[Ni]567[Ni]674[B@]%101[Ni]9%117[Ho]82356.[Ho].[Ho]\nHo (1b) [Ho]123[Ni]4567[Ni]89%10[Ni]%11%12%135[Ni]5%14%153[Ni]3%16%17[Ni]%18%19%202[Ni]2%21%22%23[Ni]%24%251([Ni]1%266[Ni]64%11[Ni]4%12%14[Ni]%115%20[Ni]5%18%22[Ni]%21%251[Ho]%2664%115)[Ni]178[Ni]42%24[Ni]3%19%23[Ho]%10%1714[Ni]9%13%15%16\nB (2c) [Ni]12[Ni]3[Ni]4[Ni]3[B]34[Ni]1[Ni]23\nNi (2d) [Ni]123[Ni]4567[Ho]89%102[Ni]2%11%121[Ho]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Ho]%14%1531[Ni]%1342\nNi (6i) [Ni]12[Ni]3[Ni@]45[Ni@]63[Ni]374([Ni@@]41[Ni@@]23B74)B56", "cif_p1": "data_HoNi4B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 4.95\n_cell_length_c 6.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoNi4B\n_chemical_formula_sum 'Ho2 Ni8 B2'\n_cell_volume 147.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho10 1 0.0 0.0 0.5 1.0\n Ho Ho11 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.0 0.5 0.21 1.0\n Ni Ni3 1 0.5 0.0 0.79 1.0\n Ni Ni4 1 0.5 0.5 0.79 1.0\n Ni Ni5 1 0.0 0.5 0.79 1.0\n Ni Ni6 1 0.33 0.67 0.5 1.0\n Ni Ni7 1 0.67 0.33 0.5 1.0\n Ni Ni8 1 0.5 0.0 0.21 1.0\n Ni Ni9 1 0.5 0.5 0.21 1.0\n B B0 1 0.33 0.67 0.0 1.0\n B B1 1 0.67 0.33 0.0 1.0\n", "composition": "B2Ho2Ni8", "crystal_llm_rep": "5.0 5.0 6.9\n90 90 120\nHo\n0.00 0.00 0.50\nHo\n0.00 0.00 0.00\nNi\n0.00 0.50 0.21\nNi\n0.50 0.00 0.79\nNi\n0.50 0.50 0.79\nNi\n0.00 0.50 0.79\nNi\n0.33 0.67 0.50\nNi\n0.67 0.33 0.50\nNi\n0.50 0.00 0.21\nNi\n0.50 0.50 0.21\nB\n0.33 0.67 0.00\nB\n0.67 0.33 0.00", "composition_energy": 0.494, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03908", "zmatrix": "Tb\nTb 1 5.6\nAl 1 3.2 2 68\nAl 2 3.2 1 68 3 -180\nAl 4 2.7 1 25 2 56\nAl 3 2.7 5 39 2 42\nNi 5 2.5 3 27 6 124\nNi 6 2.5 4 27 5 -124", "atoms_params": {}, "local_env": "Cmcm\nTb (2c) [Ni]1234[Al]5[Al]3[Tb@@]36[Al]2[Al]1[Tb@@]15[Al@]25[Tb]7894[Al@@]43[Ni]3%108[Al]1[Al]153[Ni]329[Al@@]67[Al]4%1013\nNi (2c) [Tb]123[Al]456[Al]783[Tb]395[Al]5%104[Al]4%111[Al]1%122[Ni]6754[Al]89%12[Tb]3%10%111\nAl (4f) [Tb]1234[Tb]567[Ni]893[Al]3%101[Al]1%11%129[Al]968[Tb]68%10[Ni]%1031[Tb]132[Al]45[Tb]271[Al]%116%103[Ni]%12982", "cif_p1": "data_TbAl2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 5.54\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.44\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbAl2Ni\n_chemical_formula_sum 'Tb2 Al4 Ni2'\n_cell_volume 143.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb6 1 0.06 0.12 0.75 1.0\n Tb Tb7 1 0.94 0.88 0.25 1.0\n Al Al0 1 0.34 0.68 0.95 1.0\n Al Al1 1 0.66 0.32 0.05 1.0\n Al Al2 1 0.66 0.32 0.45 1.0\n Al Al3 1 0.34 0.68 0.55 1.0\n Ni Ni4 1 0.78 0.57 0.75 1.0\n Ni Ni5 1 0.22 0.43 0.25 1.0\n", "composition": "Al4Ni2Tb2", "crystal_llm_rep": "4.1 5.5 6.9\n90 90 111\nTb\n0.06 0.12 0.75\nTb\n0.94 0.88 0.25\nAl\n0.34 0.68 0.95\nAl\n0.66 0.32 0.05\nAl\n0.66 0.32 0.45\nAl\n0.34 0.68 0.55\nNi\n0.78 0.57 0.75\nNi\n0.22 0.43 0.25", "composition_energy": 2.064, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03910", "zmatrix": "Sm\nSm 1 7.0\nSm 1 4.0 2 92\nSm 2 4.0 1 92 3 -180\nSm 2 4.4 4 80 1 -136\nSm 1 4.4 3 80 2 136\nSm 1 3.9 2 36 4 -24\nSm 2 3.9 1 36 3 24\nS 4 2.9 5 57 2 159\nS 3 2.9 6 57 1 -159\nS 8 2.8 2 48 7 -43\nS 7 2.8 1 48 8 43\nS 4 2.8 7 39 2 -55\nS 3 2.8 8 39 1 55\nS 2 2.8 5 39 11 -45\nS 1 2.8 6 39 12 45\nS 7 2.8 4 43 13 179\nS 8 2.8 3 43 14 -179\nS 5 2.8 2 43 4 -34\nS 6 2.8 1 43 3 34", "atoms_params": {}, "local_env": "Pnma\nS (4c) S1[Sm]234[Sm]561[S]173[Sm]384[Sm]61([S@@]5[Sm@]7(S2)S8)S3\nS (4c) S1[Sm][S]234[Sm]1[S]([Sm]3)[Sm]4S[Sm]2\nSm (4c) [S][Sm]([S])([S])([S])([S])[S].[S]\nSm (4c) [S][Sm]([S])([S])([S])([S])[S].[S].[S]\nS (4c) [Sm][S]12([Sm])[Sm]3S[Sm]452([Sm]1(S4)S5)S3", "cif_p1": "data_Sm2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 7.44\n_cell_length_c 15.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2S3\n_chemical_formula_sum 'Sm8 S12'\n_cell_volume 460.7\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm12 1 0.25 0.64 0.3 1.0\n Sm Sm13 1 0.75 0.36 0.7 1.0\n Sm Sm14 1 0.25 0.14 0.2 1.0\n Sm Sm15 1 0.75 0.86 0.8 1.0\n Sm Sm16 1 0.25 0.27 0.96 1.0\n Sm Sm17 1 0.75 0.73 0.04 1.0\n Sm Sm18 1 0.25 0.77 0.54 1.0\n Sm Sm19 1 0.75 0.23 0.46 1.0\n S S0 1 0.25 0.88 0.93 1.0\n S S1 1 0.75 0.12 0.07 1.0\n S S2 1 0.25 0.38 0.57 1.0\n S S3 1 0.75 0.62 0.43 1.0\n S S4 1 0.25 0.65 0.72 1.0\n S S5 1 0.75 0.35 0.28 1.0\n S S6 1 0.25 0.15 0.78 1.0\n S S7 1 0.75 0.85 0.22 1.0\n S S8 1 0.75 0.99 0.61 1.0\n S S9 1 0.25 0.01 0.39 1.0\n S S10 1 0.75 0.49 0.89 1.0\n S S11 1 0.25 0.51 0.11 1.0\n", "composition": "S12Sm8", "crystal_llm_rep": "4.0 7.4 15.5\n90 90 90\nSm\n0.25 0.64 0.30\nSm\n0.75 0.36 0.70\nSm\n0.25 0.14 0.20\nSm\n0.75 0.86 0.80\nSm\n0.25 0.27 0.96\nSm\n0.75 0.73 0.04\nSm\n0.25 0.77 0.54\nSm\n0.75 0.23 0.46\nS\n0.25 0.88 0.93\nS\n0.75 0.12 0.07\nS\n0.25 0.38 0.57\nS\n0.75 0.62 0.43\nS\n0.25 0.65 0.72\nS\n0.75 0.35 0.28\nS\n0.25 0.15 0.78\nS\n0.75 0.85 0.22\nS\n0.75 0.99 0.61\nS\n0.25 0.01 0.39\nS\n0.75 0.49 0.89\nS\n0.25 0.51 0.11", "composition_energy": 3.3520000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03911", "zmatrix": "Al\nAl 1 5.3\nAl 1 2.7 2 59\nAl 2 2.7 1 59 3 -180\nAl 1 2.9 3 62 2 -69\nAl 2 2.9 4 62 1 111\nAl 5 2.7 4 37 2 65\nAl 6 2.7 2 108 4 100\nAl 1 3.0 4 41 6 -30\nAl 2 3.0 7 72 4 100\nAl 9 2.7 2 48 3 -52\nAl 10 2.7 4 48 7 -100\nRu 7 2.5 5 57 9 -17\nRu 6 2.5 8 57 10 17", "atoms_params": {}, "local_env": "Cmcm\nRu (2c) [Al]1[Al][Ru]2341[Al]1[Al]5[Al]64[Al]43[Al]1[Al]4[Al]2[Al]56\nAl (4e) [Al][Ru]12([Al])[Al][Al]342[Al]251([Al][Al]2)[Al][Ru]35([Al]4)[Al]\nAl (4f) [Al]1[Al][Al]2[Al]3[Al]1[Al]1423[Al][Ru]2354[Al@@]1([Al]2)[Al]3[Al]5\nAl (4g) [Al]1[Ru@]23[Al]451[Al@]16[Ru]785[Al@]4([Al@]7([Al]2)[Al@]18[Al]3)[Al][Al]6", "cif_p1": "data_Al6Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 9.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al6Ru\n_chemical_formula_sum 'Al12 Ru2'\n_cell_volume 222.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.32 0.68 0.0 1.0\n Al Al1 1 0.68 0.32 0.5 1.0\n Al Al2 1 0.68 0.32 0.0 1.0\n Al Al3 1 0.32 0.68 0.5 1.0\n Al Al4 1 0.14 0.14 0.1 1.0\n Al Al5 1 0.86 0.86 0.6 1.0\n Al Al6 1 0.14 0.14 0.4 1.0\n Al Al7 1 0.86 0.86 0.9 1.0\n Al Al8 1 0.62 0.98 0.25 1.0\n Al Al9 1 0.38 0.02 0.75 1.0\n Al Al10 1 0.98 0.62 0.25 1.0\n Al Al11 1 0.02 0.38 0.75 1.0\n Ru Ru12 1 0.46 0.46 0.25 1.0\n Ru Ru13 1 0.54 0.54 0.75 1.0\n", "composition": "Al12Ru2", "crystal_llm_rep": "5.0 5.0 9.0\n90 90 97\nAl\n0.32 0.68 0.00\nAl\n0.68 0.32 0.50\nAl\n0.68 0.32 0.00\nAl\n0.32 0.68 0.50\nAl\n0.14 0.14 0.10\nAl\n0.86 0.86 0.60\nAl\n0.14 0.14 0.40\nAl\n0.86 0.86 0.90\nAl\n0.62 0.98 0.25\nAl\n0.38 0.02 0.75\nAl\n0.98 0.62 0.25\nAl\n0.02 0.38 0.75\nRu\n0.46 0.46 0.25\nRu\n0.54 0.54 0.75", "composition_energy": 6.172, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03913", "zmatrix": "Li\nLi 1 4.5\nLi 1 2.6 2 31\nLi 2 2.6 3 119 1 180\nCu 3 2.7 1 61 2 -60\nCu 4 2.7 2 61 3 60\nP 6 2.3 3 48 2 90\nP 5 2.3 2 48 1 49", "atoms_params": {}, "local_env": "P6_3/mmc\nCu (2b) [P][Cu]([P])[P].[Li][Li].[Li][Li].[Li][Li]\nP (2d) [Li][P][Cu].[Li][Li].[Li][Li].[Li][Li].[Li].[Cu].[Cu]\nLi (4f) [Li]P1[Cu]P([Li])[Cu]P([Cu]1)[Li].[Li][Li].[P]", "cif_p1": "data_Li2CuP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 7.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CuP\n_chemical_formula_sum 'Li4 Cu2 P2'\n_cell_volume 108.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.67 0.33 0.92 1.0\n Li Li1 1 0.33 0.67 0.42 1.0\n Li Li2 1 0.67 0.33 0.58 1.0\n Li Li3 1 0.33 0.67 0.08 1.0\n Cu Cu6 1 0.0 0.0 0.75 1.0\n Cu Cu7 1 0.0 0.0 0.25 1.0\n P P4 1 0.67 0.33 0.25 1.0\n P P5 1 0.33 0.67 0.75 1.0\n", "composition": "Cu2Li4P2", "crystal_llm_rep": "4.0 4.0 7.7\n90 90 120\nLi\n0.67 0.33 0.92\nLi\n0.33 0.67 0.42\nLi\n0.67 0.33 0.58\nLi\n0.33 0.67 0.08\nCu\n0.00 0.00 0.75\nCu\n0.00 0.00 0.25\nP\n0.67 0.33 0.25\nP\n0.33 0.67 0.75", "composition_energy": 0.72, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03926", "zmatrix": "Yb\nCd 1 3.3", "atoms_params": {}, "local_env": "Pm-3m\nCd (1a) [Cd@@]123[Yb]4567[Yb]89%101[Yb]1%11%123[Yb]3%1324[Cd]2581[Yb]1458[Cd@@]63[Yb]365[Cd@]%12%13[Yb@@]53[Cd@]%10%11[Yb]24([Cd@]791)[Cd@]865\nYb (1b) [Cd]12[Yb@]34[Cd]5[Yb@]61[Cd@@]17[Yb@]85[Cd@@]53[Yb]39%101[Cd@@]14[Yb@@]42[Cd@@]63[Yb@@]27[Cd@@]94[Yb@]51[Cd@]8%102", "cif_p1": "data_YbCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbCd\n_chemical_formula_sum 'Yb1 Cd1'\n_cell_volume 55.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n", "composition": "CdYb", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nYb\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00", "composition_energy": 0.456, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03928", "zmatrix": "Ba\nB 1 3.5\nB 2 3.2 1 66\nIr 3 2.1 2 41 1 90\nIr 2 2.1 3 41 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nBa (1a) [Ba]1[Ir]234[B][Ir]564[Ir]47([Ir]83([B]2)([B]4)[Ba][Ir]234[Ir]91([B]2)[B][Ir]19([Ba]8)([Ba]6)[B][Ir]31([B]4)[Ba]7)[B]5\nIr (2d) [B][Ir]([B])([B])[B]\nB (2e) [Ir]12[Ir]3[B]42[Ir]1[Ir]34", "cif_p1": "data_Ba(BIr)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 6.41\n_cell_angle_alpha 107.99\n_cell_angle_beta 107.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(BIr)2\n_chemical_formula_sum 'Ba1 B2 Ir2'\n_cell_volume 90.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba2 1 0.0 0.0 0.0 1.0\n B B0 1 0.68 0.68 0.36 1.0\n B B1 1 0.32 0.32 0.64 1.0\n Ir Ir3 1 0.75 0.25 0.5 1.0\n Ir Ir4 1 0.25 0.75 0.5 1.0\n", "composition": "B2BaIr2", "crystal_llm_rep": "4.0 4.0 6.4\n107 107 90\nBa\n0.00 0.00 0.00\nB\n0.68 0.68 0.36\nB\n0.32 0.32 0.64\nIr\n0.75 0.25 0.50\nIr\n0.25 0.75 0.50", "composition_energy": 0.8699999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03929", "zmatrix": "Sc\nSc 1 5.3\nSc 1 3.1 2 73\nSc 1 3.5 2 79 3 147\nSc 1 3.2 3 61 2 -43\nSc 3 3.5 5 76 2 89\nFe 3 2.6 1 53 5 73\nTe 3 3.0 2 30 5 -115\nTe 2 3.0 1 30 4 -33", "atoms_params": {}, "local_env": "P-62m\nFe (1a) [Sc]1234[Sc]567[Sc]891[Sc]12[Sc]2%10%11[Fe]%12468[Sc]41%10[Sc]35[Sc]%11%124[Sc]792\nTe (2d) [Te]1[Sc]234[Sc]5[Sc]2[Sc]25[Sc]5[Sc]61([Sc]3[Sc]46)[Sc]25\nSc (3f) [Te]1[Sc]2[Te][Sc]3[Sc]1[Fe]143[Sc][Sc@]34[Te][Sc]2[Te][Sc]13\nSc (3g) [Sc]1[Sc][Te][Sc]234([Te]1)[Fe]156[Sc]7893[Fe]32([Sc]2417[Sc]5[Sc]32)[Sc]9[Sc]68", "cif_p1": "data_Sc6FeTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.72\n_cell_length_b 7.72\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc6FeTe2\n_chemical_formula_sum 'Sc6 Fe1 Te2'\n_cell_volume 196.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.23 0.0 0.5 1.0\n Sc Sc1 1 0.77 0.77 0.5 1.0\n Sc Sc2 1 0.0 0.23 0.5 1.0\n Sc Sc3 1 0.62 0.0 0.0 1.0\n Sc Sc4 1 0.38 0.38 0.0 1.0\n Sc Sc5 1 0.0 0.62 0.0 1.0\n Fe Fe6 1 0.0 0.0 0.0 1.0\n Te Te7 1 0.33 0.67 0.5 1.0\n Te Te8 1 0.67 0.33 0.5 1.0\n", "composition": "FeSc6Te2", "crystal_llm_rep": "7.7 7.7 3.8\n90 90 119\nSc\n0.23 0.00 0.50\nSc\n0.77 0.77 0.50\nSc\n0.00 0.23 0.50\nSc\n0.62 0.00 0.00\nSc\n0.38 0.38 0.00\nSc\n0.00 0.62 0.00\nFe\n0.00 0.00 0.00\nTe\n0.33 0.67 0.50\nTe\n0.67 0.33 0.50", "composition_energy": 0.923, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03931", "zmatrix": "Hf\nHf 1 7.5\nHf 1 5.4 2 88\nHf 2 5.4 1 88 3 -137\nHf 4 4.2 1 16 2 -149\nHf 3 4.2 2 16 1 -149\nHf 1 4.2 3 65 6 177\nHf 2 4.2 4 65 5 177\nSb 1 3.0 7 47 3 -92\nSb 2 3.0 8 47 4 -92\nSb 3 3.0 6 46 1 91\nSb 4 3.0 5 46 2 91\nSb 1 3.0 5 31 9 17\nSb 2 3.0 6 31 10 17\nSb 3 3.0 1 26 7 43\nSb 4 3.0 2 26 8 43\nSb 8 3.0 4 31 16 179\nSb 7 3.0 3 31 15 179\nSb 6 3.0 2 31 14 179\nSb 19 2.9 5 33 1 29\nSb 5 3.0 2 22 16 -80\nSb 6 3.0 1 22 15 -80\nSb 14 3.1 2 70 10 -78\nSb 13 3.1 1 70 9 -78", "atoms_params": {}, "local_env": "Pnnm\nSb (4g) [Hf]1[Sb][Hf@]23[Hf@@]4([Sb]1)[Sb]3[Hf]([Sb][Sb]2)[Sb][Sb]4\nSb (4g) [Sb]1[Hf@]23[Sb][Hf]451[Sb][Hf@]1([Sb]3)[Sb]5[Hf@]1([Sb]2)[Sb]4\nSb (4g) [Sb]1[Hf]2[Hf]3[Sb]2[Hf@@]24[Hf][Hf@@]51[Sb]2[Hf@@]45[Sb]3\nHf (4g) [Sb][Hf]123([Sb][Sb][Sb]1)[Sb]1[Sb][Hf@@]41[Sb]2[Sb]34\nSb (4g) [Sb][Sb]1[Hf@@]2([Hf@@]1([Sb])[Sb][Hf]([Sb]2)([Sb])[Sb])[Sb]\nHf (4g) [Sb][Sb]1[Sb][Hf]21([Sb])([Sb])[Sb]1[Sb][Sb]2[Sb]1", "cif_p1": "data_HfSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 9.99\n_cell_length_c 15.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSb2\n_chemical_formula_sum 'Hf8 Sb16'\n_cell_volume 589.63\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf16 1 0.5 0.52 0.25 1.0\n Hf Hf17 1 0.5 0.48 0.75 1.0\n Hf Hf18 1 0.0 0.02 0.25 1.0\n Hf Hf19 1 0.0 0.98 0.75 1.0\n Hf Hf20 1 0.0 0.83 0.49 1.0\n Hf Hf21 1 0.0 0.17 0.51 1.0\n Hf Hf22 1 0.5 0.33 0.01 1.0\n Hf Hf23 1 0.5 0.67 0.99 1.0\n Sb Sb0 1 0.0 0.51 0.1 1.0\n Sb Sb1 1 0.0 0.49 0.9 1.0\n Sb Sb2 1 0.5 0.01 0.4 1.0\n Sb Sb3 1 0.5 0.99 0.6 1.0\n Sb Sb4 1 0.0 0.73 0.3 1.0\n Sb Sb5 1 0.0 0.27 0.7 1.0\n Sb Sb6 1 0.5 0.23 0.2 1.0\n Sb Sb7 1 0.5 0.77 0.8 1.0\n Sb Sb8 1 0.0 0.88 0.94 1.0\n Sb Sb9 1 0.0 0.12 0.06 1.0\n Sb Sb10 1 0.5 0.38 0.56 1.0\n Sb Sb11 1 0.5 0.62 0.44 1.0\n Sb Sb12 1 0.0 0.66 0.66 1.0\n Sb Sb13 1 0.0 0.34 0.34 1.0\n Sb Sb14 1 0.5 0.16 0.84 1.0\n Sb Sb15 1 0.5 0.84 0.16 1.0\n", "composition": "Hf8Sb16", "crystal_llm_rep": "3.9 10.0 15.1\n90 90 90\nHf\n0.50 0.52 0.25\nHf\n0.50 0.48 0.75\nHf\n0.00 0.02 0.25\nHf\n0.00 0.98 0.75\nHf\n0.00 0.83 0.49\nHf\n0.00 0.17 0.51\nHf\n0.50 0.33 0.01\nHf\n0.50 0.67 0.99\nSb\n0.00 0.51 0.10\nSb\n0.00 0.49 0.90\nSb\n0.50 0.01 0.40\nSb\n0.50 0.99 0.60\nSb\n0.00 0.73 0.30\nSb\n0.00 0.27 0.70\nSb\n0.50 0.23 0.20\nSb\n0.50 0.77 0.80\nSb\n0.00 0.88 0.94\nSb\n0.00 0.12 0.06\nSb\n0.50 0.38 0.56\nSb\n0.50 0.62 0.44\nSb\n0.00 0.66 0.66\nSb\n0.00 0.34 0.34\nSb\n0.50 0.16 0.84\nSb\n0.50 0.84 0.16", "composition_energy": 7.759999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03937", "zmatrix": "Hf\nHf 1 3.4\nHf 1 3.5 2 99\nHf 2 3.5 1 99 3 -180\nSi 2 2.8 1 95 4 109\nSi 1 2.8 2 95 3 -109\nSi 2 2.7 1 53 4 27\nSi 1 2.7 2 53 3 -27\nPd 7 2.5 6 31 4 3\nPd 8 2.5 5 31 3 -3\nPd 8 2.5 6 42 1 107\nPd 7 2.5 5 42 2 -107", "atoms_params": {}, "local_env": "Pnma\nSi (4c) [Hf]1234[Hf]567[Pd]891[Hf]1%104[Pd]4%113[Pd]325[Pd]256[Hf]78([Si]91432)[Hf]%10%115\nPd (4c) [Pd]1234[Hf]567[Si]892[Pd]2%10%114[Si]4%123[Hf@@]31[Hf]1%139[Hf]968[Si]67%10[Pd]524[Hf@]2%12[Si]%1131[Hf]%13962\nHf (4c) [Pd]12[Hf@]34[Si]562[Hf]2789[Si@@]%101[Pd]1[Si@@]42[Pd@]23[Hf@]36[Pd]5[Si@]49[Pd@]%101[Pd@@]84[Si@]723", "cif_p1": "data_HfSiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 6.61\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSiPd\n_chemical_formula_sum 'Hf4 Si4 Pd4'\n_cell_volume 195.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.25 0.53 0.32 1.0\n Hf Hf9 1 0.75 0.47 0.68 1.0\n Hf Hf10 1 0.25 0.03 0.18 1.0\n Hf Hf11 1 0.75 0.97 0.82 1.0\n Si Si0 1 0.25 0.26 0.88 1.0\n Si Si1 1 0.75 0.74 0.12 1.0\n Si Si2 1 0.25 0.76 0.62 1.0\n Si Si3 1 0.75 0.24 0.38 1.0\n Pd Pd4 1 0.75 0.86 0.44 1.0\n Pd Pd5 1 0.25 0.14 0.56 1.0\n Pd Pd6 1 0.75 0.36 0.06 1.0\n Pd Pd7 1 0.25 0.64 0.94 1.0\n", "composition": "Hf4Pd4Si4", "crystal_llm_rep": "3.9 6.6 7.6\n90 90 90\nHf\n0.25 0.53 0.32\nHf\n0.75 0.47 0.68\nHf\n0.25 0.03 0.18\nHf\n0.75 0.97 0.82\nSi\n0.25 0.26 0.88\nSi\n0.75 0.74 0.12\nSi\n0.25 0.76 0.62\nSi\n0.75 0.24 0.38\nPd\n0.75 0.86 0.44\nPd\n0.25 0.14 0.56\nPd\n0.75 0.36 0.06\nPd\n0.25 0.64 0.94", "composition_energy": 1.0215145631067963, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03941", "zmatrix": "Nb\nNb 1 5.1\nNb 1 3.4 2 141\nNb 1 3.2 2 42 3 0\nSi 1 2.7 4 94 3 107\nSi 4 2.7 1 54 3 -25\nSi 4 2.7 6 99 1 -89\nSi 1 2.7 4 54 2 25\nRh 6 2.4 5 41 1 -108\nRh 8 2.4 5 31 1 -157\nRh 6 2.4 7 31 4 157\nRh 8 2.4 7 41 4 108", "atoms_params": {}, "local_env": "Pnma\nSi (4c) [Nb@]123[Rh]456[Nb]781[Rh]193[Si]3%1068[Rh]624[Nb@]21[Rh]1%106[Nb]573[Nb@]921\nNb (4c) [Rh]12[Nb@@]34[Si]562[Nb]2789[Si@]%101[Rh]1[Si@]42[Rh@]23[Nb@]36[Rh]5[Si@@]49[Rh@@]%101[Rh@]84[Si@@]723\nRh (4c) [Si]1234[Nb@]56[Nb@@]73[Si]389[Nb@@]%102[Nb@@]21[Nb]1%116[Si]6%125[Rh]5%1343[Si]321[Rh]8%105[Nb]%11%123[Rh]796%13", "cif_p1": "data_NbSiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 6.45\n_cell_length_c 7.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSiRh\n_chemical_formula_sum 'Nb4 Si4 Rh4'\n_cell_volume 179.61\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.75 0.47 0.67 1.0\n Nb Nb5 1 0.25 0.03 0.17 1.0\n Nb Nb6 1 0.75 0.97 0.83 1.0\n Nb Nb7 1 0.25 0.53 0.33 1.0\n Si Si0 1 0.25 0.27 0.88 1.0\n Si Si1 1 0.25 0.77 0.62 1.0\n Si Si2 1 0.75 0.73 0.12 1.0\n Si Si3 1 0.75 0.23 0.38 1.0\n Rh Rh8 1 0.25 0.65 0.94 1.0\n Rh Rh9 1 0.25 0.15 0.56 1.0\n Rh Rh10 1 0.75 0.85 0.44 1.0\n Rh Rh11 1 0.75 0.35 0.06 1.0\n", "composition": "Nb4Rh4Si4", "crystal_llm_rep": "3.8 6.5 7.4\n90 90 90\nNb\n0.75 0.47 0.67\nNb\n0.25 0.03 0.17\nNb\n0.75 0.97 0.83\nNb\n0.25 0.53 0.33\nSi\n0.25 0.27 0.88\nSi\n0.25 0.77 0.62\nSi\n0.75 0.73 0.12\nSi\n0.75 0.23 0.38\nRh\n0.25 0.65 0.94\nRh\n0.25 0.15 0.56\nRh\n0.75 0.85 0.44\nRh\n0.75 0.35 0.06", "composition_energy": 0.9895145631067963, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03943", "zmatrix": "Lu\nSi 1 3.2\nSi 1 3.6 2 68\nOs 3 2.4 2 38 1 -90\nOs 2 2.4 3 38 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nLu (1a) [Si]12[Si]3[Os]456[Os]783[Lu]39%104[Os]4%111[Os@@]12[Si]2[Os]%1291[Os]13%11[Si]4[Si]7[Os@]38[Os]6%10([Si]52)[Si]3[Si]%121\nOs (2d) [Lu]1[Os@]23[Lu][Os]456[Si]2[Os]2784[Os]41([Si]32)[Lu][Os@]([Si]74)([Si]58)[Lu]6\nSi (2e) [Lu]1[Os]234[Os]561[Si]172[Os]284[Lu@@]43[Si@@]37[Lu@@]75[Os]612[Lu]8437", "cif_p1": "data_Lu(SiOs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 5.6\n_cell_angle_alpha 111.84\n_cell_angle_beta 111.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(SiOs)2\n_chemical_formula_sum 'Lu1 Si2 Os2'\n_cell_volume 82.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.63 0.63 0.25 1.0\n Si Si1 1 0.37 0.37 0.75 1.0\n Os Os3 1 0.25 0.75 0.5 1.0\n Os Os4 1 0.75 0.25 0.5 1.0\n", "composition": "LuOs2Si2", "crystal_llm_rep": "4.2 4.2 5.6\n111 111 89\nLu\n0.00 0.00 0.00\nSi\n0.63 0.63 0.25\nSi\n0.37 0.37 0.75\nOs\n0.25 0.75 0.50\nOs\n0.75 0.25 0.50", "composition_energy": 0.38575728155339806, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-03944", "zmatrix": "U\nU 1 6.5\nU 2 4.4 1 44\nU 1 4.4 3 94 2 180\nCl 2 2.7 3 73 1 -23\nCl 5 3.3 1 69 2 -168\nCl 3 2.8 2 93 1 -107\nCl 1 2.8 6 57 5 -120\nCl 4 2.7 1 73 3 23\nCl 9 3.3 7 49 3 116\nCl 3 2.7 1 36 8 -5\nCl 1 2.7 3 36 11 -180\nO 3 1.8 11 86 9 31\nO 1 1.9 4 1 9 94\nO 1 2.5 14 89 12 -73\nO 12 3.2 7 59 9 58\nO 1 1.8 15 90 12 -86\nO 3 2.5 13 90 11 -73\nO 3 1.9 2 1 18 180\nO 8 3.2 11 59 5 58", "atoms_params": {}, "local_env": "Pnma\nO (4c) O=[U]\nU (4c) [O][U][O]\nO (4c) [U]O[U]\nCl (8d) [O][U](Cl)([O])[O].[O][U](Cl)(Cl)[O].[O].[O].[Cl].[Cl]", "cif_p1": "data_U(ClO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 8.49\n_cell_length_c 8.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U(ClO)2\n_chemical_formula_sum 'U4 Cl8 O8'\n_cell_volume 452.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.57 0.25 0.43 1.0\n U U1 1 0.93 0.75 0.93 1.0\n U U2 1 0.43 0.75 0.57 1.0\n U U3 1 0.07 0.25 0.07 1.0\n Cl Cl4 1 0.82 0.44 0.88 1.0\n Cl Cl5 1 0.82 0.06 0.88 1.0\n Cl Cl6 1 0.68 0.94 0.38 1.0\n Cl Cl7 1 0.32 0.06 0.62 1.0\n Cl Cl8 1 0.18 0.56 0.12 1.0\n Cl Cl9 1 0.18 0.94 0.12 1.0\n Cl Cl10 1 0.32 0.44 0.62 1.0\n Cl Cl11 1 0.68 0.56 0.38 1.0\n O O12 1 0.22 0.75 0.43 1.0\n O O13 1 0.35 0.25 0.28 1.0\n O O14 1 0.85 0.25 0.22 1.0\n O O15 1 0.72 0.75 0.07 1.0\n O O16 1 0.78 0.25 0.57 1.0\n O O17 1 0.15 0.75 0.78 1.0\n O O18 1 0.65 0.75 0.72 1.0\n O O19 1 0.28 0.25 0.93 1.0\n", "composition": "Cl8O8U4", "crystal_llm_rep": "6.1 8.5 8.7\n90 90 90\nU\n0.57 0.25 0.43\nU\n0.93 0.75 0.93\nU\n0.43 0.75 0.57\nU\n0.07 0.25 0.07\nCl\n0.82 0.44 0.88\nCl\n0.82 0.06 0.88\nCl\n0.68 0.94 0.38\nCl\n0.32 0.06 0.62\nCl\n0.18 0.56 0.12\nCl\n0.18 0.94 0.12\nCl\n0.32 0.44 0.62\nCl\n0.68 0.56 0.38\nO\n0.22 0.75 0.43\nO\n0.35 0.25 0.28\nO\n0.85 0.25 0.22\nO\n0.72 0.75 0.07\nO\n0.78 0.25 0.57\nO\n0.15 0.75 0.78\nO\n0.65 0.75 0.72\nO\n0.28 0.25 0.93", "composition_energy": 2.384000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-03955", "zmatrix": "Si\nSi 1 2.6\nW 2 2.6 1 60", "atoms_params": {}, "local_env": "I4/mmm\nW (1a) [Si]1[Si]2[Si@@]34[Si][Si]5[Si@@]61[Si]1[W]725([Si]6[Si]37)[Si]41\nSi (2e) [Si]1[W]234[Si][W]567[W]891[Si]1%1045[W]48([Si]2)[Si]691[W]7%104[Si]3", "cif_p1": "data_Si2W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 4.55\n_cell_angle_alpha 110.81\n_cell_angle_beta 110.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2W\n_chemical_formula_sum 'Si2 W1'\n_cell_volume 41.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.33 0.33 0.67 1.0\n Si Si1 1 0.67 0.67 0.33 1.0\n W W2 1 0.0 0.0 0.0 1.0\n", "composition": "Si2W", "crystal_llm_rep": "3.2 3.2 4.5\n110 110 90\nSi\n0.33 0.33 0.67\nSi\n0.67 0.67 0.33\nW\n0.00 0.00 0.00", "composition_energy": 0.33775728155339807, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03974", "zmatrix": "U\nSi 1 2.8\nSi 1 2.8 2 60\nSi 1 2.8 2 60 3 71", "atoms_params": {}, "local_env": "Pm-3m\nU (1a) [Si][U]([Si])([Si])([Si])([Si])[Si].[Si].[Si].[Si].[Si].[Si].[Si]\nSi (3c) [Si]1[U]234[Si][U]561[Si]14[U]47([Si]2)([Si]3)[U]1([Si]5)([Si]6)([Si]4)[Si]7", "cif_p1": "data_USi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural USi3\n_chemical_formula_sum 'U1 Si3'\n_cell_volume 65.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U3 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.0 0.5 0.5 1.0\n Si Si1 1 0.5 0.5 0.0 1.0\n Si Si2 1 0.5 0.0 0.5 1.0\n", "composition": "Si3U", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nU\n0.00 0.00 0.00\nSi\n0.00 0.50 0.50\nSi\n0.50 0.50 0.00\nSi\n0.50 0.00 0.50", "composition_energy": 0.4281359223300971, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-03988", "zmatrix": "Th\nB 1 4.4\nB 2 2.5 1 41\nB 2 1.8 3 45 1 -135\nB 3 1.8 2 45 4 180\nB 5 1.8 3 60 2 55\nB 3 1.8 4 60 5 -55", "atoms_params": {}, "local_env": "Pm-3m\nB (6f) [B][B]12B3B1[B]B23\nTh (1a)", "cif_p1": "data_ThB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThB6\n_chemical_formula_sum 'Th1 B6'\n_cell_volume 69.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th6 1 0.0 0.0 0.0 1.0\n B B0 1 0.8 0.5 0.5 1.0\n B B1 1 0.2 0.5 0.5 1.0\n B B2 1 0.5 0.5 0.8 1.0\n B B3 1 0.5 0.5 0.2 1.0\n B B4 1 0.5 0.2 0.5 1.0\n B B5 1 0.5 0.8 0.5 1.0\n", "composition": "B6Th", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTh\n0.00 0.00 0.00\nB\n0.80 0.50 0.50\nB\n0.20 0.50 0.50\nB\n0.50 0.50 0.80\nB\n0.50 0.50 0.20\nB\n0.50 0.20 0.50\nB\n0.50 0.80 0.50", "composition_energy": 1.1059999999999999, "geometry_energy": 0.8571428571428571}, {"mbid": "mb-log-gvrh-04001", "zmatrix": "Ti\nSe 1 2.6\nSe 2 4.1 1 109", "atoms_params": {}, "local_env": "P-3m1\nTi (1a) [Se][Ti]([Se])([Se])([Se])([Se])[Se]\nSe (2d) [Se][Ti]1([Se])[Ti]2([Ti]1([Se]2)([Se])[Se])([Se])[Se]", "cif_p1": "data_TiSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 6.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSe2\n_chemical_formula_sum 'Ti1 Se2'\n_cell_volume 72.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Se Se1 1 0.33 0.67 0.23 1.0\n Se Se2 1 0.67 0.33 0.77 1.0\n", "composition": "Se2Ti", "crystal_llm_rep": "3.5 3.5 6.7\n90 90 119\nTi\n0.00 0.00 0.00\nSe\n0.33 0.67 0.23\nSe\n0.67 0.33 0.77", "composition_energy": 0.599, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04005", "zmatrix": "Yb\nYb 1 3.8\nSi 2 3.1 1 52\nSi 1 3.1 2 52 3 180", "atoms_params": {}, "local_env": "Cmcm\nSi (2c) [Yb]123[Yb]456[Yb]783[Yb]34[Si]496[Yb]6%101[Yb]1%112[Si]5746[Si]83%11[Yb]9%101\nYb (2c) [Yb]12[Yb]3[Si]451[Yb]1[Yb]4[Si@]46[Yb]7895[Si@@]52[Si@@]2%10[Si@@]37[Yb]37%10[Yb]452[Si]697[Si@]183", "cif_p1": "data_YbSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 4.54\n_cell_length_c 5.77\n_cell_angle_alpha 113.15\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbSi\n_chemical_formula_sum 'Yb2 Si2'\n_cell_volume 93.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb2 1 0.25 0.86 0.72 1.0\n Yb Yb3 1 0.75 0.14 0.28 1.0\n Si Si0 1 0.25 0.57 0.14 1.0\n Si Si1 1 0.75 0.43 0.86 1.0\n", "composition": "Si2Yb2", "crystal_llm_rep": "3.9 4.5 5.8\n113 90 90\nYb\n0.25 0.86 0.72\nYb\n0.75 0.14 0.28\nSi\n0.25 0.57 0.14\nSi\n0.75 0.43 0.86", "composition_energy": 0.726757281553398, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04007", "zmatrix": "La\nLa 1 3.6\nLa 1 3.6 2 60\nSn 1 3.6 2 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nSn (1a) [La@@]123[La@]45[La@@]61[La@@]17[La]892[La]2%103[La@@]34[La@]45[La@@]61[La@@]14[La]479[Sn]82[La]%10314\nLa (3c) [La]12[La@]34[La]56789%10%11%12%132[La@]21[La]135[Sn@]3%12[La]5%129[La]9%10([Sn@]72[La]289[Sn@@]46[La]%11352)[Sn@@]%131%12", "cif_p1": "data_La3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3Sn\n_chemical_formula_sum 'La3 Sn1'\n_cell_volume 128.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.0 1.0\n La La2 1 0.5 0.0 0.5 1.0\n La La3 1 0.0 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n", "composition": "La3Sn", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nLa\n0.50 0.50 0.00\nLa\n0.50 0.00 0.50\nLa\n0.00 0.50 0.50\nSn\n0.00 0.00 0.00", "composition_energy": 0.618, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04011", "zmatrix": "Sr\nSr 1 4.2\nAg 2 3.3 1 51\nAg 2 3.3 3 96 1 -138\nP 4 2.6 2 67 3 -68\nP 3 2.6 2 67 1 70", "atoms_params": {}, "local_env": "P6_3/mmc\nSr (2a) P1=[Ag]P=[Ag](P=[Ag]1)[Sr]P1[Ag]P=[Ag]P=[Ag]1\nP (2c) [Sr]1[Ag@]23[Sr][P@]41[Ag@]1([Sr]3)[Sr][Ag@@]4([Sr]2)[Sr]1\nAg (2d) [Sr]1P2[Sr][P@]31[Ag]1452[Sr]P5([Sr]3)([Sr]1)[Sr]4", "cif_p1": "data_SrAgP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 8.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAgP\n_chemical_formula_sum 'Sr2 Ag2 P2'\n_cell_volume 142.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Sr Sr3 1 0.0 0.0 0.5 1.0\n Ag Ag4 1 0.67 0.33 0.25 1.0\n Ag Ag5 1 0.33 0.67 0.75 1.0\n P P0 1 0.67 0.33 0.75 1.0\n P P1 1 0.33 0.67 0.25 1.0\n", "composition": "Ag2P2Sr2", "crystal_llm_rep": "4.4 4.4 8.4\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nAg\n0.67 0.33 0.25\nAg\n0.33 0.67 0.75\nP\n0.67 0.33 0.75\nP\n0.33 0.67 0.25", "composition_energy": 1.152, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04015", "zmatrix": "Sr\nSr 1 4.0\nTa 1 3.5 2 55\nGa 2 3.5 1 55 3 -89\nO 3 2.0 1 120 2 -126\nO 3 2.0 1 50 5 -61\nO 3 2.0 5 90 2 -49\nO 3 2.0 4 7 2 45\nO 4 2.0 2 54 1 -60\nO 3 2.0 1 54 2 -60", "atoms_params": {}, "local_env": "I4/m\nGa (1a) [O][Ga]([O])[O].[O].[O].[O]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Ga]O[Ta]\nO (4h) O1[Ga]2[Sr][Ta]1[Sr]2", "cif_p1": "data_Sr2TaGaO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.65\n_cell_angle_alpha 119.85\n_cell_angle_beta 119.85\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2TaGaO6\n_chemical_formula_sum 'Sr2 Ta1 Ga1 O6'\n_cell_volume 126.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.25 0.75 0.5 1.0\n Sr Sr8 1 0.75 0.25 0.5 1.0\n Ta Ta9 1 0.5 0.5 0.0 1.0\n Ga Ga6 1 0.0 0.0 0.0 1.0\n O O0 1 0.72 0.78 0.0 1.0\n O O1 1 0.22 0.72 0.0 1.0\n O O2 1 0.78 0.28 0.0 1.0\n O O3 1 0.28 0.22 0.0 1.0\n O O4 1 0.25 0.25 0.5 1.0\n O O5 1 0.75 0.75 0.5 1.0\n", "composition": "GaO6Sr2Ta", "crystal_llm_rep": "5.6 5.6 5.6\n119 119 89\nSr\n0.25 0.75 0.50\nSr\n0.75 0.25 0.50\nTa\n0.50 0.50 0.00\nGa\n0.00 0.00 0.00\nO\n0.72 0.78 0.00\nO\n0.22 0.72 0.00\nO\n0.78 0.28 0.00\nO\n0.28 0.22 0.00\nO\n0.25 0.25 0.50\nO\n0.75 0.75 0.50", "composition_energy": 1.3260000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04021", "zmatrix": "Sr\nSr 1 6.4\nCu 2 3.5 1 24\nCu 3 2.8 2 66 1 0\nS 3 2.4 4 55 1 -71\nS 3 2.4 4 55 2 -71\nF 2 2.5 6 77 3 108\nF 2 2.5 7 69 6 -81", "atoms_params": {}, "local_env": "P4/nmm\nF (2a) F[Sr]F.F[Sr]F.[Sr][Sr].[F]\nCu (2b) [Cu]1[S@@]2[Cu]3[Cu]4562[S@]1[Cu]4[S@]6[Cu][S@]35\nSr (2c) F[Sr]F.[F].[F].[S].[S].[S].[S]\nS (2c) [Sr]S123([Sr])[Cu]4[Cu@@]52[Cu]21([Cu@@]34[Sr]2)[Sr]5", "cif_p1": "data_SrCuSF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 8.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuSF\n_chemical_formula_sum 'Sr2 Cu2 S2 F2'\n_cell_volume 137.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.75 0.75 0.83 1.0\n Sr Sr7 1 0.25 0.25 0.17 1.0\n Cu Cu4 1 0.25 0.75 0.5 1.0\n Cu Cu5 1 0.75 0.25 0.5 1.0\n S S2 1 0.25 0.25 0.66 1.0\n S S3 1 0.75 0.75 0.34 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", "composition": "Cu2F2S2Sr2", "crystal_llm_rep": "4.0 4.0 8.7\n90 90 90\nSr\n0.75 0.75 0.83\nSr\n0.25 0.25 0.17\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nS\n0.25 0.25 0.66\nS\n0.75 0.75 0.34\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", "composition_energy": 1.1280000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04027", "zmatrix": "Ba\nGe 1 3.5\nGe 2 3.9 1 71\nRh 3 2.5 2 37 1 -90\nRh 2 2.5 3 37 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nBa (1a) [Ba]([Ge]1[Rh@]23[Rh@]41[Ge][Rh@]14[Rh@]3([Ge]2)[Ge]1)[Ge]1[Rh@@]23[Rh@]41[Ge][Rh@@]14[Rh@]3([Ge]2)[Ge]1\nRh (2d) [Rh]1[Ge]2[Rh]3[Rh]4562[Ge]1[Rh]4[Ge]6[Rh][Ge]35\nGe (2e) [Rh]12[Rh]3[Ge]42[Rh]1[Rh]34", "cif_p1": "data_Ba(GeRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 6.8\n_cell_angle_alpha 108.12\n_cell_angle_beta 108.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(GeRh)2\n_chemical_formula_sum 'Ba1 Ge2 Rh2'\n_cell_volume 109.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Ge Ge0 1 0.65 0.65 0.29 1.0\n Ge Ge1 1 0.35 0.35 0.71 1.0\n Rh Rh2 1 0.25 0.75 0.5 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n", "composition": "BaGe2Rh2", "crystal_llm_rep": "4.2 4.2 6.8\n108 108 89\nBa\n0.00 0.00 0.00\nGe\n0.65 0.65 0.29\nGe\n0.35 0.35 0.71\nRh\n0.25 0.75 0.50\nRh\n0.75 0.25 0.50", "composition_energy": 1.2279999999999998, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04029", "zmatrix": "Mg\nNi 1 2.7\nNi 1 2.7 2 60\nNi 1 2.7 2 60 3 -71\nC 2 1.9 3 45 4 -55", "atoms_params": {}, "local_env": "Pm-3m\nMg (1a) [Mg]1[Ni]234[Ni]561[Ni@]14[Ni@@]47[Ni@@]83[Ni@@]32[Ni@@]25[Ni@]56[Ni@@]17[Ni@]15[Ni@]32[Ni@@]481\nC (1b) [Ni][C@]12[Ni]3[Ni]4[Ni@@]52[Ni]1[Ni@]345\nNi (3c) [C][Ni][C]", "cif_p1": "data_MgNi3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNi3C\n_chemical_formula_sum 'Mg1 Ni3 C1'\n_cell_volume 55.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.0 0.5 0.5 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.5 0.5 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", "composition": "CMgNi3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMg\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nNi\n0.50 0.00 0.50\nNi\n0.50 0.50 0.00\nC\n0.50 0.50 0.50", "composition_energy": 0.261, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04031", "zmatrix": "Sb\nSb 1 6.6\nSb 2 3.7 1 137\nSb 1 3.7 2 43 3 0\nSb 4 2.9 2 48 3 11\nSb 2 3.8 5 63 4 -64\nSb 2 2.9 4 48 6 88\nSb 5 3.7 4 69 7 62\nIr 8 2.6 7 44 1 -2\nIr 8 2.6 2 44 5 117\nIr 6 2.6 5 44 3 2\nIr 6 2.6 4 44 7 -117", "atoms_params": {}, "local_env": "P2_1/c\nIr (4e) [Sb][Ir]1([Sb])([Sb])([Sb])[Sb][Ir][Sb]1\nSb (4e) [Sb][Ir][Sb]([Ir][Sb])[Ir].[Sb]\nSb (4e) [Sb][Ir][Sb]1[Ir][Ir]1[Sb].[Sb]", "cif_p1": "data_Sb2Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.64\n_cell_length_b 6.69\n_cell_length_c 6.79\n_cell_angle_alpha 114.93\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2Ir\n_chemical_formula_sum 'Sb8 Ir4'\n_cell_volume 273.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.13 0.85 0.12 1.0\n Sb Sb1 1 0.63 0.15 0.38 1.0\n Sb Sb2 1 0.87 0.15 0.88 1.0\n Sb Sb3 1 0.37 0.85 0.62 1.0\n Sb Sb4 1 0.64 0.66 0.82 1.0\n Sb Sb5 1 0.14 0.34 0.68 1.0\n Sb Sb6 1 0.36 0.34 0.18 1.0\n Sb Sb7 1 0.86 0.66 0.32 1.0\n Ir Ir8 1 0.5 0.73 0.21 1.0\n Ir Ir9 1 1.0 0.27 0.29 1.0\n Ir Ir10 1 0.5 0.27 0.79 1.0\n Ir Ir11 1 0.0 0.73 0.71 1.0\n", "composition": "Ir4Sb8", "crystal_llm_rep": "6.6 6.7 6.8\n114 90 90\nSb\n0.13 0.85 0.12\nSb\n0.63 0.15 0.38\nSb\n0.87 0.15 0.88\nSb\n0.37 0.85 0.62\nSb\n0.64 0.66 0.82\nSb\n0.14 0.34 0.68\nSb\n0.36 0.34 0.18\nSb\n0.86 0.66 0.32\nIr\n0.50 0.73 0.21\nIr\n1.00 0.27 0.29\nIr\n0.50 0.27 0.79\nIr\n0.00 0.73 0.71", "composition_energy": 3.8839999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04034", "zmatrix": "Hf\nHf 1 5.3\nHf 2 3.3 1 145\nHf 2 3.2 1 35 3 0\nRe 1 3.1 4 100 2 60\nRe 4 3.1 2 59 5 57\nRe 2 3.1 1 31 4 -127\nRe 4 3.1 6 95 2 -98\nRe 8 2.6 4 65 2 33\nRe 7 2.6 5 30 6 23\nRe 7 2.6 10 60 2 75\nRe 9 2.6 8 60 6 -30", "atoms_params": {}, "local_env": "P6_3/mmc\nRe (2a) [Hf]1234[Hf]567[Re]89%102[Hf]2%111[Re]1%12%133[Re]3%1445[Hf]456[Re]6%1578[Re]789%11[Hf]921[Re]%13%144([Re]%10%12367)[Hf]5%1589\nHf (4f) [Hf]12345[Re]678[Re]9%101[Re]1%112[Re]2%123[Re]3%134[Re]456[Re]56%148[Hf]8%1579[Re]79%101[Hf]1%10%112[Re]2%11%123[Hf]3%1345[Re]456%15[Re]6871[Hf]%14924[Re]%10%11356\nRe (6h) [Re]12345[Re]6789[Re]%10%11%122[Re]2%13%141[Re]136%10[Hf]367[Re]7%10%155[Re]5%16%174[Hf]8%11([Hf]9375)[Hf]%12%13%16[Hf]%14%15%17[Hf]216%10", "cif_p1": "data_HfRe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 8.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRe2\n_chemical_formula_sum 'Hf4 Re8'\n_cell_volume 209.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.33 0.67 0.06 1.0\n Hf Hf1 1 0.67 0.33 0.56 1.0\n Hf Hf2 1 0.67 0.33 0.94 1.0\n Hf Hf3 1 0.33 0.67 0.44 1.0\n Re Re4 1 0.0 0.0 0.0 1.0\n Re Re5 1 0.0 0.0 0.5 1.0\n Re Re6 1 0.83 0.66 0.25 1.0\n Re Re7 1 0.17 0.83 0.75 1.0\n Re Re8 1 0.66 0.83 0.75 1.0\n Re Re9 1 0.34 0.17 0.25 1.0\n Re Re10 1 0.83 0.17 0.25 1.0\n Re Re11 1 0.17 0.34 0.75 1.0\n", "composition": "Hf4Re8", "crystal_llm_rep": "5.3 5.3 8.6\n90 90 120\nHf\n0.33 0.67 0.06\nHf\n0.67 0.33 0.56\nHf\n0.67 0.33 0.94\nHf\n0.33 0.67 0.44\nRe\n0.00 0.00 0.00\nRe\n0.00 0.00 0.50\nRe\n0.83 0.66 0.25\nRe\n0.17 0.83 0.75\nRe\n0.66 0.83 0.75\nRe\n0.34 0.17 0.25\nRe\n0.83 0.17 0.25\nRe\n0.17 0.34 0.75", "composition_energy": 0.8160000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04036", "zmatrix": "Tm\nRh 1 2.9\nRh 1 2.9 2 60\nRh 1 2.9 2 60 3 71\nC 2 2.1 3 45 4 55", "atoms_params": {}, "local_env": "Pm-3m\nTm (1a) [Rh@@]123[Rh@]45[Rh@@]63[Rh]378[Rh@]92[Rh@]21[Rh@]14[Rh]4%105[Rh]567[Tm]6784[Rh]421[Rh]396[Rh]%10574\nC (1b) [Rh][C@]12[Rh]3[Rh@]42[Rh@]21[Rh]3[Rh]42\nRh (3c) [C][Rh][C]", "cif_p1": "data_TmRh3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmRh3C\n_chemical_formula_sum 'Tm1 Rh3 C1'\n_cell_volume 72.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm4 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.5 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.5 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", "composition": "CRh3Tm", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTm\n0.00 0.00 0.00\nRh\n0.00 0.50 0.50\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nC\n0.50 0.50 0.50", "composition_energy": 0.26999999999999996, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04039", "zmatrix": "Sn\nSn 1 6.4\nSn 1 4.4 2 117\nSn 1 6.3 2 63 3 -108\nSn 4 4.0 2 34 1 -57\nSn 3 4.0 1 56 5 -91\nSn 2 4.0 4 34 5 180\nSn 1 4.0 3 56 5 -89\nSn 6 3.3 1 63 3 71\nSn 5 3.3 4 68 7 -109\nSn 8 3.3 2 2 1 -41\nSn 5 3.0 7 48 1 3\nSn 2 3.3 5 63 10 4\nSn 1 3.3 9 65 8 -65\nSn 4 3.3 6 2 12 90\nSn 1 3.0 3 48 5 -3\nAu 11 2.8 1 46 12 58\nAu 5 2.8 2 45 11 -59\nAu 9 2.8 8 4 3 101\nAu 4 2.8 15 77 10 80\nAu 15 2.8 5 46 16 -58\nAu 1 2.8 6 45 15 59\nAu 13 2.8 4 4 7 -101\nAu 8 2.8 11 77 14 -80", "atoms_params": {}, "local_env": "Pbca\nAu (8c) [Sn][Au]1([Sn])([Sn])([Sn])[Sn][Au][Sn]1\nSn (8c) [Sn][Au][Sn]([Au][Sn])([Au])[Sn]\nSn (8c) [Sn][Au][Sn]([Au][Sn])([Au])[Sn]", "cif_p1": "data_Sn2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03\n_cell_length_b 7.19\n_cell_length_c 12.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2Au\n_chemical_formula_sum 'Sn16 Au8'\n_cell_volume 613.24\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.63 0.53 0.33 1.0\n Sn Sn1 1 0.13 0.97 0.67 1.0\n Sn Sn2 1 0.37 0.03 0.17 1.0\n Sn Sn3 1 0.87 0.47 0.83 1.0\n Sn Sn4 1 0.37 0.47 0.67 1.0\n Sn Sn5 1 0.87 0.03 0.33 1.0\n Sn Sn6 1 0.63 0.97 0.83 1.0\n Sn Sn7 1 0.13 0.53 0.17 1.0\n Sn Sn8 1 0.85 0.25 0.09 1.0\n Sn Sn9 1 0.35 0.25 0.91 1.0\n Sn Sn10 1 0.15 0.75 0.41 1.0\n Sn Sn11 1 0.65 0.75 0.59 1.0\n Sn Sn12 1 0.15 0.75 0.91 1.0\n Sn Sn13 1 0.65 0.75 0.09 1.0\n Sn Sn14 1 0.85 0.25 0.59 1.0\n Sn Sn15 1 0.35 0.25 0.41 1.0\n Au Au16 1 0.51 0.89 0.38 1.0\n Au Au17 1 0.01 0.61 0.62 1.0\n Au Au18 1 0.49 0.39 0.12 1.0\n Au Au19 1 0.99 0.11 0.88 1.0\n Au Au20 1 0.49 0.11 0.62 1.0\n Au Au21 1 0.99 0.39 0.38 1.0\n Au Au22 1 0.51 0.61 0.88 1.0\n Au Au23 1 0.01 0.89 0.12 1.0\n", "composition": "Au8Sn16", "crystal_llm_rep": "7.0 7.2 12.1\n90 90 90\nSn\n0.63 0.53 0.33\nSn\n0.13 0.97 0.67\nSn\n0.37 0.03 0.17\nSn\n0.87 0.47 0.83\nSn\n0.37 0.47 0.67\nSn\n0.87 0.03 0.33\nSn\n0.63 0.97 0.83\nSn\n0.13 0.53 0.17\nSn\n0.85 0.25 0.09\nSn\n0.35 0.25 0.91\nSn\n0.15 0.75 0.41\nSn\n0.65 0.75 0.59\nSn\n0.15 0.75 0.91\nSn\n0.65 0.75 0.09\nSn\n0.85 0.25 0.59\nSn\n0.35 0.25 0.41\nAu\n0.51 0.89 0.38\nAu\n0.01 0.61 0.62\nAu\n0.49 0.39 0.12\nAu\n0.99 0.11 0.88\nAu\n0.49 0.11 0.62\nAu\n0.99 0.39 0.38\nAu\n0.51 0.61 0.88\nAu\n0.01 0.89 0.12", "composition_energy": 9.383999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04041", "zmatrix": "Sc\nAg 1 3.0", "atoms_params": {}, "local_env": "Pm-3m\nAg (1a) [Sc]12345[Ag]6789[Sc]%10%11%125[Ag@@]52[Sc]2%13%144[Ag@@]41[Sc]1%157%13[Sc]7%1394[Ag@@]3%10[Sc]347[Sc]78([Ag@@]%141[Sc]6%1152[Ag@]%1237)[Ag@@]%15%134\nSc (1b) [Ag]12[Sc@]34[Ag@]56[Sc@]72[Ag@@]28[Sc@@]91[Ag@@]14[Sc]4%1062[Ag@@]23[Sc@]35[Ag@@]7%10[Sc@]58[Ag@@]94[Sc@@]12[Ag]35", "cif_p1": "data_ScAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAg\n_chemical_formula_sum 'Sc1 Ag1'\n_cell_volume 40.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n", "composition": "AgSc", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nSc\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00", "composition_energy": 0.05499999999999999, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04048", "zmatrix": "Sr\nSr 1 5.8\nNi 2 3.3 1 109\nNi 2 3.0 1 24 3 180\nNi 1 3.3 4 87 2 180\nNi 4 2.5 1 60 2 0\nGe 4 2.4 6 59 2 90\nGe 3 2.4 2 75 7 81", "atoms_params": {}, "local_env": "P6_3/mmc\nGe (2a) [Ni]1[Ni]2[Ni]3[Ge]42[Ni]1[Ni]4[Ni]3\nSr (2c) [Sr]1[Ni]234[Sr][Ni]561[Ge]1[Ni]7896[Ge]5[Ni]568[Ge]9[Ni]817[Sr][Ni]17([Ge]3[Ni]3941[Ge]2[Ni]3([Ge]79)([Sr]5)[Sr]6)[Sr]8.[Sr]\nNi (4f) [Sr][Ni]123[Sr][Ni]45([Ge]1[Ni]1634[Ge]2[Ni@@]1([Ge]56)[Sr])[Sr]", "cif_p1": "data_SrNi2Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 10.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNi2Ge\n_chemical_formula_sum 'Sr2 Ni4 Ge2'\n_cell_volume 155.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.67 0.33 0.75 1.0\n Sr Sr7 1 0.33 0.67 0.25 1.0\n Ni Ni0 1 0.67 0.33 0.03 1.0\n Ni Ni1 1 0.33 0.67 0.53 1.0\n Ni Ni2 1 0.33 0.67 0.97 1.0\n Ni Ni3 1 0.67 0.33 0.47 1.0\n Ge Ge4 1 0.0 0.0 0.5 1.0\n Ge Ge5 1 0.0 0.0 0.0 1.0\n", "composition": "Ge2Ni4Sr2", "crystal_llm_rep": "4.1 4.1 10.5\n90 90 120\nSr\n0.67 0.33 0.75\nSr\n0.33 0.67 0.25\nNi\n0.67 0.33 0.03\nNi\n0.33 0.67 0.53\nNi\n0.33 0.67 0.97\nNi\n0.67 0.33 0.47\nGe\n0.00 0.00 0.50\nGe\n0.00 0.00 0.00", "composition_energy": 1.288, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04055", "zmatrix": "Sr\nSr 1 4.4\nCu 2 3.4 1 130\nCu 2 3.4 1 50 3 -60\nSb 4 2.6 2 68 1 70\nSb 3 2.6 2 68 4 -69", "atoms_params": {}, "local_env": "P6_3/mmc\nSr (2a) [Cu]1=[Sb][Cu][Sb]([Cu]=[Sb]1)[Sr][Sb]1[Cu][Sb]=[Cu][Sb]=[Cu]1\nSb (2c) [Sr]1[Cu]234[Sr][Cu]561[Sb]4[Cu]([Sr]2)([Sr]3)([Sr]5)[Sr]6\nCu (2d) [Sr][Sb]([Cu]1([Sr])([Sr])[Sb]2[Sr][Sb]1[Sr]2)[Sr]", "cif_p1": "data_SrCuSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 8.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuSb\n_chemical_formula_sum 'Sr2 Cu2 Sb2'\n_cell_volume 158.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.0 0.0 0.0 1.0\n Sr Sr3 1 0.0 0.0 0.5 1.0\n Cu Cu0 1 0.33 0.67 0.75 1.0\n Cu Cu1 1 0.67 0.33 0.25 1.0\n Sb Sb4 1 0.33 0.67 0.25 1.0\n Sb Sb5 1 0.67 0.33 0.75 1.0\n", "composition": "Cu2Sb2Sr2", "crystal_llm_rep": "4.5 4.5 8.9\n90 90 120\nSr\n0.00 0.00 0.00\nSr\n0.00 0.00 0.50\nCu\n0.33 0.67 0.75\nCu\n0.67 0.33 0.25\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", "composition_energy": 1.3780000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04059", "zmatrix": "Mg\nMg 1 3.1\nRh 1 2.7 2 75", "atoms_params": {}, "local_env": "I4/mmm\nRh (1a) [Mg][Mg][Rh]12([Mg][Mg])([Mg][Mg]2)[Mg][Mg]1\nMg (2e) [Mg]1[Rh]234[Rh]51([Mg]3)[Mg][Rh]135[Rh]4([Mg]2)([Mg]1)[Mg]3.[Mg].[Mg].[Mg].[Mg]", "cif_p1": "data_Mg2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 5.49\n_cell_angle_alpha 107.09\n_cell_angle_beta 107.09\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Rh\n_chemical_formula_sum 'Mg2 Rh1'\n_cell_volume 51.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.64 0.64 0.29 1.0\n Mg Mg1 1 0.36 0.36 0.71 1.0\n Rh Rh2 1 0.0 0.0 0.0 1.0\n", "composition": "Mg2Rh", "crystal_llm_rep": "3.2 3.2 5.5\n107 107 90\nMg\n0.64 0.64 0.29\nMg\n0.36 0.36 0.71\nRh\n0.00 0.00 0.00", "composition_energy": 0.275, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04074", "zmatrix": "Sc\nIr 1 2.8\nIr 1 2.8 2 60\nIr 1 2.8 2 60 3 71", "atoms_params": {}, "local_env": "Pm-3m\nSc (1a) [Ir@@]123[Ir@]45[Ir@]63[Ir]378[Ir@]92[Ir@]21[Ir@@]14[Ir]4%105[Ir]567[Sc]6784[Ir]421[Ir]396[Ir]%10574\nIr (3c) [Ir@@]123[Sc@]45[Ir@]63[Ir]378[Ir@@]92[Sc@@]21[Ir@]15[Ir]5%104[Sc]467[Ir]675[Ir]521[Sc]396[Ir]8%10475", "cif_p1": "data_ScIr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScIr3\n_chemical_formula_sum 'Sc1 Ir3'\n_cell_volume 61.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.0 0.5 0.5 1.0\n Ir Ir2 1 0.5 0.5 0.0 1.0\n Ir Ir3 1 0.5 0.0 0.5 1.0\n", "composition": "Ir3Sc", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSc\n0.00 0.00 0.00\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50", "composition_energy": 0.238, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04078", "zmatrix": "Mo\nMo 1 3.9\nRh 2 2.7 1 46\nRh 1 2.7 3 61 2 56", "atoms_params": {}, "local_env": "Pmma\nMo (2e) [Mo]12345[Rh]678[Rh]9%103[Mo]3%114[Rh]4%122[Rh]2%131[Mo]56([Rh@]82[Rh@@]%103%12)[Rh@]12[Mo@]79[Rh@@]%112[Mo@]4%131\nRh (2f) [Mo]1234[Mo]567[Rh]89%101[Rh]1%112[Mo@@]24[Mo@@]47[Rh]768[Mo]694[Mo]%1012[Rh@@]16[Mo@]2%11[Rh@]35[Mo@]712", "cif_p1": "data_MoRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76\n_cell_length_b 4.45\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoRh\n_chemical_formula_sum 'Mo2 Rh2'\n_cell_volume 59.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.75 0.83 1.0\n Mo Mo1 1 0.0 0.25 0.17 1.0\n Rh Rh2 1 0.5 0.75 0.33 1.0\n Rh Rh3 1 0.5 0.25 0.67 1.0\n", "composition": "Mo2Rh2", "crystal_llm_rep": "2.8 4.4 4.8\n90 90 90\nMo\n0.00 0.75 0.83\nMo\n0.00 0.25 0.17\nRh\n0.50 0.75 0.33\nRh\n0.50 0.25 0.67", "composition_energy": 0.218, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04079", "zmatrix": "Pr\nTl 1 3.4", "atoms_params": {}, "local_env": "Pm-3m\nPr (1a) [Pr]1[Tl]2[Pr][Tl]3[Pr@@]45[Tl]6[Pr@]78[Tl]1[Pr]2[Tl]1[Pr]23([Tl]47)[Tl]8[Pr@@]61[Tl]52\nTl (1b) [Pr]12[Tl]3[Pr]452[Pr]263[Tl]3[Pr]789[Tl]%10[Pr]1[Pr]1%117%10[Tl]2[Pr]273%11[Pr]59([Tl]48)([Tl]62)[Tl]17", "cif_p1": "data_PrTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrTl\n_chemical_formula_sum 'Pr1 Tl1'\n_cell_volume 61.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", "composition": "PrTl", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nPr\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", "composition_energy": 0.6900000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04081", "zmatrix": "Sr\nPd 1 3.2\nPd 2 2.7 1 73\nPd 3 2.7 2 60 1 -80\nPd 4 2.7 1 67 3 -140\nPd 4 2.7 5 60 1 66", "atoms_params": {}, "local_env": "P6/mmm\nSr (1a) [Sr]1[Pd]2345[Pd@]67[Pd@@]84[Pd]49%10[Pd@@]%113[Pd@]32[Pd]2%1256[Pd@]57[Pd@]67[Pd]%13%14%151[Pd@]16[Pd]64%15([Pd@@]%13([Pd@@]4%14[Pd@]32[Pd]%12574)[Pd@@]9%116)[Pd@@]8%101\nPd (2c) [Sr]1[Pd@]23[Sr][Pd@@]45[Sr][Pd@@]61[Pd@]17[Pd@]83[Pd]391([Pd@]12[Pd@]63[Pd@]491)[Pd@]578\nPd (3g) [Sr]1[Pd]234[Pd]51([Sr]2)[Pd@]12[Pd@]65[Pd]5781[Pd@@]13[Pd@@]45[Pd]3471[Pd]268([Sr]3)[Sr]4", "cif_p1": "data_SrPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPd5\n_chemical_formula_sum 'Sr1 Pd5'\n_cell_volume 115.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.67 0.33 0.0 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.5 1.0\n Pd Pd4 1 0.0 0.5 0.5 1.0\n Pd Pd5 1 0.33 0.67 0.0 1.0\n", "composition": "Pd5Sr", "crystal_llm_rep": "5.5 5.5 4.5\n90 90 119\nSr\n0.00 0.00 0.00\nPd\n0.67 0.33 0.00\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.50\nPd\n0.00 0.50 0.50\nPd\n0.33 0.67 0.00", "composition_energy": 0.4749999999999999, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-04083", "zmatrix": "Si\nSi 1 3.0\nSi 1 3.0 2 62\nSi 2 3.0 1 62 3 180\nSi 3 7.2 1 82 2 109\nSi 5 3.0 1 46 3 -174\nSi 5 3.0 6 62 1 -95\nSi 6 3.0 5 62 7 -180\nC 1 2.9 6 5 8 -146\nC 4 2.9 2 100 1 -127\nC 2 2.9 10 55 4 158\nC 8 2.9 9 55 6 -158\nN 9 1.2 1 7 3 -169\nN 11 1.2 2 7 4 -58\nN 3 1.7 2 80 14 91\nN 4 1.7 2 31 14 -129\nN 1 1.7 2 31 3 7\nN 2 1.7 16 107 15 -60\nN 10 1.2 4 7 16 -159\nN 3 1.7 17 109 15 121\nN 5 1.7 7 90 6 105\nN 9 1.2 6 7 13 -165\nN 7 1.7 5 31 21 -129\nN 8 1.7 5 80 12 -105\nN 5 1.7 23 107 24 -60\nN 6 1.7 5 31 8 7\nN 12 1.2 8 7 26 84\nN 7 1.7 23 112 21 -54", "atoms_params": {}, "local_env": "Aea2\nC (4a) [N]C#N\nN (8b) [C]#N\nSi (8b) [N][Si]([N])([N])[N]\nN (8b) [Si]N([Si])[Si]", "cif_p1": "data_Si2CN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89\n_cell_length_b 5.52\n_cell_length_c 14.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2CN4\n_chemical_formula_sum 'Si8 C4 N16'\n_cell_volume 378.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.94 0.6 0.3 1.0\n Si Si1 1 0.44 0.4 0.2 1.0\n Si Si2 1 0.44 0.9 0.3 1.0\n Si Si3 1 0.94 0.1 0.2 1.0\n Si Si4 1 0.44 0.6 0.8 1.0\n Si Si5 1 0.94 0.4 0.7 1.0\n Si Si6 1 0.94 0.9 0.8 1.0\n Si Si7 1 0.44 0.1 0.7 1.0\n C C8 1 0.98 0.5 0.5 1.0\n C C9 1 0.98 0.0 0.0 1.0\n C C10 1 0.48 0.5 0.0 1.0\n C C11 1 0.48 0.0 0.5 1.0\n N N12 1 0.99 0.53 0.41 1.0\n N N13 1 0.49 0.47 0.09 1.0\n N N14 1 0.09 0.87 0.27 1.0\n N N15 1 0.59 0.13 0.23 1.0\n N N16 1 0.59 0.63 0.27 1.0\n N N17 1 0.09 0.37 0.23 1.0\n N N18 1 0.99 0.03 0.09 1.0\n N N19 1 0.49 0.97 0.41 1.0\n N N20 1 0.49 0.53 0.91 1.0\n N N21 1 0.99 0.47 0.59 1.0\n N N22 1 0.59 0.87 0.77 1.0\n N N23 1 0.09 0.13 0.73 1.0\n N N24 1 0.09 0.63 0.77 1.0\n N N25 1 0.59 0.37 0.73 1.0\n N N26 1 0.49 0.03 0.59 1.0\n N N27 1 0.99 0.97 0.91 1.0\n", "composition": "C4N16Si8", "crystal_llm_rep": "4.9 5.5 14.0\n90 90 90\nSi\n0.94 0.60 0.30\nSi\n0.44 0.40 0.20\nSi\n0.44 0.90 0.30\nSi\n0.94 0.10 0.20\nSi\n0.44 0.60 0.80\nSi\n0.94 0.40 0.70\nSi\n0.94 0.90 0.80\nSi\n0.44 0.10 0.70\nC\n0.98 0.50 0.50\nC\n0.98 0.00 0.00\nC\n0.48 0.50 0.00\nC\n0.48 0.00 0.50\nN\n0.99 0.53 0.41\nN\n0.49 0.47 0.09\nN\n0.09 0.87 0.27\nN\n0.59 0.13 0.23\nN\n0.59 0.63 0.27\nN\n0.09 0.37 0.23\nN\n0.99 0.03 0.09\nN\n0.49 0.97 0.41\nN\n0.49 0.53 0.91\nN\n0.99 0.47 0.59\nN\n0.59 0.87 0.77\nN\n0.09 0.13 0.73\nN\n0.09 0.63 0.77\nN\n0.59 0.37 0.73\nN\n0.49 0.03 0.59\nN\n0.99 0.97 0.91", "composition_energy": 2.6070291262135914, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04084", "zmatrix": "Ca\nCa 1 5.4\nSi 2 3.4 1 36\nSi 2 3.4 3 94 1 142\nNi 3 2.3 1 57 2 38\nNi 3 2.3 5 63 2 -65\nNi 1 3.1 6 83 3 -118\nNi 4 2.3 2 62 5 -64", "atoms_params": {}, "local_env": "P6_3/mmc\nSi (2a) [Ni]12[Ni]3[Si]4562[Ni]1[Ni]5[Ni]6[Ni]34\nCa (2c) [Ni]12[Si]3[Ni]4562[Si]1[Ni]5[Si]6[Ni]34.[Ni]12[Si]3[Ni]4562[Si]1[Ni]5[Si]6[Ni]34.[Ca]\nNi (4f) [Ca][Ni]123[Ca][Ni]45([Si]1[Ni]1634[Si]2[Ni@@]1([Si]56)[Ca])[Ca]", "cif_p1": "data_CaSiNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 9.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSiNi2\n_chemical_formula_sum 'Ca2 Si2 Ni4'\n_cell_volume 135.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.67 0.33 0.75 1.0\n Ca Ca3 1 0.33 0.67 0.25 1.0\n Si Si0 1 0.0 0.0 0.5 1.0\n Si Si1 1 0.0 0.0 0.0 1.0\n Ni Ni4 1 0.67 0.33 0.46 1.0\n Ni Ni5 1 0.33 0.67 0.54 1.0\n Ni Ni6 1 0.33 0.67 0.96 1.0\n Ni Ni7 1 0.67 0.33 0.04 1.0\n", "composition": "Ca2Ni4Si2", "crystal_llm_rep": "4.0 4.0 9.8\n90 90 119\nCa\n0.67 0.33 0.75\nCa\n0.33 0.67 0.25\nSi\n0.00 0.00 0.50\nSi\n0.00 0.00 0.00\nNi\n0.67 0.33 0.46\nNi\n0.33 0.67 0.54\nNi\n0.33 0.67 0.96\nNi\n0.67 0.33 0.04", "composition_energy": 0.8067572815533981, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04096", "zmatrix": "As\nAs 1 3.7\nAs 1 3.7 2 103\nAs 1 3.7 2 103 3 107\nPd 3 2.5 1 73 4 -13\nPd 2 2.5 1 73 3 -13\nPd 4 2.5 1 73 2 -13\nPd 1 4.0 2 115 3 -126\nS 6 2.5 3 57 2 -62\nS 7 2.5 2 57 1 -77\nS 5 2.5 4 57 1 -77\nS 1 2.3 5 40 7 37", "atoms_params": {}, "local_env": "P2_13\nS (4a) [As]S([Pd])([Pd])[Pd]\nAs (4a) [S][As]([Pd])[Pd].[Pd]\nPd (4a) [S][Pd]([As])([As])([As])([S])[S]", "cif_p1": "data_AsPdS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.03\n_cell_length_b 6.03\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPdS\n_chemical_formula_sum 'As4 Pd4 S4'\n_cell_volume 219.64\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As4 1 0.61 0.61 0.61 1.0\n As As5 1 0.89 0.39 0.11 1.0\n As As6 1 0.11 0.89 0.39 1.0\n As As7 1 0.39 0.11 0.89 1.0\n Pd Pd8 1 0.0 0.5 0.5 1.0\n Pd Pd9 1 0.5 0.5 0.0 1.0\n Pd Pd10 1 0.5 0.0 0.5 1.0\n Pd Pd11 1 1.0 1.0 1.0 1.0\n S S0 1 0.61 0.89 0.11 1.0\n S S1 1 0.89 0.11 0.61 1.0\n S S2 1 0.11 0.61 0.89 1.0\n S S3 1 0.39 0.39 0.39 1.0\n", "composition": "As4Pd4S4", "crystal_llm_rep": "6.0 6.0 6.0\n90 90 90\nAs\n0.61 0.61 0.61\nAs\n0.89 0.39 0.11\nAs\n0.11 0.89 0.39\nAs\n0.39 0.11 0.89\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00\nPd\n0.50 0.00 0.50\nPd\n1.00 1.00 1.00\nS\n0.61 0.89 0.11\nS\n0.89 0.11 0.61\nS\n0.11 0.61 0.89\nS\n0.39 0.39 0.39", "composition_energy": 2.524, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-04106", "zmatrix": "Hf\nHf 1 5.3\nHf 1 3.2 2 35\nHf 1 3.3 3 110 2 180\nAl 3 3.1 2 58 1 -29\nAl 3 3.1 1 98 4 0\nAl 6 2.6 1 35 4 -60\nAl 5 2.6 2 65 3 -74\nAl 7 2.7 4 64 6 -113\nAl 5 2.7 7 30 3 -128\nAl 6 2.6 7 60 1 -36\nAl 5 2.6 8 60 1 -75", "atoms_params": {}, "local_env": "P6_3/mmc\nAl (2a) [Hf]1234[Hf]567[Al]89%102[Hf]2%111[Al]1%12%133[Al]3%1445[Hf]456[Al]6%1578[Al]789%11[Hf]921[Al]%13%144([Al]%10%12367)[Hf]5%1589\nHf (4f) [Hf]12345[Al]6789[Al]%10%11%123[Al]3%1356[Hf]56%149[Al]9%15%162[Al]2%17%184[Hf]4%19%209[Al]9%21%221[Al]75([Hf]18%109[Al]54%21[Al]4%111[Hf]%12%13%17([Al]3%14%162)[Al]%18%2054)[Al]6%15%19%22\nAl (6h) [Al]12345[Al]6789[Al]%10%11%122[Al]2%13%141[Al]136%10[Hf]367[Al]7%10%155[Al]5%16%174[Hf]8%11([Hf]9375)[Hf]%12%13%16[Hf]%14%15%17[Hf]216%10", "cif_p1": "data_HfAl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 8.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAl2\n_chemical_formula_sum 'Hf4 Al8'\n_cell_volume 208.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf8 1 0.33 0.67 0.44 1.0\n Hf Hf9 1 0.67 0.33 0.94 1.0\n Hf Hf10 1 0.67 0.33 0.56 1.0\n Hf Hf11 1 0.33 0.67 0.06 1.0\n Al Al0 1 0.17 0.34 0.75 1.0\n Al Al1 1 0.83 0.17 0.25 1.0\n Al Al2 1 0.34 0.17 0.25 1.0\n Al Al3 1 0.66 0.83 0.75 1.0\n Al Al4 1 0.0 0.0 0.0 1.0\n Al Al5 1 0.0 0.0 0.5 1.0\n Al Al6 1 0.83 0.66 0.25 1.0\n Al Al7 1 0.17 0.83 0.75 1.0\n", "composition": "Al8Hf4", "crystal_llm_rep": "5.2 5.2 8.7\n90 90 119\nHf\n0.33 0.67 0.44\nHf\n0.67 0.33 0.94\nHf\n0.67 0.33 0.56\nHf\n0.33 0.67 0.06\nAl\n0.17 0.34 0.75\nAl\n0.83 0.17 0.25\nAl\n0.34 0.17 0.25\nAl\n0.66 0.83 0.75\nAl\n0.00 0.00 0.00\nAl\n0.00 0.00 0.50\nAl\n0.83 0.66 0.25\nAl\n0.17 0.83 0.75", "composition_energy": 4.327999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04119", "zmatrix": "Ba\nAl 1 3.6\nAl 2 3.2 1 64\nAl 2 2.7 3 54 1 -103\nAl 3 2.7 2 54 1 -77", "atoms_params": {}, "local_env": "I4/mmm\nBa (1a) [Al]1[Al]2[Al][Al@]34[Ba][Al@@]56[Al]1[Al][Al]([Al]3)[Al]([Al]6)[Al][Al]4[Al][Al]2[Al]5\nAl (2d) [Al]1[Al]234[Al][Al]567[Al]84[Al]1([Al][Al]8([Ba]2)([Ba]3)[Al]7)([Ba]5)[Ba]6\nAl (2e) [Al][Al]123([Al])[Al][Ba][Al]43([Ba]1)[Ba][Al]2[Ba]4", "cif_p1": "data_BaAl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 6.53\n_cell_angle_alpha 110.5\n_cell_angle_beta 110.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAl4\n_chemical_formula_sum 'Ba1 Al4'\n_cell_volume 118.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.75 0.25 0.5 1.0\n Al Al1 1 0.25 0.75 0.5 1.0\n Al Al2 1 0.38 0.38 0.76 1.0\n Al Al3 1 0.62 0.62 0.24 1.0\n", "composition": "Al4Ba", "crystal_llm_rep": "4.6 4.6 6.5\n110 110 90\nBa\n0.00 0.00 0.00\nAl\n0.75 0.25 0.50\nAl\n0.25 0.75 0.50\nAl\n0.38 0.38 0.76\nAl\n0.62 0.62 0.24", "composition_energy": 2.384, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04124", "zmatrix": "Al\nRe 1 3.2\nRe 2 2.6 1 54", "atoms_params": {}, "local_env": "I4/mmm\nAl (1a) [Al]123[Re]456[Re]7891[Re]1%10%112[Re]2%1234[Al]3491[Re]19%136[Al]57[Re]5831[Re]13%11[Al]%102[Re]%12491[Al]%1353\nRe (2e) [Al]1[Re@@]23[Al][Re@]45[Re]673[Re]382[Re@@]21[Al]1[Re]9%1068[Re]632[Re]479[Re@]16[Al]5%10", "cif_p1": "data_AlRe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 5.28\n_cell_angle_alpha 106.54\n_cell_angle_beta 106.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlRe2\n_chemical_formula_sum 'Al1 Re2'\n_cell_volume 43.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.33 0.33 0.66 1.0\n Re Re2 1 0.67 0.67 0.34 1.0\n", "composition": "AlRe2", "crystal_llm_rep": "3.0 3.0 5.3\n106 106 90\nAl\n0.00 0.00 0.00\nRe\n0.33 0.33 0.66\nRe\n0.67 0.67 0.34", "composition_energy": 0.637, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04127", "zmatrix": "Ce\nFe 1 3.2\nFe 2 2.7 1 65\nP 2 2.2 3 52 1 -79\nP 3 2.2 2 52 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nCe (1a) [P]1[Fe@]23[Fe@@]41P1[Fe@]54[Fe@]43P2[Ce]231(P54)P1[Fe@]45[Fe@@]61P3[Fe@@]16P2[Fe@]41[P]5\nFe (2d) [Fe]1P2[Fe]3[Fe]4562P1[Fe]4P6[Fe]P35\nP (2e) [Fe]1[Fe][Fe]([Fe]1)P123[Ce][P]([Ce]1)([Ce]2)[Ce]3", "cif_p1": "data_Ce(FeP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 5.76\n_cell_angle_alpha 109.36\n_cell_angle_beta 109.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce(FeP)2\n_chemical_formula_sum 'Ce1 Fe2 P2'\n_cell_volume 74.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n P P0 1 0.64 0.64 0.28 1.0\n P P1 1 0.36 0.36 0.72 1.0\n", "composition": "CeFe2P2", "crystal_llm_rep": "3.8 3.8 5.8\n109 109 90\nCe\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nP\n0.64 0.64 0.28\nP\n0.36 0.36 0.72", "composition_energy": 0.649, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04129", "zmatrix": "Hf\nHf 1 3.2\nGa 1 2.9 2 123\nGa 1 2.9 2 57 3 -60\nCu 4 2.4 1 65 2 73\nCu 3 2.4 1 65 4 -61", "atoms_params": {}, "local_env": "P6_3/mmc\nHf (2a) [Ga]12[Cu]3[Ga]4[Hf]563[Cu]1[Ga]5[Cu@@]46[Hf@@]12[Cu@]23[Ga]4[Hf]5673[Cu@@]1([Ga]25)[Ga]6[Cu]47\nCu (2c) [Ga]12[Hf]3[Ga]4[Hf@]53[Cu]3674[Hf]1[Hf]3[Ga]5[Hf@@]13[Hf@@]2([Ga]61)[Ga]73\nGa (2d) [Cu]12[Hf@]34[Cu]567[Hf@]82[Cu]29%10[Hf@]%111[Cu]13([Hf@]45[Cu]([Hf@@]2%111)[Hf@@]689)[Ga]7%10", "cif_p1": "data_HfGaCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGaCu\n_chemical_formula_sum 'Hf2 Ga2 Cu2'\n_cell_volume 97.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.5 1.0\n Hf Hf1 1 0.0 0.0 0.0 1.0\n Ga Ga2 1 0.33 0.67 0.75 1.0\n Ga Ga3 1 0.67 0.33 0.25 1.0\n Cu Cu4 1 0.33 0.67 0.25 1.0\n Cu Cu5 1 0.67 0.33 0.75 1.0\n", "composition": "Cu2Ga2Hf2", "crystal_llm_rep": "4.2 4.2 6.3\n90 90 120\nHf\n0.00 0.00 0.50\nHf\n0.00 0.00 0.00\nGa\n0.33 0.67 0.75\nGa\n0.67 0.33 0.25\nCu\n0.33 0.67 0.25\nCu\n0.67 0.33 0.75", "composition_energy": 0.984, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04147", "zmatrix": "Ba\nHf 1 3.6\nO 2 2.1 1 126\nO 2 2.1 1 54 3 -60\nO 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "P1\nO (1a) [Hf]O[Hf]\nO (1a) [Hf]O[Hf]\nO (1a) [Hf]O[Hf]\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nHf (1a) [O][Hf]([O])([O])([O])([O])[O]", "cif_p1": "data_BaHfO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHfO3\n_chemical_formula_sum 'Ba1 Hf1 O3'\n_cell_volume 74.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.99 1.0 1.0 1.0\n Hf Hf1 1 0.49 0.5 0.5 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.99 0.5 0.5 1.0\n O O4 1 0.49 0.5 1.0 1.0\n", "composition": "BaHfO3", "crystal_llm_rep": "4.2 4.2 4.2\n89 90 90\nBa\n0.99 1.00 1.00\nHf\n0.49 0.50 0.50\nO\n0.49 0.00 0.50\nO\n0.99 0.50 0.50\nO\n0.49 0.50 1.00", "composition_energy": 0.6160000000000001, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04156", "zmatrix": "Ti\nTi 1 3.4\nGe 2 2.7 1 56\nGe 2 2.7 3 67 1 -65\nGe 1 2.7 2 56 4 -98\nGe 1 2.7 5 67 2 65", "atoms_params": {}, "local_env": "Fddd\nTi (2b) [Ge][Ge][Ti]([Ge][Ge])([Ge][Ge])([Ge][Ge])([Ge])[Ge]\nGe (4f) [Ge]1[Ti@]23[Ge]4[Ti]567[Ti@@]81[Ge]1[Ti]93([Ge]2[Ti@@]79[Ge]58)[Ge@]461", "cif_p1": "data_TiGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.11\n_cell_angle_alpha 104.59\n_cell_angle_beta 104.59\n_cell_angle_gamma 119.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGe2\n_chemical_formula_sum 'Ti2 Ge4'\n_cell_volume 97.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.62 0.88 0.75 1.0\n Ti Ti1 1 0.38 0.12 0.25 1.0\n Ge Ge2 1 0.96 0.54 0.75 1.0\n Ge Ge3 1 0.29 0.21 0.75 1.0\n Ge Ge4 1 0.04 0.46 0.25 1.0\n Ge Ge5 1 0.71 0.79 0.25 1.0\n", "composition": "Ge4Ti2", "crystal_llm_rep": "5.0 5.0 5.1\n104 104 119\nTi\n0.62 0.88 0.75\nTi\n0.38 0.12 0.25\nGe\n0.96 0.54 0.75\nGe\n0.29 0.21 0.75\nGe\n0.04 0.46 0.25\nGe\n0.71 0.79 0.25", "composition_energy": 1.55, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04159", "zmatrix": "Yb\nYb 1 5.6\nAl 2 3.1 1 71\nAl 1 3.1 2 71 3 -180\nAl 4 2.8 1 64 2 23\nAl 3 2.8 5 37 2 106\nNi 6 2.5 4 27 5 129\nNi 5 2.5 3 27 6 -129", "atoms_params": {}, "local_env": "Cmcm\nYb (2c) [Al]1[Al][Ni]21([Al][Al]2)[Yb]1234[Al]5[Al]6782[Al]291([Ni]36([Al]2)[Al]8)[Ni]457[Al]9\nNi (2c) [Yb]123[Al]456[Al]783[Yb]395[Al]5%104[Al]4%111[Al]1%122[Ni]6754[Al]89%12[Yb]3%10%111\nAl (4f) [Yb]1234[Yb]567[Ni]893[Al]3%101[Al]1%11%129[Al]968[Yb]68%10[Ni]%1031[Yb]132[Al]45[Yb]271[Al]%116%103[Ni]%12982", "cif_p1": "data_YbAl2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 5.32\n_cell_length_c 7.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 112.69\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbAl2Ni\n_chemical_formula_sum 'Yb2 Al4 Ni2'\n_cell_volume 143.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb6 1 0.55 0.11 0.25 1.0\n Yb Yb7 1 0.45 0.89 0.75 1.0\n Al Al0 1 0.16 0.33 0.94 1.0\n Al Al1 1 0.84 0.67 0.06 1.0\n Al Al2 1 0.84 0.67 0.44 1.0\n Al Al3 1 0.16 0.33 0.56 1.0\n Ni Ni4 1 0.28 0.56 0.25 1.0\n Ni Ni5 1 0.72 0.44 0.75 1.0\n", "composition": "Al4Ni2Yb2", "crystal_llm_rep": "4.1 5.3 7.1\n90 90 112\nYb\n0.55 0.11 0.25\nYb\n0.45 0.89 0.75\nAl\n0.16 0.33 0.94\nAl\n0.84 0.67 0.06\nAl\n0.84 0.67 0.44\nAl\n0.16 0.33 0.56\nNi\n0.28 0.56 0.25\nNi\n0.72 0.44 0.75", "composition_energy": 2.5060000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04165", "zmatrix": "Nd\nNd 1 3.9\nPd 2 3.6 1 67\nPd 2 3.6 3 97 1 -92\nPd 4 3.0 3 34 1 -56\nPd 3 3.0 2 65 1 -79\nO 6 2.0 1 29 3 -112\nO 5 2.0 1 41 4 -74\nO 4 2.0 5 98 8 -53\nO 5 2.0 3 36 2 -44\nO 4 2.0 2 44 9 17\nO 6 2.0 2 41 7 -99\nO 1 2.4 2 39 12 68\nO 7 3.0 6 72 12 -100", "atoms_params": {}, "local_env": "I4_1/a\nNd (2a) [O][Nd]([O])([O])([O])([O])[O].[O].[O]\nPd (4d) [O][Pd]([O])([O])[O]\nO (8f) [Pd]O[Pd].[Nd][Nd]", "cif_p1": "data_Nd(PdO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 6.64\n_cell_angle_alpha 116.59\n_cell_angle_beta 116.59\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(PdO2)2\n_chemical_formula_sum 'Nd2 Pd4 O8'\n_cell_volume 181.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd12 1 0.88 0.62 0.75 1.0\n Nd Nd13 1 0.12 0.38 0.25 1.0\n Pd Pd8 1 0.5 0.0 0.0 1.0\n Pd Pd9 1 0.0 0.0 0.5 1.0\n Pd Pd10 1 0.5 0.0 0.5 1.0\n Pd Pd11 1 0.5 0.5 0.0 1.0\n O O0 1 0.83 0.63 0.35 1.0\n O O1 1 0.73 0.33 0.85 1.0\n O O2 1 0.13 0.02 0.85 1.0\n O O3 1 0.52 0.23 0.35 1.0\n O O4 1 0.17 0.37 0.65 1.0\n O O5 1 0.27 0.67 0.15 1.0\n O O6 1 0.48 0.77 0.65 1.0\n O O7 1 0.87 0.98 0.15 1.0\n", "composition": "Nd2O8Pd4", "crystal_llm_rep": "5.9 5.9 6.6\n116 116 90\nNd\n0.88 0.62 0.75\nNd\n0.12 0.38 0.25\nPd\n0.50 0.00 0.00\nPd\n0.00 0.00 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00\nO\n0.83 0.63 0.35\nO\n0.73 0.33 0.85\nO\n0.13 0.02 0.85\nO\n0.52 0.23 0.35\nO\n0.17 0.37 0.65\nO\n0.27 0.67 0.15\nO\n0.48 0.77 0.65\nO\n0.87 0.98 0.15", "composition_energy": 0.6920000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04176", "zmatrix": "Th\nB 1 3.2\nB 2 3.2 1 60\nIr 2 2.3 1 70 3 130\nIr 3 2.3 1 70 2 -130\nIr 3 2.3 2 46 4 40", "atoms_params": {}, "local_env": "P6/mmm\nTh (1a) [Ir]1234[Ir]567[B]83[Ir]39%10[B]%112[Ir]2%121[Th]1%1345[Ir]456[B]67[Ir]789[Ir]896[B]65[Ir]5%134[Ir]421[B]1%12[Ir]23%11[Ir]3%111[B]54[Ir]96%11[Th]%107823.[Th]\nB (2c) [Ir]1[Ir][Ir]1[B]12[Ir]3[Ir]1[Ir]23\nIr (3g) [Ir]12B3[Ir]42B1[Ir]1234B3[Ir]42B1[Ir]34", "cif_p1": "data_ThB2Ir3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 3.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThB2Ir3\n_chemical_formula_sum 'Th1 B2 Ir3'\n_cell_volume 84.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th5 1 0.0 0.0 0.0 1.0\n B B0 1 0.67 0.33 0.0 1.0\n B B1 1 0.33 0.67 0.0 1.0\n Ir Ir2 1 0.5 0.0 0.5 1.0\n Ir Ir3 1 0.0 0.5 0.5 1.0\n Ir Ir4 1 0.5 0.5 0.5 1.0\n", "composition": "B2Ir3Th", "crystal_llm_rep": "5.5 5.5 3.2\n90 90 119\nTh\n0.00 0.00 0.00\nB\n0.67 0.33 0.00\nB\n0.33 0.67 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.50", "composition_energy": 0.605, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-04177", "zmatrix": "Y\nFe 1 3.0\nFe 2 2.6 1 64\nB 2 2.0 3 50 1 -85\nB 3 2.0 2 50 4 180", "atoms_params": {}, "local_env": "I4/mmm\nY (1a) [B]1[Fe]2345[Fe]6781[Y]19%104[Fe]4%11%12([Y]3)[Fe]3%131([Fe]19([Fe]%104([Y]7)([B]%12)[B]1)([Y][Fe]18([Fe]5([B]2)([B]1)[Y]3)[B]6)[B]%13)[B]%11\nFe (2d) [B][Fe]([B])([B])[B]\nB (2e) [Fe]12[Fe]3[B]42[Fe]1[Fe]34", "cif_p1": "data_Y(FeB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 5.36\n_cell_angle_alpha 109.76\n_cell_angle_beta 109.76\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(FeB)2\n_chemical_formula_sum 'Y1 Fe2 B2'\n_cell_volume 61.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n B B0 1 0.66 0.66 0.32 1.0\n B B1 1 0.34 0.34 0.68 1.0\n", "composition": "B2Fe2Y", "crystal_llm_rep": "3.6 3.6 5.4\n109 109 89\nY\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nB\n0.66 0.66 0.32\nB\n0.34 0.34 0.68", "composition_energy": 0.45799999999999996, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04178", "zmatrix": "Zr\nZr 1 6.4\nZr 1 3.4 2 29\nZr 3 3.4 2 57 1 0\nSi 3 2.7 1 54 4 -120\nSi 4 2.7 2 54 3 120\nSi 1 2.7 4 47 3 67\nSi 2 2.7 3 47 4 -67", "atoms_params": {}, "local_env": "Pnma\nZr (4c) [Si]1[Si][Zr]234([Si]1)[Si]1[Zr]5[Si]3[Si]4[Si]2[Zr]15\nSi (4c) [Zr]123[Zr]4567[Zr]89%101[Zr]1%11%122[Zr]2%1334[Zr]345[Si]568[Si]7912[Si]%12%134[Zr]%10%1135", "cif_p1": "data_ZrSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 5.33\n_cell_length_c 7.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSi\n_chemical_formula_sum 'Zr4 Si4'\n_cell_volume 142.69\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.25 0.12 0.18 1.0\n Zr Zr5 1 0.75 0.88 0.82 1.0\n Zr Zr6 1 0.75 0.62 0.32 1.0\n Zr Zr7 1 0.25 0.38 0.68 1.0\n Si Si0 1 0.25 0.64 0.04 1.0\n Si Si1 1 0.75 0.36 0.96 1.0\n Si Si2 1 0.75 0.14 0.46 1.0\n Si Si3 1 0.25 0.86 0.54 1.0\n", "composition": "Si4Zr4", "crystal_llm_rep": "3.8 5.3 7.0\n90 90 90\nZr\n0.25 0.12 0.18\nZr\n0.75 0.88 0.82\nZr\n0.75 0.62 0.32\nZr\n0.25 0.38 0.68\nSi\n0.25 0.64 0.04\nSi\n0.75 0.36 0.96\nSi\n0.75 0.14 0.46\nSi\n0.25 0.86 0.54", "composition_energy": 0.8175145631067962, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04181", "zmatrix": "Cs\nAu 1 3.8", "atoms_params": {}, "local_env": "Pm-3m\nCs (1a) [Cs][Au].[Cs][Au].[Cs][Au].[Cs][Au].[Cs][Au].[Cs][Au].[Cs][Au].[Au]\nAu (1b) [Cs][Au][Cs].[Cs][Au][Cs].[Cs][Au][Cs].[Cs][Au].[Cs][Au].[Au].[Au]", "cif_p1": "data_CsAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAu\n_chemical_formula_sum 'Cs1 Au1'\n_cell_volume 84.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n", "composition": "AuCs", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.00 0.00 0.00\nAu\n0.50 0.50 0.50", "composition_energy": 0.08399999999999999, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04185", "zmatrix": "Ac\nAc 1 4.0\nO 2 2.5 1 37\nO 1 2.5 2 37 3 180\nO 2 2.8 3 76 4 -132", "atoms_params": {}, "local_env": "P-3m1\nO (1a) O1[Ac@]23O[Ac]456[Ac@@]72O[Ac@]25[Ac@@]1([Ac]3(O7)(O2)O6)O4\nO (2d) [Ac]O[Ac]1O[Ac]O[Ac]O1\nAc (2d) [O][Ac]([O])([O])([O])([O])[O].[O]", "cif_p1": "data_Ac2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ac2O3\n_chemical_formula_sum 'Ac2 O3'\n_cell_volume 92.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac3 1 0.67 0.33 0.75 1.0\n Ac Ac4 1 0.33 0.67 0.25 1.0\n O O0 1 0.67 0.33 0.36 1.0\n O O1 1 0.33 0.67 0.64 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", "composition": "Ac2O3", "crystal_llm_rep": "4.1 4.1 6.4\n90 90 119\nAc\n0.67 0.33 0.75\nAc\n0.33 0.67 0.25\nO\n0.67 0.33 0.36\nO\n0.33 0.67 0.64\nO\n0.00 0.00 0.00", "composition_energy": 0.246, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04194", "zmatrix": "Ho\nHo 1 4.0\nHo 2 4.0 1 84\nIn 2 3.2 1 54 3 49\nIn 1 3.2 4 98 2 96\nIn 3 3.2 4 98 2 -96\nRh 5 2.8 4 30 2 38\nRh 4 2.8 1 59 3 39\nRh 6 2.8 4 30 2 -38", "atoms_params": {}, "local_env": "P-62m\nRh (1b) [In]12[Ho]34[In]5[Ho]61[In]1[Rh]7825[In]3[Ho]1([In]47)[In]68\nRh (2c) [In]12[Ho@@]34[Ho@@]51[Ho]167[Rh]89%102[Ho]24([Ho@]31[In]7%10)[Ho]568[In]92\nIn (3f) [In]12[Rh]345[In]6[Rh]781[In]3[Ho]134[Rh]492[Ho@@]71[Ho]124[Ho@@]48[Ho]756[Ho]391[Rh@@]247\nHo (3g) [In]1[Rh]2[In][Rh]345[Ho]672([Rh]1[In]3)[Rh]([In]7[Rh]6[In]4)[In]5", "cif_p1": "data_HoInRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoInRh\n_chemical_formula_sum 'Ho3 In3 Rh3'\n_cell_volume 192.15\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho6 1 0.0 0.41 0.5 1.0\n Ho Ho7 1 0.59 0.59 0.5 1.0\n Ho Ho8 1 0.41 0.0 0.5 1.0\n In In3 1 0.26 0.26 0.0 1.0\n In In4 1 0.0 0.74 0.0 1.0\n In In5 1 0.74 0.0 0.0 1.0\n Rh Rh0 1 0.33 0.67 0.0 1.0\n Rh Rh1 1 0.0 0.0 0.5 1.0\n Rh Rh2 1 0.67 0.33 0.0 1.0\n", "composition": "Ho3In3Rh3", "crystal_llm_rep": "7.5 7.5 3.9\n90 90 119\nHo\n0.00 0.41 0.50\nHo\n0.59 0.59 0.50\nHo\n0.41 0.00 0.50\nIn\n0.26 0.26 0.00\nIn\n0.00 0.74 0.00\nIn\n0.74 0.00 0.00\nRh\n0.33 0.67 0.00\nRh\n0.00 0.00 0.50\nRh\n0.67 0.33 0.00", "composition_energy": 1.9769999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04196", "zmatrix": "Ca\nAl 1 7.7\nAl 2 3.2 1 32\nAl 3 2.7 2 65 1 -42\nAl 2 2.7 4 65 3 78\nAl 5 2.8 4 56 3 72\nAl 4 2.8 5 56 2 72\nAl 3 2.8 2 56 5 72\nAl 2 2.8 7 101 8 111\nCu 6 2.6 8 32 5 117\nCu 6 2.6 4 60 1 35\nCu 11 2.6 6 60 7 31\nCu 10 2.6 6 60 3 71", "atoms_params": {}, "local_env": "I4/mmm\nCa (1a) [Al]1234[Al]567[Cu]893[Al]3%10%114[Cu]4%122[Al]2%131[Al]1%145[Cu]5%156[Al]6%1678[Cu]79%10[Al]89%11[Cu]%103%12[Al]3%114%13[Cu]421[Al]12%145[Cu]5%156[Al]%1678[Al]625[Cu]341[Al]9%10%116.[Ca]\nCu (4f) [Ca]1[Al@]23[Cu]456[Al@@]71[Al]189[Al]%10%113[Cu]3%1261[Al]124[Al]573[Al@@]29[Cu]8%11%12[Al@@]%101[Ca]2\nAl (4i) [Ca]1[Al]234[Al@]56[Al@]72[Cu]283[Cu]39%10[Al]%11%12%131[Al@@]13[Al@]3%11[Cu]%11%14%12[Cu]%1245[Al]29%13%11[Al]([Al]63%14%12)[Al]78%101\nAl (4j) [Ca]1[Al]2[Cu]345[Al]6789[Al@]%101[Cu]126[Cu]27%10[Al]1[Al]3[Cu]159[Al@]48[Ca][Al]21", "cif_p1": "data_Ca(Al2Cu)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 6.77\n_cell_length_c 6.77\n_cell_angle_alpha 81.77\n_cell_angle_beta 67.78\n_cell_angle_gamma 67.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(Al2Cu)4\n_chemical_formula_sum 'Ca1 Al8 Cu4'\n_cell_volume 201.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca8 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.35 0.65 0.65 1.0\n Al Al1 1 0.0 0.35 0.65 1.0\n Al Al2 1 0.0 0.65 0.35 1.0\n Al Al3 1 0.65 0.35 0.35 1.0\n Al Al4 1 0.28 0.22 0.22 1.0\n Al Al5 1 0.5 0.78 0.22 1.0\n Al Al6 1 0.5 0.22 0.78 1.0\n Al Al7 1 0.72 0.78 0.78 1.0\n Cu Cu9 1 0.5 0.0 0.5 1.0\n Cu Cu10 1 0.0 0.5 0.0 1.0\n Cu Cu11 1 0.5 0.5 0.0 1.0\n Cu Cu12 1 0.0 0.0 0.5 1.0\n", "composition": "Al8CaCu4", "crystal_llm_rep": "5.1 6.8 6.8\n81 67 67\nCa\n0.00 0.00 0.00\nAl\n0.35 0.65 0.65\nAl\n0.00 0.35 0.65\nAl\n0.00 0.65 0.35\nAl\n0.65 0.35 0.35\nAl\n0.28 0.22 0.22\nAl\n0.50 0.78 0.22\nAl\n0.50 0.22 0.78\nAl\n0.72 0.78 0.78\nCu\n0.50 0.00 0.50\nCu\n0.00 0.50 0.00\nCu\n0.50 0.50 0.00\nCu\n0.00 0.00 0.50", "composition_energy": 4.297999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04206", "zmatrix": "Sr\nSr 1 3.9\nSr 1 6.1 2 71\nSr 1 3.9 2 60 3 79\nP 1 3.3 2 62 3 -34\nP 4 3.3 1 62 3 -34\nP 2 3.3 3 33 4 68\nP 1 3.3 2 53 4 64\nIr 7 2.3 4 58 2 92\nIr 5 2.3 2 58 1 92\nIr 7 2.3 5 31 6 -12\nIr 6 2.3 1 58 4 92", "atoms_params": {}, "local_env": "P2_13\nIr (4a) [P][Ir]([Sr])([P])[P]\nSr (4a) [Sr]1[Ir]2[Sr]P1[Ir]1[Sr]P([Sr]1)[Ir]1[Sr]P2[Sr]1.[P][Sr][Ir]\nP (4a) [Sr][P]([Ir])([Ir])[Ir]", "cif_p1": "data_SrPIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPIr\n_chemical_formula_sum 'Sr4 P4 Ir4'\n_cell_volume 260.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.62 0.38 0.88 1.0\n Sr Sr5 1 0.38 0.88 0.62 1.0\n Sr Sr6 1 0.12 0.12 0.12 1.0\n Sr Sr7 1 0.88 0.62 0.38 1.0\n P P0 1 0.16 0.34 0.66 1.0\n P P1 1 0.66 0.16 0.34 1.0\n P P2 1 0.34 0.66 0.16 1.0\n P P3 1 0.84 0.84 0.84 1.0\n Ir Ir8 1 0.59 0.91 0.09 1.0\n Ir Ir9 1 0.09 0.59 0.91 1.0\n Ir Ir10 1 0.41 0.41 0.41 1.0\n Ir Ir11 1 0.91 0.09 0.59 1.0\n", "composition": "Ir4P4Sr4", "crystal_llm_rep": "6.4 6.4 6.4\n90 90 90\nSr\n0.62 0.38 0.88\nSr\n0.38 0.88 0.62\nSr\n0.12 0.12 0.12\nSr\n0.88 0.62 0.38\nP\n0.16 0.34 0.66\nP\n0.66 0.16 0.34\nP\n0.34 0.66 0.16\nP\n0.84 0.84 0.84\nIr\n0.59 0.91 0.09\nIr\n0.09 0.59 0.91\nIr\n0.41 0.41 0.41\nIr\n0.91 0.09 0.59", "composition_energy": 2.4519999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04213", "zmatrix": "Li\nLi 1 2.9\nLi 1 2.8 2 92\nLi 2 4.2 1 136 3 -180\nFe 2 2.9 4 44 1 0\nFe 2 2.9 3 45 1 -180\nO 5 1.9 4 45 2 -178\nO 6 2.0 3 49 2 178\nO 5 1.9 4 45 2 2\nO 5 1.9 2 47 1 -3\nO 6 2.0 3 45 1 -7\nO 6 2.0 2 46 11 180", "atoms_params": {}, "local_env": "P1\nO (1a) [Fe]O[Fe].[Li][Li].[Li].[Li]\nO (1a) [Fe]O[Fe].[Li][Li].[Li].[Li]\nO (1a) [Li][Fe]O[Fe].[Li].[Li].[Li]\nO (1a) [Li][Fe]O[Fe].[Li][Li].[Li]\nO (1a) [Li][Fe]O[Fe].[Li][Li].[Li]\nO (1a) [Li][Fe]O[Fe][Li].[Li].[Li]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]", "cif_p1": "data_Li2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 6.57\n_cell_angle_alpha 50.19\n_cell_angle_beta 58.97\n_cell_angle_gamma 60.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeO3\n_chemical_formula_sum 'Li4 Fe2 O6'\n_cell_volume 107.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.98 0.5 0.0 1.0\n Li Li1 1 0.49 0.51 0.5 1.0\n Li Li2 1 0.66 0.17 0.0 1.0\n Li Li3 1 0.33 0.85 1.0 1.0\n Fe Fe4 1 0.83 0.84 0.5 1.0\n Fe Fe5 1 0.16 0.17 0.5 1.0\n O O6 1 0.76 0.99 0.73 1.0\n O O7 1 0.21 0.01 0.27 1.0\n O O8 1 0.43 0.7 0.73 1.0\n O O9 1 0.92 0.67 0.27 1.0\n O O10 1 0.58 0.29 0.28 1.0\n O O11 1 0.05 0.38 0.72 1.0\n", "composition": "Fe2Li4O6", "crystal_llm_rep": "5.1 5.1 6.6\n50 58 60\nLi\n0.98 0.50 0.00\nLi\n0.49 0.51 0.50\nLi\n0.66 0.17 0.00\nLi\n0.33 0.85 1.00\nFe\n0.83 0.84 0.50\nFe\n0.16 0.17 0.50\nO\n0.76 0.99 0.73\nO\n0.21 0.01 0.27\nO\n0.43 0.70 0.73\nO\n0.92 0.67 0.27\nO\n0.58 0.29 0.28\nO\n0.05 0.38 0.72", "composition_energy": 0.486, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-04223", "zmatrix": "Zn\nZn 1 6.9\nZn 2 4.7 1 68\nZn 3 2.6 2 73 1 -180\nZn 2 2.6 1 6 3 180\nZn 3 2.7 5 36 2 93\nZn 6 2.7 2 50 4 43\nZn 2 2.7 4 36 7 173\nZn 8 2.7 3 50 5 -43\nZn 6 2.6 2 49 7 87\nZn 7 2.6 3 49 6 87\nZn 8 2.6 3 49 9 -87\nZn 9 2.6 2 49 8 -87\nFe 1 2.5 5 33 13 -97", "atoms_params": {}, "local_env": "C2/m\nZn (1a) [Zn]12[Zn]3[Fe]4562[Zn]1[Zn@@]15[Zn@]34[Zn]2361[Zn@]14[Zn@]52[Fe]2631[Zn]4[Zn]6[Zn]52\nFe (1c) [Zn]1234[Zn]567[Zn]89%102[Zn]2%111[Zn]1%12%133[Zn]3%1445[Zn]456[Zn]6%1578[Zn]789%11[Zn]921[Zn]%13%144([Fe]%10%12367)[Zn]5%1589\nZn (2i) [Zn]1[Zn@]23[Zn]456[Zn]781[Fe]19%104[Zn]4%1157[Zn]573[Zn@@]32[Zn]269[Zn@@]53[Zn@]37[Zn]%10%112[Zn]814[Zn]3\nZn (2i) [Zn]1[Zn@]23[Zn]4[Zn]5[Zn]671[Zn]1835[Zn]2[Zn@@]8([Zn]6)[Zn]4[Zn]71\nZn (4j) [Zn]1[Zn@@]23[Zn]451[Zn]1673[Zn@]38[Zn@@]92[Zn@@]2%10[Zn]4[Zn@]45[Zn]56%10[Fe]1392[Zn]785[Zn]4\nZn (4j) [Zn]1[Zn][Zn]234[Zn]567[Zn@@]81[Zn@]19[Zn@@]%10%11[Zn]%12%1326[Fe]261%10[Zn@]3([Zn]19%122[Zn@@]58[Zn@]471)[Zn@]%11%136", "cif_p1": "data_Zn13Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 6.62\n_cell_length_c 6.62\n_cell_angle_alpha 70.63\n_cell_angle_beta 81.22\n_cell_angle_gamma 81.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn13Fe\n_chemical_formula_sum 'Zn13 Fe1'\n_cell_volume 205.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.0 0.0 0.0 1.0\n Zn Zn2 1 0.94 0.39 0.39 1.0\n Zn Zn3 1 0.06 0.61 0.61 1.0\n Zn Zn4 1 0.38 0.78 0.78 1.0\n Zn Zn5 1 0.62 0.22 0.22 1.0\n Zn Zn6 1 0.31 0.63 0.21 1.0\n Zn Zn7 1 0.69 0.79 0.37 1.0\n Zn Zn8 1 0.69 0.37 0.79 1.0\n Zn Zn9 1 0.31 0.21 0.63 1.0\n Zn Zn10 1 0.8 0.64 0.0 1.0\n Zn Zn11 1 0.2 1.0 0.36 1.0\n Zn Zn12 1 0.2 0.36 1.0 1.0\n Zn Zn13 1 0.8 0.0 0.64 1.0\n Fe Fe0 1 0.5 0.0 0.0 1.0\n", "composition": "FeZn13", "crystal_llm_rep": "5.1 6.6 6.6\n70 81 81\nZn\n0.00 0.00 0.00\nZn\n0.94 0.39 0.39\nZn\n0.06 0.61 0.61\nZn\n0.38 0.78 0.78\nZn\n0.62 0.22 0.22\nZn\n0.31 0.63 0.21\nZn\n0.69 0.79 0.37\nZn\n0.69 0.37 0.79\nZn\n0.31 0.21 0.63\nZn\n0.80 0.64 0.00\nZn\n0.20 1.00 0.36\nZn\n0.20 0.36 1.00\nZn\n0.80 0.00 0.64\nFe\n0.50 0.00 0.00", "composition_energy": 1.6250000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04234", "zmatrix": "V\nV 1 7.8\nAu 1 4.2 2 145\nAu 1 4.2 2 22 3 48\nS 1 2.3 4 26 3 0\nS 2 2.3 4 101 5 180\nS 1 2.3 3 26 5 0\nS 2 2.3 4 26 6 0", "atoms_params": {}, "local_env": "P6_3/mmc\nAu (2a) [S][Au][S].[Au].[Au].[Au].[Au].[Au].[Au]\nV (2c) [S][V]([S])([S])([S])([S])[S]\nS (4e) [Au]S12[V]3[V]1[V]23", "cif_p1": "data_VAuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 15.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAuS2\n_chemical_formula_sum 'V2 Au2 S4'\n_cell_volume 136.85\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V4 1 0.33 0.67 0.25 1.0\n V V5 1 0.67 0.33 0.75 1.0\n Au Au6 1 0.0 0.0 0.0 1.0\n Au Au7 1 0.0 0.0 0.5 1.0\n S S0 1 0.0 0.0 0.34 1.0\n S S1 1 0.0 0.0 0.84 1.0\n S S2 1 0.0 0.0 0.16 1.0\n S S3 1 0.0 0.0 0.66 1.0\n", "composition": "Au2S4V2", "crystal_llm_rep": "3.2 3.2 15.2\n90 90 120\nV\n0.33 0.67 0.25\nV\n0.67 0.33 0.75\nAu\n0.00 0.00 0.00\nAu\n0.00 0.00 0.50\nS\n0.00 0.00 0.34\nS\n0.00 0.00 0.84\nS\n0.00 0.00 0.16\nS\n0.00 0.00 0.66", "composition_energy": 1.206, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-04246", "zmatrix": "Mg\nMg 1 5.2\nMg 2 3.2 1 144\nMg 1 3.2 2 36 3 0\nZn 1 3.1 4 100 2 60\nZn 2 3.1 4 59 5 -57\nZn 6 2.6 4 64 3 34\nZn 2 3.0 5 53 6 148\nZn 8 2.6 5 30 6 -23\nZn 7 2.6 4 65 3 41\nZn 10 2.6 7 60 4 74\nZn 9 2.6 8 60 2 74", "atoms_params": {}, "local_env": "P6_3/mmc\nZn (2a) [Mg]1[Zn@]23[Zn]456[Zn]7892[Zn]2%1034[Zn]31([Mg]5)([Mg]6)[Zn]2([Zn@@]%103[Mg]7)([Mg]8)[Mg]9\nMg (4f) [Mg]1[Zn@@]23[Zn@]41[Zn]3[Zn]1[Zn]356[Zn]7([Zn]2[Zn@@]27[Zn@@]7([Zn]4[Zn@@]47[Zn@]16[Mg]4)[Mg]2)([Mg]3)[Mg]5\nZn (6h) [Mg]1[Zn]2345[Mg][Zn]6781[Zn]19%105[Zn]2[Zn]249([Zn]31)[Mg][Zn]8%10([Mg]6)([Mg]7)[Mg]2", "cif_p1": "data_MgZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 8.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgZn2\n_chemical_formula_sum 'Mg4 Zn8'\n_cell_volume 201.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 0.06 1.0\n Mg Mg1 1 0.67 0.33 0.56 1.0\n Mg Mg2 1 0.67 0.33 0.94 1.0\n Mg Mg3 1 0.33 0.67 0.44 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n Zn Zn5 1 0.0 0.0 0.5 1.0\n Zn Zn6 1 0.17 0.34 0.75 1.0\n Zn Zn7 1 0.83 0.17 0.25 1.0\n Zn Zn8 1 0.34 0.17 0.25 1.0\n Zn Zn9 1 0.66 0.83 0.75 1.0\n Zn Zn10 1 0.17 0.83 0.75 1.0\n Zn Zn11 1 0.83 0.66 0.25 1.0\n", "composition": "Mg4Zn8", "crystal_llm_rep": "5.3 5.3 8.4\n90 90 119\nMg\n0.33 0.67 0.06\nMg\n0.67 0.33 0.56\nMg\n0.67 0.33 0.94\nMg\n0.33 0.67 0.44\nZn\n0.00 0.00 0.00\nZn\n0.00 0.00 0.50\nZn\n0.17 0.34 0.75\nZn\n0.83 0.17 0.25\nZn\n0.34 0.17 0.25\nZn\n0.66 0.83 0.75\nZn\n0.17 0.83 0.75\nZn\n0.83 0.66 0.25", "composition_energy": 1.4360000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04253", "zmatrix": "Ho\nTl 1 3.3", "atoms_params": {}, "local_env": "Pm-3m\nHo (1a) [Ho]1[Tl]2[Ho][Tl]1[Ho@]13[Tl]4[Ho@]56[Tl]7[Ho]2[Tl]2[Ho]87([Tl]1[Ho@]42[Tl]68)[Tl]35\nTl (1b) [Ho]12[Ho]3[Tl]4[Ho]563[Ho]374[Ho]489%10[Tl]1[Ho]1%11%124[Tl]2[Ho]21([Tl]5[Ho]682([Tl]9%11)[Tl]7%10)[Tl]3%12", "cif_p1": "data_HoTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoTl\n_chemical_formula_sum 'Ho1 Tl1'\n_cell_volume 54.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", "composition": "HoTl", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nHo\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", "composition_energy": 0.687, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04267", "zmatrix": "Si\nSi 1 6.2\nSi 2 3.7 1 33\nSi 1 3.7 2 33 3 -180\nIr 2 2.4 3 42 4 -47\nIr 1 2.4 4 42 3 47\nIr 3 2.5 2 45 5 116\nIr 4 2.5 1 45 6 -116", "atoms_params": {}, "local_env": "Pnma\nSi (4c) [Si]1[Ir@]23[Ir@]45[Si]6783[Ir@]1([Si]4)[Ir@]17[Ir@@]26[Ir@@]581\nIr (4c) [Si]1[Ir]2[Si]3[Ir]4561[Si]2[Ir]1[Si@@]6([Ir]31)[Ir]([Si]4)[Si]5", "cif_p1": "data_SiIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 5.6\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiIr\n_chemical_formula_sum 'Si4 Ir4'\n_cell_volume 115.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.25 0.68 0.94 1.0\n Si Si1 1 0.75 0.32 0.06 1.0\n Si Si2 1 0.25 0.18 0.56 1.0\n Si Si3 1 0.75 0.82 0.44 1.0\n Ir Ir4 1 0.25 0.5 0.29 1.0\n Ir Ir5 1 0.75 0.5 0.71 1.0\n Ir Ir6 1 0.25 0.0 0.21 1.0\n Ir Ir7 1 0.75 1.0 0.79 1.0\n", "composition": "Ir4Si4", "crystal_llm_rep": "3.2 5.6 6.4\n90 90 90\nSi\n0.25 0.68 0.94\nSi\n0.75 0.32 0.06\nSi\n0.25 0.18 0.56\nSi\n0.75 0.82 0.44\nIr\n0.25 0.50 0.29\nIr\n0.75 0.50 0.71\nIr\n0.25 0.00 0.21\nIr\n0.75 1.00 0.79", "composition_energy": 0.833514563106796, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-04270", "zmatrix": "Pr\nMg 1 3.4", "atoms_params": {}, "local_env": "Pm-3m\nMg (1a) [Mg]1[Pr]2[Pr]345[Pr@@]61[Pr@]12[Mg][Pr]271[Pr]186([Pr@@]5([Mg]3)[Pr]7([Mg]4)([Mg]1)[Mg]8)[Mg]2\nPr (1b) [Pr][Mg][Pr][Mg][Pr]12[Mg][Pr][Mg][Pr]([Mg]1)([Mg]2)([Mg][Pr])[Mg][Pr]", "cif_p1": "data_PrMg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrMg\n_chemical_formula_sum 'Pr1 Mg1'\n_cell_volume 59.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr1 1 0.5 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n", "composition": "MgPr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nPr\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00", "composition_energy": 0.121, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04287", "zmatrix": "Zr\nCd 1 3.1\nCd 1 3.1 2 60\nCd 3 3.1 2 60 1 71", "atoms_params": {}, "local_env": "Pm-3m\nZr (1a) [Cd@@]123[Cd@]45[Cd]673[Zr]389%10[Cd]%11%122[Cd@@]21[Cd@@]14[Cd]453[Cd@]37[Cd]69%12[Cd@]5%11[Cd]821[Cd]%10435\nCd (3c) [Zr@@]123[Cd@]45[Cd@]61[Zr]178[Cd@]92[Cd]2%103[Zr]3%115[Cd@@]54[Cd]461[Cd]18%10%11[Cd]679[Cd@]23[Zr]5416", "cif_p1": "data_ZrCd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCd3\n_chemical_formula_sum 'Zr1 Cd3'\n_cell_volume 87.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.0 0.5 1.0\n Cd Cd2 1 0.5 0.5 0.0 1.0\n Cd Cd3 1 0.0 0.5 0.5 1.0\n", "composition": "Cd3Zr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nZr\n0.00 0.00 0.00\nCd\n0.50 0.00 0.50\nCd\n0.50 0.50 0.00\nCd\n0.00 0.50 0.50", "composition_energy": 0.753, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04288", "zmatrix": "Ce\nPt 1 3.0\nPt 1 3.0 2 60\nPt 1 3.0 2 60 3 71", "atoms_params": {}, "local_env": "Pm-3m\nCe (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Ce]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt]1234[Ce]567[Pt]89%102[Pt]235[Pt]359[Pt@@]91[Ce]1%114[Pt@]46[Pt]678[Ce]7%1025[Ce]2391[Pt@@]%114[Pt@@]672", "cif_p1": "data_CePt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CePt3\n_chemical_formula_sum 'Ce1 Pt3'\n_cell_volume 72.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", "composition": "CePt3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCe\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", "composition_energy": 0.253, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04294", "zmatrix": "Zr\nZr 1 6.7\nZr 2 3.4 1 19\nZr 1 3.4 3 144 2 180\nP 1 2.7 4 52 3 0\nP 2 2.7 3 52 1 0\nP 1 2.6 3 46 5 90\nP 4 2.6 5 92 1 -134", "atoms_params": {}, "local_env": "P6_3/mmc\nP (2a) [Zr]1[Zr]2[Zr]3P452[Zr]1[Zr]4[Zr]35\nP (2d) [Zr]12[Zr@]34[Zr@@]51P164[Zr@@]42[Zr@@]31[Zr@@]564\nZr (4f) [P][Zr]([P])([P])([P])([P])[P]", "cif_p1": "data_ZrP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 12.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrP\n_chemical_formula_sum 'Zr4 P4'\n_cell_volume 150.39\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.33 0.67 0.38 1.0\n Zr Zr5 1 0.67 0.33 0.88 1.0\n Zr Zr6 1 0.67 0.33 0.62 1.0\n Zr Zr7 1 0.33 0.67 0.12 1.0\n P P0 1 0.67 0.33 0.25 1.0\n P P1 1 0.33 0.67 0.75 1.0\n P P2 1 0.0 0.0 0.5 1.0\n P P3 1 0.0 0.0 0.0 1.0\n", "composition": "P4Zr4", "crystal_llm_rep": "3.7 3.7 12.6\n90 90 119\nZr\n0.33 0.67 0.38\nZr\n0.67 0.33 0.88\nZr\n0.67 0.33 0.62\nZr\n0.33 0.67 0.12\nP\n0.67 0.33 0.25\nP\n0.33 0.67 0.75\nP\n0.00 0.00 0.50\nP\n0.00 0.00 0.00", "composition_energy": 1.4959999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04304", "zmatrix": "Dy\nTl 1 3.3", "atoms_params": {}, "local_env": "Pm-3m\nDy (1a) [Dy]1[Tl]2[Dy][Tl]1[Dy@]13[Tl]4[Dy@]56[Tl]7[Dy]2[Tl]2[Dy]87([Tl]1[Dy@]42[Tl]68)[Tl]35\nTl (1b) [Dy]1[Tl]2[Dy]3456[Dy]7892[Dy@]21[Tl]1[Dy]%10%112[Tl]8[Dy]289%10[Tl]5[Dy]5962[Tl]4[Dy]1%115([Tl]37)[Tl]89", "cif_p1": "data_DyTl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyTl\n_chemical_formula_sum 'Dy1 Tl1'\n_cell_volume 54.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n", "composition": "DyTl", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nDy\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50", "composition_energy": 0.687, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04306", "zmatrix": "Eu\nHg 1 3.4", "atoms_params": {}, "local_env": "Pm-3m\nEu (1a) [Hg]12[Eu@]34[Hg]5[Eu@]67[Hg@]84[Eu@@]41[Hg@]16[Eu]69%108[Hg@]83[Eu@]32[Hg@]46[Eu@@]21[Hg@]93[Eu@]58[Hg@@]7%102\nHg (1b) [Hg]123[Eu]4567[Eu]89%103[Hg]35[Eu]5%11%126[Hg]64[Eu]4%131[Eu]1%14%152[Hg]2785[Eu]576%13[Hg]41[Eu]1%1525[Hg]9%14[Eu]%103%11[Hg]%1271", "cif_p1": "data_EuHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuHg\n_chemical_formula_sum 'Eu1 Hg1'\n_cell_volume 59.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n", "composition": "EuHg", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nEu\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50", "composition_energy": 0.393, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04316", "zmatrix": "Ba\nMn 1 3.9\nMn 2 2.8 1 69\nAs 2 2.4 3 55 1 -66\nAs 3 2.4 2 55 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nBa (1a) [Ba]1[As][Ba][As]1.[Ba]1[As][Ba][As]1.[As][Ba][As].[As].[As]\nMn (2d) [As]12[Mn]3[Mn]456782[Mn]1[As]5[Mn]7[As]6[Mn]8[As]34\nAs (2e) [Mn]1[Mn]2[Mn]3[Mn]1[As]23", "cif_p1": "data_Ba(MnAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 7.31\n_cell_angle_alpha 105.51\n_cell_angle_beta 105.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(MnAs)2\n_chemical_formula_sum 'Ba1 Mn2 As2'\n_cell_volume 103.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n Mn Mn0 1 0.25 0.75 0.5 1.0\n Mn Mn1 1 0.75 0.25 0.5 1.0\n As As2 1 0.64 0.64 0.29 1.0\n As As3 1 0.36 0.36 0.71 1.0\n", "composition": "As2BaMn2", "crystal_llm_rep": "3.9 3.9 7.3\n105 105 89\nBa\n0.00 0.00 0.00\nMn\n0.25 0.75 0.50\nMn\n0.75 0.25 0.50\nAs\n0.64 0.64 0.29\nAs\n0.36 0.36 0.71", "composition_energy": 1.008, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04325", "zmatrix": "Hg\nRh 1 7.4\nF 1 2.3 2 55\nF 1 2.3 3 91 2 45\nF 1 2.3 3 89 4 89\nF 1 2.3 3 89 5 91\nF 1 2.3 4 89 5 -91\nF 1 2.3 7 89 6 -89", "atoms_params": {}, "local_env": "R-3\nRh (1a) F[Rh](F)(F)(F)(F)F\nHg (1b) [F].[F].[F].[F].[F].[F].[Hg]\nF (6f) F[Rh].[Hg]", "cif_p1": "data_HgRhF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 5.82\n_cell_angle_alpha 54.07\n_cell_angle_beta 54.07\n_cell_angle_gamma 54.07\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRhF6\n_chemical_formula_sum 'Hg1 Rh1 F6'\n_cell_volume 120.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg7 1 0.5 0.5 0.5 1.0\n Rh Rh6 1 0.0 0.0 0.0 1.0\n F F0 1 0.38 0.06 0.79 1.0\n F F1 1 0.06 0.79 0.38 1.0\n F F2 1 0.21 0.62 0.94 1.0\n F F3 1 0.94 0.21 0.62 1.0\n F F4 1 0.62 0.94 0.21 1.0\n F F5 1 0.79 0.38 0.06 1.0\n", "composition": "F6HgRh", "crystal_llm_rep": "5.8 5.8 5.8\n54 54 54\nHg\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nF\n0.38 0.06 0.79\nF\n0.06 0.79 0.38\nF\n0.21 0.62 0.94\nF\n0.94 0.21 0.62\nF\n0.62 0.94 0.21\nF\n0.79 0.38 0.06", "composition_energy": 0.7380000000000002, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04336", "zmatrix": "Sb\nSb 1 3.4\nSb 1 3.9 2 73\nSb 2 3.9 1 73 3 180\nPt 4 2.6 2 44 1 -56\nPt 3 2.6 1 44 2 56\nPt 1 2.6 4 40 5 -144\nPt 2 2.6 3 40 6 144\nPt 2 2.7 4 81 8 150\nPt 2 2.7 9 60 6 24", "atoms_params": {}, "local_env": "Ibam\nPt (2a) [Pt]1[Sb]2[Pt]345[Pt]6782[Pt]1([Pt][Sb]58)([Sb]6[Pt]4)[Sb]7[Pt]3\nSb (4j) [Pt]1[Sb][Pt][Pt@]23[Pt@]4([Pt][Sb]1)[Sb]2[Pt][Pt]34\nPt (4j) [Sb][Pt]1234[Pt][Sb]5[Pt@@]64[Sb]3[Pt][Sb]1[Pt][Sb]2[Pt]56", "cif_p1": "data_Sb2Pt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 6.59\n_cell_length_c 7.0\n_cell_angle_alpha 118.08\n_cell_angle_beta 112.73\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2Pt3\n_chemical_formula_sum 'Sb4 Pt6'\n_cell_volume 197.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.34 0.6 0.69 1.0\n Sb Sb1 1 0.66 0.4 0.31 1.0\n Sb Sb2 1 0.16 0.92 0.31 1.0\n Sb Sb3 1 0.84 0.08 0.69 1.0\n Pt Pt4 1 0.89 0.52 0.78 1.0\n Pt Pt5 1 0.11 0.48 0.22 1.0\n Pt Pt6 1 0.39 0.26 0.78 1.0\n Pt Pt7 1 0.61 0.74 0.22 1.0\n Pt Pt8 1 0.75 0.0 0.0 1.0\n Pt Pt9 1 0.25 0.0 0.0 1.0\n", "composition": "Pt6Sb4", "crystal_llm_rep": "5.4 6.6 7.0\n118 112 89\nSb\n0.34 0.60 0.69\nSb\n0.66 0.40 0.31\nSb\n0.16 0.92 0.31\nSb\n0.84 0.08 0.69\nPt\n0.89 0.52 0.78\nPt\n0.11 0.48 0.22\nPt\n0.39 0.26 0.78\nPt\n0.61 0.74 0.22\nPt\n0.75 0.00 0.00\nPt\n0.25 0.00 0.00", "composition_energy": 2.2760000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04340", "zmatrix": "Sr\nAg 1 3.3\nAg 2 2.9 1 73\nAg 2 2.9 3 60 1 80\nAg 4 2.9 1 67 2 152\nAg 4 2.9 5 60 1 66", "atoms_params": {}, "local_env": "P6/mmm\nSr (1a) [Sr]1[Ag]2345[Ag@]67[Ag@]84[Ag]49%10[Ag@]%113[Ag@]32[Ag]2%1256[Ag@@]57[Ag@@]67[Ag]%13%14%151[Ag@@]16[Ag]64%15([Ag@@]%13([Ag@@]4%14[Ag@@]32[Ag]%12574)[Ag@@]9%116)[Ag@]8%101\nAg (2c) [Sr]1[Ag@]23[Sr][Ag@@]45[Sr][Ag@@]61[Ag@@]17[Ag@@]83[Ag]391([Ag@@]12[Ag@@]63[Ag@@]491)[Ag@@]578\nAg (3g) [Sr]1[Ag]2345[Ag]671([Sr]2)[Ag]1285[Ag]54[Ag]3[Ag]3425[Ag]28([Ag]6[Ag]712)([Sr]3)[Sr]4", "cif_p1": "data_SrAg5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAg5\n_chemical_formula_sum 'Sr1 Ag5'\n_cell_volume 135.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.67 0.33 0.0 1.0\n Ag Ag2 1 0.5 0.0 0.5 1.0\n Ag Ag3 1 0.5 0.5 0.5 1.0\n Ag Ag4 1 0.0 0.5 0.5 1.0\n Ag Ag5 1 0.33 0.67 0.0 1.0\n", "composition": "Ag5Sr", "crystal_llm_rep": "5.8 5.8 4.7\n90 90 119\nSr\n0.00 0.00 0.00\nAg\n0.67 0.33 0.00\nAg\n0.50 0.00 0.50\nAg\n0.50 0.50 0.50\nAg\n0.00 0.50 0.50\nAg\n0.33 0.67 0.00", "composition_energy": 0.41499999999999987, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-04341", "zmatrix": "Th\nTh 1 7.9\nTh 1 4.3 2 33\nTh 2 4.3 3 61 1 0\nS 3 2.8 1 74 4 -150\nS 4 2.8 2 74 3 150\nS 4 2.8 1 31 3 -40\nS 3 2.8 2 31 4 40\nS 3 2.9 2 42 8 158\nS 4 2.9 1 42 7 -158\nS 2 3.0 4 50 6 71\nS 1 3.0 3 50 5 -71", "atoms_params": {}, "local_env": "Pnma\nS (4c) S1[Th@]23S[Th@]45[S]673[Th]31(S[Th@@]7(S5)S[Th@@]6(S2)S3)S4\nS (4c) S1[Th]234S[Th]561S14[Th]4(S2)(S6)S[Th]1(S3)(S5)S4\nTh (4c) [S][Th]([S])([S])([S])([S])[S].[S].[S].[S]", "cif_p1": "data_ThS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 7.28\n_cell_length_c 8.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThS2\n_chemical_formula_sum 'Th4 S8'\n_cell_volume 270.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th8 1 0.75 0.75 0.88 1.0\n Th Th9 1 0.25 0.25 0.12 1.0\n Th Th10 1 0.75 0.25 0.62 1.0\n Th Th11 1 0.25 0.75 0.38 1.0\n S S0 1 0.75 0.14 0.93 1.0\n S S1 1 0.25 0.86 0.07 1.0\n S S2 1 0.75 0.64 0.57 1.0\n S S3 1 0.25 0.36 0.43 1.0\n S S4 1 0.75 0.03 0.34 1.0\n S S5 1 0.25 0.97 0.66 1.0\n S S6 1 0.75 0.53 0.16 1.0\n S S7 1 0.25 0.47 0.84 1.0\n", "composition": "S8Th4", "crystal_llm_rep": "4.3 7.3 8.7\n90 90 90\nTh\n0.75 0.75 0.88\nTh\n0.25 0.25 0.12\nTh\n0.75 0.25 0.62\nTh\n0.25 0.75 0.38\nS\n0.75 0.14 0.93\nS\n0.25 0.86 0.07\nS\n0.75 0.64 0.57\nS\n0.25 0.36 0.43\nS\n0.75 0.03 0.34\nS\n0.25 0.97 0.66\nS\n0.75 0.53 0.16\nS\n0.25 0.47 0.84", "composition_energy": 2.2960000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04342", "zmatrix": "Na\nNa 1 6.7\nNa 1 3.4 2 60\nNa 2 3.4 1 60 3 180\nCu 1 3.3 2 0 3 -15\nCu 5 2.7 4 67 1 -42\nAs 6 2.4 5 56 1 -70\nAs 5 2.4 2 61 3 20", "atoms_params": {}, "local_env": "Cmcm\nCu (2b) [As]1[Cu][Cu]21[As][Cu]2.[Na][Na].[Na][Na]\nAs (2c) [Na][As]1[Cu][Cu]1.[Na][Na].[Na][Na].[Na][Na].[Na]\nNa (4g) [Na][As]1[Cu][Cu]1.[Na][As]([Cu]=[Cu][As]([Na])[Na])[Na].[Na][As]", "cif_p1": "data_Na2CuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.71\n_cell_length_c 5.71\n_cell_angle_alpha 102.09\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CuAs\n_chemical_formula_sum 'Na4 Cu2 As2'\n_cell_volume 169.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.03 0.68 1.0\n Na Na1 1 0.75 0.97 0.32 1.0\n Na Na2 1 0.75 0.32 0.97 1.0\n Na Na3 1 0.25 0.68 0.03 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n Cu Cu5 1 0.0 0.5 0.5 1.0\n As As6 1 0.25 0.23 0.23 1.0\n As As7 1 0.75 0.77 0.77 1.0\n", "composition": "As2Cu2Na4", "crystal_llm_rep": "5.3 5.7 5.7\n102 90 90\nNa\n0.25 0.03 0.68\nNa\n0.75 0.97 0.32\nNa\n0.75 0.32 0.97\nNa\n0.25 0.68 0.03\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.50\nAs\n0.25 0.23 0.23\nAs\n0.75 0.77 0.77", "composition_energy": 0.748, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04343", "zmatrix": "K\nK 1 7.7\nK 1 3.7 2 61\nK 2 3.7 1 61 3 180\nCu 3 3.8 4 0 1 161\nCu 5 3.0 4 67 1 -41\nAs 5 2.4 6 51 1 71\nAs 5 2.4 2 62 3 16", "atoms_params": {}, "local_env": "Cmcm\nCu (2b) [As]1[Cu][Cu]21[As][Cu]2\nAs (2c) [As]1[Cu][Cu]1\nK (4g) [K][As]1[Cu][Cu]1.[K][As]([K])[K].[K][As][Cu][Cu]([As][K])[K].[K]", "cif_p1": "data_K2CuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 6.33\n_cell_length_c 6.33\n_cell_angle_alpha 106.06\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2CuAs\n_chemical_formula_sum 'K4 Cu2 As2'\n_cell_volume 228.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.02 0.68 1.0\n K K1 1 0.75 0.98 0.32 1.0\n K K2 1 0.75 0.32 0.98 1.0\n K K3 1 0.25 0.68 0.02 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n Cu Cu5 1 0.0 0.5 0.5 1.0\n As As6 1 0.25 0.26 0.26 1.0\n As As7 1 0.75 0.74 0.74 1.0\n", "composition": "As2Cu2K4", "crystal_llm_rep": "5.9 6.3 6.3\n106 90 90\nK\n0.25 0.02 0.68\nK\n0.75 0.98 0.32\nK\n0.75 0.32 0.98\nK\n0.25 0.68 0.02\nCu\n0.50 0.50 0.50\nCu\n0.00 0.50 0.50\nAs\n0.25 0.26 0.26\nAs\n0.75 0.74 0.74", "composition_energy": 0.768, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04344", "zmatrix": "Sr\nCu 1 3.3\nCu 2 2.5 1 61\nCu 3 3.0 1 60 2 123\nCu 4 2.5 1 72 3 123\nCu 3 2.5 4 53 2 33", "atoms_params": {}, "local_env": "P6/mmm\nSr (1a) [Sr]1[Cu]234[Cu@]56[Cu]783[Cu]396[Cu@@]65[Cu]5%101[Cu]1%11%126[Cu]6%13%145[Cu@@]5%10[Cu@]%102[Cu]2%154([Cu]465%10[Cu]56%15[Cu@@]82[Cu@@]73[Cu@]9%12[Cu]%11%13([Cu@@]%1445)[Sr]6)[Sr]1\nCu (2c) [Sr]1[Cu@]23[Sr][Cu@@]45[Sr][Cu@@]61[Cu@@]17[Cu@@]83[Cu]391([Cu@@]12[Cu@@]63[Cu@@]491)[Cu@@]578\nCu (3g) [Sr]1[Cu]2345[Cu]671([Sr]2)[Cu]1285[Cu]54[Cu]3[Cu]3425[Cu]28([Cu]6[Cu]712)([Sr]3)[Sr]4", "cif_p1": "data_SrCu5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCu5\n_chemical_formula_sum 'Sr1 Cu5'\n_cell_volume 96.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr5 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.0 0.5 0.5 1.0\n Cu Cu1 1 0.33 0.67 0.0 1.0\n Cu Cu2 1 0.67 0.33 0.0 1.0\n Cu Cu3 1 0.5 0.0 0.5 1.0\n Cu Cu4 1 0.5 0.5 0.5 1.0\n", "composition": "Cu5Sr", "crystal_llm_rep": "5.3 5.3 4.0\n90 90 119\nSr\n0.00 0.00 0.00\nCu\n0.00 0.50 0.50\nCu\n0.33 0.67 0.00\nCu\n0.67 0.33 0.00\nCu\n0.50 0.00 0.50\nCu\n0.50 0.50 0.50", "composition_energy": 0.26, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-04346", "zmatrix": "Sc\nSc 1 7.5\nTl 1 4.3 2 150\nTl 1 4.3 2 30 3 60\nS 3 3.2 1 117 4 104\nS 1 2.6 4 47 3 -49\nS 1 2.6 3 47 6 -83\nS 2 2.6 4 47 6 -55", "atoms_params": {}, "local_env": "P6_3/mmc\nSc (2a) [S][Sc]([S])([S])([S])([S])[S]\nTl (2c) [S].[S].[S].[S].[S].[S].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl]\nS (4f) [Sc][S]([Sc])[Sc].[Tl].[Tl].[Tl]", "cif_p1": "data_ScTlS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 15.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTlS2\n_chemical_formula_sum 'Sc2 Tl2 S4'\n_cell_volume 188.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc4 1 0.0 0.0 0.5 1.0\n Sc Sc5 1 0.0 0.0 0.0 1.0\n Tl Tl6 1 0.67 0.33 0.75 1.0\n Tl Tl7 1 0.33 0.67 0.25 1.0\n S S0 1 0.33 0.67 0.91 1.0\n S S1 1 0.67 0.33 0.41 1.0\n S S2 1 0.33 0.67 0.59 1.0\n S S3 1 0.67 0.33 0.09 1.0\n", "composition": "S4Sc2Tl2", "crystal_llm_rep": "3.8 3.8 15.0\n90 90 120\nSc\n0.00 0.00 0.50\nSc\n0.00 0.00 0.00\nTl\n0.67 0.33 0.75\nTl\n0.33 0.67 0.25\nS\n0.33 0.67 0.91\nS\n0.67 0.33 0.41\nS\n0.33 0.67 0.59\nS\n0.67 0.33 0.09", "composition_energy": 2.494, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04362", "zmatrix": "P\nP 1 4.8\nP 1 2.9 2 89\nP 2 2.9 1 35 3 133\nN 4 1.6 1 91 2 -114\nN 4 1.6 2 24 5 116\nN 1 1.6 4 91 5 80\nN 4 3.4 6 86 7 -46\nO 4 1.6 8 46 6 119\nO 4 1.6 1 22 9 -112\nO 5 2.6 4 104 6 48\nO 2 1.6 6 107 4 -49", "atoms_params": {}, "local_env": "P222_1\nN (2a) [P]N=[P]\nN (2b) [P]N=[P]\nP (2c) [N]P(=O)([O])[N]\nP (2d) [N]P(=O)([O])[N]\nO (4e) [P]O[P]", "cif_p1": "data_PNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.52\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PNO\n_chemical_formula_sum 'P4 N4 O4'\n_cell_volume 153.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.5 0.0 0.76 1.0\n P P1 1 0.0 0.5 0.26 1.0\n P P2 1 0.0 0.0 0.99 1.0\n P P3 1 0.5 0.5 0.49 1.0\n N N4 1 0.75 0.36 0.37 1.0\n N N5 1 0.25 0.64 0.37 1.0\n N N6 1 0.75 0.14 0.88 1.0\n N N7 1 0.25 0.86 0.88 1.0\n O O8 1 0.62 0.75 0.63 1.0\n O O9 1 0.38 0.25 0.63 1.0\n O O10 1 0.88 0.75 0.12 1.0\n O O11 1 0.12 0.25 0.12 1.0\n", "composition": "N4O4P4", "crystal_llm_rep": "4.8 4.5 7.0\n90 90 89\nP\n0.50 0.00 0.76\nP\n0.00 0.50 0.26\nP\n0.00 0.00 0.99\nP\n0.50 0.50 0.49\nN\n0.75 0.36 0.37\nN\n0.25 0.64 0.37\nN\n0.75 0.14 0.88\nN\n0.25 0.86 0.88\nO\n0.62 0.75 0.63\nO\n0.38 0.25 0.63\nO\n0.88 0.75 0.12\nO\n0.12 0.25 0.12", "composition_energy": 1.736, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04364", "zmatrix": "Mn\nNi 1 2.5\nNi 2 2.5 1 60\nNi 3 2.5 1 60 2 71", "atoms_params": {}, "local_env": "Pm-3m\nMn (1a) [Mn]1234567[Ni]89%10[Ni]%11%126[Ni]6%132[Ni]24%11[Ni]4%113[Ni]352[Ni]21([Ni]78%123)[Ni@@]1%10[Ni@]96[Ni@@]%13%11[Ni@@]421\nNi (3c) [Ni@]123[Mn@@]45[Ni@]62[Ni]278[Ni@]91[Mn]1%103[Ni]3%115[Ni@]54[Mn]467[Ni]68%10%11[Ni]713[Mn@@]29[Ni]5467", "cif_p1": "data_MnNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNi3\n_chemical_formula_sum 'Mn1 Ni3'\n_cell_volume 45.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.5 0.5 1.0\n Ni Ni2 1 0.5 0.5 0.0 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n", "composition": "MnNi3", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nMn\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00\nNi\n0.50 0.00 0.50", "composition_energy": 0.057999999999999996, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04371", "zmatrix": "Pd\nPd 1 4.2\nPd 2 5.2 1 67\nPd 3 4.2 1 66 2 -80\nSe 3 2.5 1 40 4 -74\nSe 2 3.7 1 75 5 -165\nSe 2 2.5 3 41 1 77\nSe 7 3.6 2 137 1 -96\nSe 2 2.5 1 33 7 127\nSe 7 2.4 1 39 8 -20\nSe 3 2.5 5 86 7 80\nSe 6 3.4 8 39 10 -180", "atoms_params": {}, "local_env": "Pbca\nPd (4a) [Se][Pd]([Se])([Se])[Se]\nSe (8c) [Se][Se][Pd].[Pd]", "cif_p1": "data_PdSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.79\n_cell_length_b 5.95\n_cell_length_c 8.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdSe2\n_chemical_formula_sum 'Pd4 Se8'\n_cell_volume 295.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd8 1 0.5 0.0 0.5 1.0\n Pd Pd9 1 0.0 0.5 0.5 1.0\n Pd Pd10 1 0.5 0.5 0.0 1.0\n Pd Pd11 1 0.0 0.0 0.0 1.0\n Se Se0 1 0.61 0.12 0.09 1.0\n Se Se1 1 0.11 0.38 0.91 1.0\n Se Se2 1 0.39 0.62 0.41 1.0\n Se Se3 1 0.89 0.88 0.59 1.0\n Se Se4 1 0.11 0.12 0.41 1.0\n Se Se5 1 0.61 0.38 0.59 1.0\n Se Se6 1 0.89 0.62 0.09 1.0\n Se Se7 1 0.39 0.88 0.91 1.0\n", "composition": "Pd4Se8", "crystal_llm_rep": "5.8 5.9 8.6\n90 90 90\nPd\n0.50 0.00 0.50\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00\nSe\n0.61 0.12 0.09\nSe\n0.11 0.38 0.91\nSe\n0.39 0.62 0.41\nSe\n0.89 0.88 0.59\nSe\n0.11 0.12 0.41\nSe\n0.61 0.38 0.59\nSe\n0.89 0.62 0.09\nSe\n0.39 0.88 0.91", "composition_energy": 2.5199999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04376", "zmatrix": "Li\nTb 1 9.8\nSe 2 4.9 1 0\nSe 1 4.9 3 180 2 90", "atoms_params": {}, "local_env": "R-3m\nTb (1a) [Se][Tb]([Se])([Se])([Se])([Se])[Se]\nLi (1b) [Li][Se].[Se].[Se].[Se].[Se].[Se]\nSe (2c) [Tb]1[Tb][Tb]1.[Li][Se][Li].[Li]", "cif_p1": "data_LiTbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.92\n_cell_length_b 6.92\n_cell_length_c 6.92\n_cell_angle_alpha 34.34\n_cell_angle_beta 34.34\n_cell_angle_gamma 34.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTbSe2\n_chemical_formula_sum 'Li1 Tb1 Se2'\n_cell_volume 94.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Tb Tb3 1 0.0 0.0 0.0 1.0\n Se Se1 1 0.25 0.25 0.25 1.0\n Se Se2 1 0.75 0.75 0.75 1.0\n", "composition": "LiSe2Tb", "crystal_llm_rep": "6.9 6.9 6.9\n34 34 34\nLi\n0.50 0.50 0.50\nTb\n0.00 0.00 0.00\nSe\n0.25 0.25 0.25\nSe\n0.75 0.75 0.75", "composition_energy": 0.6139999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04382", "zmatrix": "Li\nLi 1 4.8\nLi 1 2.8 2 73\nHo 3 3.2 2 80 1 -138\nHo 1 3.2 2 80 3 138\nHo 2 3.2 1 44 3 -71\nGe 3 2.8 2 30 4 -42\nGe 1 2.8 2 30 5 42\nGe 1 2.7 3 58 6 -67", "atoms_params": {}, "local_env": "P-62m\nGe (1a) [Li][Ge]([Li])([Li])[Li].[Li][Ho].[Li].[Ho].[Ho]\nGe (2d) [Li][Ge]([Ho]1[Ho]2[Ho]1[Ho]1[Ho]2[Ho]1)([Li])[Li]\nHo (3f) [Li][Ge@]12[Ho]3[Ho]1[Ge@@]3([Ho@@]12[Ge]2[Ho]3[Ge]1[Ho]23)[Li].[Li][Ge]([Li])([Li])[Li]\nLi (3g) [Li][Ge]([Ho]1[Ho@@]23[Ge@]41[Ho]1[Ho@]54[Ge@@]3([Ho]2)[Ho]5[Ge]1)([Li])[Li]", "cif_p1": "data_LiHoGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.04\n_cell_length_b 7.04\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHoGe\n_chemical_formula_sum 'Li3 Ho3 Ge3'\n_cell_volume 182.18\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.23 0.0 0.5 1.0\n Li Li1 1 0.77 0.77 0.5 1.0\n Li Li2 1 0.0 0.23 0.5 1.0\n Ho Ho6 1 0.0 0.58 0.0 1.0\n Ho Ho7 1 0.58 0.0 0.0 1.0\n Ho Ho8 1 0.42 0.42 0.0 1.0\n Ge Ge3 1 0.33 0.67 0.5 1.0\n Ge Ge4 1 0.67 0.33 0.5 1.0\n Ge Ge5 1 0.0 0.0 0.0 1.0\n", "composition": "Ge3Ho3Li3", "crystal_llm_rep": "7.0 7.0 4.2\n90 90 120\nLi\n0.23 0.00 0.50\nLi\n0.77 0.77 0.50\nLi\n0.00 0.23 0.50\nHo\n0.00 0.58 0.00\nHo\n0.58 0.00 0.00\nHo\n0.42 0.42 0.00\nGe\n0.33 0.67 0.50\nGe\n0.67 0.33 0.50\nGe\n0.00 0.00 0.00", "composition_energy": 1.233, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04385", "zmatrix": "Zn\nB 1 3.5\nB 2 2.1 1 72\nIr 3 2.2 2 61 1 127\nIr 2 2.2 3 61 1 53", "atoms_params": {}, "local_env": "I4/mmm\nZn (1a) [Zn]123[Ir]456[Ir]7891[Ir]1%10%112[Ir]2%1234[Zn]3491[Ir]19%136[Zn]57[Ir]5831[Ir]13%11[Zn]%102[Ir]%12491[Zn]%1353\nB (2d) [Ir]12[Ir]3B4[B]56B1[Ir](B36)[Ir]4B25\nIr (2e) [Zn][Ir]123([Zn])B4B2B1B34.[Zn].[Zn]", "cif_p1": "data_Zn(BIr)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 2.99\n_cell_length_c 6.7\n_cell_angle_alpha 102.9\n_cell_angle_beta 102.9\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(BIr)2\n_chemical_formula_sum 'Zn1 B2 Ir2'\n_cell_volume 57.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn2 1 0.0 0.0 0.0 1.0\n B B3 1 0.75 0.25 0.5 1.0\n B B4 1 0.25 0.75 0.5 1.0\n Ir Ir0 1 0.37 0.37 0.74 1.0\n Ir Ir1 1 0.63 0.63 0.26 1.0\n", "composition": "B2Ir2Zn", "crystal_llm_rep": "3.0 3.0 6.7\n102 102 89\nZn\n0.00 0.00 0.00\nB\n0.75 0.25 0.50\nB\n0.25 0.75 0.50\nIr\n0.37 0.37 0.74\nIr\n0.63 0.63 0.26", "composition_energy": 0.6299999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04408", "zmatrix": "Zr\nZr 1 3.4\nZr 2 3.4 1 154\nCu 2 2.6 3 77 1 0\nCu 4 2.5 3 53 2 90\nCu 2 3.0 5 91 1 -100\nCu 4 2.5 5 64 1 29\nGe 5 2.5 6 30 2 -109\nGe 6 2.5 7 30 1 -42", "atoms_params": {}, "local_env": "P-62m\nCu (1b) [Cu]1234[Cu]567[Cu]891[Zr]12[Cu]2%10%11[Cu]%12468[Cu]41%10[Zr]35[Cu]%11%124[Zr]792\nGe (2c) [Zr@]123[Zr@]45[Zr@@]61[Cu]172[Zr@@]28[Cu]956[Ge@]51[Cu]134[Zr]725[Zr@]891\nCu (3f) [Zr]1[Zr@]23[Ge@@]45[Zr@]67[Ge@]89[Zr@@]%101[Cu]1%113[Cu]3%12%132[Cu]2%14%101[Cu]58%11%12[Cu]%132([Zr@@]463)[Zr@@]79%14\nZr (3g) [Zr]12[Cu]345[Zr]6[Cu@]71[Ge@@]18[Zr]9%102[Ge@@]23[Zr]3%1151[Ge@@]14[Zr]456[Ge@@]73[Cu@@]35[Cu@]8%10[Cu]5%113[Cu@@]92[Cu@]145", "cif_p1": "data_Zr3(Cu2Ge)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3(Cu2Ge)2\n_chemical_formula_sum 'Zr3 Cu4 Ge2'\n_cell_volume 145.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr6 1 0.0 0.59 0.5 1.0\n Zr Zr7 1 0.41 0.41 0.5 1.0\n Zr Zr8 1 0.59 0.0 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.24 0.0 0.0 1.0\n Cu Cu2 1 0.76 0.76 0.0 1.0\n Cu Cu3 1 0.0 0.24 0.0 1.0\n Ge Ge4 1 0.67 0.33 0.0 1.0\n Ge Ge5 1 0.33 0.67 0.0 1.0\n", "composition": "Cu4Ge2Zr3", "crystal_llm_rep": "6.5 6.5 4.0\n90 90 120\nZr\n0.00 0.59 0.50\nZr\n0.41 0.41 0.50\nZr\n0.59 0.00 0.50\nCu\n0.00 0.00 0.50\nCu\n0.24 0.00 0.00\nCu\n0.76 0.76 0.00\nCu\n0.00 0.24 0.00\nGe\n0.67 0.33 0.00\nGe\n0.33 0.67 0.00", "composition_energy": 0.9850000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04409", "zmatrix": "Dy\nDy 1 3.6\nDy 1 3.6 2 63\nDy 2 3.6 1 63 3 -180\nNi 3 2.9 2 50 1 -65\nNi 4 2.9 1 50 2 65\nNi 3 2.9 1 52 6 -76\nNi 4 2.9 2 52 5 76", "atoms_params": {}, "local_env": "Pnma\nNi (4c) [Dy]123[Dy]456[Dy]783[Dy]392[Dy]2%101[Dy]1%11%125[Ni]547[Ni]4621[Ni]3%10%11[Dy]89%1254\nDy (4c) [Ni]1[Dy][Ni]2[Ni]3[Ni]([Dy]1)[Dy]1423[Ni][Ni]4[Ni]1", "cif_p1": "data_DyNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 5.42\n_cell_length_c 7.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyNi\n_chemical_formula_sum 'Dy4 Ni4'\n_cell_volume 159.01\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.25 0.37 0.68 1.0\n Dy Dy5 1 0.75 0.63 0.32 1.0\n Dy Dy6 1 0.75 0.87 0.82 1.0\n Dy Dy7 1 0.25 0.13 0.18 1.0\n Ni Ni0 1 0.25 0.87 0.54 1.0\n Ni Ni1 1 0.75 0.13 0.46 1.0\n Ni Ni2 1 0.75 0.37 0.96 1.0\n Ni Ni3 1 0.25 0.63 0.04 1.0\n", "composition": "Dy4Ni4", "crystal_llm_rep": "4.2 5.4 7.0\n90 90 90\nDy\n0.25 0.37 0.68\nDy\n0.75 0.63 0.32\nDy\n0.75 0.87 0.82\nDy\n0.25 0.13 0.18\nNi\n0.25 0.87 0.54\nNi\n0.75 0.13 0.46\nNi\n0.75 0.37 0.96\nNi\n0.25 0.63 0.04", "composition_energy": 0.088, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04413", "zmatrix": "Er\nEr 1 3.7\nGe 1 2.9 2 51\nGe 2 2.9 1 51 3 -180", "atoms_params": {}, "local_env": "Cmcm\nGe (2c) [Er]12[Er@]34[Er@]51[Er]162[Ge@@]25[Ge@@]53[Er@@]36[Er@@]61[Ge@@]42[Er@@]536\nEr (2c) [Ge][Er]123([Ge][Ge][Ge]1)[Ge][Ge]3[Ge]2", "cif_p1": "data_ErGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 4.25\n_cell_length_c 5.73\n_cell_angle_alpha 111.76\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErGe\n_chemical_formula_sum 'Er2 Ge2'\n_cell_volume 88.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er2 1 0.25 0.86 0.72 1.0\n Er Er3 1 0.75 0.14 0.28 1.0\n Ge Ge0 1 0.25 0.59 0.17 1.0\n Ge Ge1 1 0.75 0.41 0.83 1.0\n", "composition": "Er2Ge2", "crystal_llm_rep": "3.9 4.2 5.7\n111 90 90\nEr\n0.25 0.86 0.72\nEr\n0.75 0.14 0.28\nGe\n0.25 0.59 0.17\nGe\n0.75 0.41 0.83", "composition_energy": 0.772, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04427", "zmatrix": "Li\nPd 1 2.6", "atoms_params": {}, "local_env": "P-6m2\nLi (1a) [Li][Pd]1([Li])[Pd]([Pd]1([Li])[Li])([Li])[Li].[Li][Pd]1[Pd][Pd]1\nPd (1d) [Li][Pd]1[Pd]=[Pd][Pd]([Pd]([Pd]1[Li])[Li])([Li])[Li].[Li][Pd]", "cif_p1": "data_LiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.8\n_cell_length_b 2.8\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPd\n_chemical_formula_sum 'Li1 Pd1'\n_cell_volume 28.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.33 0.67 0.5 1.0\n", "composition": "LiPd", "crystal_llm_rep": "2.8 2.8 4.2\n90 90 120\nLi\n0.00 0.00 0.00\nPd\n0.33 0.67 0.50", "composition_energy": 0.07300000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04434", "zmatrix": "Zr\nRu 1 2.8", "atoms_params": {}, "local_env": "Pm-3m\nRu (1a) [Ru@@]123[Zr@]45[Zr@]61[Ru@@]14[Zr]4789[Ru@@]%106[Zr]6%112[Zr]2%123[Ru@]35[Zr]5%1317[Ru]14%11%12[Zr]4735[Ru@]62[Zr]8%1014[Ru@]9%137\nZr (1b) [Zr@]123[Ru]4567[Ru]89%101[Ru]1%11%123[Ru]3%1324[Zr]2581[Ru]1458[Zr@]63[Ru]365[Zr@@]%12%13[Ru@]53[Zr@@]%10%11[Ru]24([Zr@@]791)[Zr@]865", "cif_p1": "data_ZrRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 3.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrRu\n_chemical_formula_sum 'Zr1 Ru1'\n_cell_volume 35.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Ru Ru1 1 0.0 0.0 0.0 1.0\n", "composition": "RuZr", "crystal_llm_rep": "3.3 3.3 3.3\n90 90 90\nZr\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00", "composition_energy": 0.125, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04437", "zmatrix": "Dy\nPt 1 2.9\nPt 1 2.9 2 60\nPt 1 2.9 2 60 3 71", "atoms_params": {}, "local_env": "Pm-3m\nDy (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Dy]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt]1234[Pt@]56[Dy]7893[Pt]3%10%114[Dy]4%12%132[Pt@@]21[Pt@@]15[Dy]5%1467[Dy]6421[Pt]1%10%13[Pt]83%12[Pt]9%115[Pt@]%1461", "cif_p1": "data_DyPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyPt3\n_chemical_formula_sum 'Dy1 Pt3'\n_cell_volume 70.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", "composition": "DyPt3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nDy\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", "composition_energy": 0.247, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04451", "zmatrix": "Mn\nPt 1 3.6\nPt 1 3.5 2 59\nPt 2 3.5 1 59 3 115\nO 1 2.5 3 93 4 145\nO 2 2.0 4 31 1 -43\nO 1 2.5 5 64 6 -180\nO 2 2.0 3 31 1 43\nO 4 2.1 1 37 7 -42\nO 3 2.1 1 37 8 176", "atoms_params": {}, "local_env": "Cmmm\nMn (1a) [O][Mn]([O])([O])([O])([O])([O])([O])[O]\nPt (1b) [O][Pt]([O])([O])[O]\nPt (2f) [O][Pt]([O])([O])([O])([O])[O]\nO (2j) [Mn]1O[Pt]2O[Mn]O[Pt](O1)O2\nO (4p) [Mn]O[Pt]O[Pt].[Pt]", "cif_p1": "data_Mn(PtO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.24\n_cell_length_b 6.23\n_cell_length_c 6.23\n_cell_angle_alpha 109.04\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(PtO2)3\n_chemical_formula_sum 'Mn1 Pt3 O6'\n_cell_volume 118.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn6 1 0.0 0.5 0.5 1.0\n Pt Pt7 1 0.0 0.0 0.0 1.0\n Pt Pt8 1 0.5 0.5 0.0 1.0\n Pt Pt9 1 0.5 0.0 0.5 1.0\n O O0 1 0.0 0.92 0.66 1.0\n O O1 1 0.0 0.08 0.34 1.0\n O O2 1 0.0 0.66 0.92 1.0\n O O3 1 0.0 0.34 0.08 1.0\n O O4 1 0.5 0.35 0.65 1.0\n O O5 1 0.5 0.65 0.35 1.0\n", "composition": "MnO6Pt3", "crystal_llm_rep": "3.2 6.2 6.2\n109 90 90\nMn\n0.00 0.50 0.50\nPt\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nO\n0.00 0.92 0.66\nO\n0.00 0.08 0.34\nO\n0.00 0.66 0.92\nO\n0.00 0.34 0.08\nO\n0.50 0.35 0.65\nO\n0.50 0.65 0.35", "composition_energy": 0.613, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04452", "zmatrix": "Rb\nRb 1 4.6\nRb 2 3.8 1 119\nRb 2 3.8 1 61 3 180\nNb 2 3.8 3 73 4 -34\nNb 2 3.8 1 57 4 88\nNb 4 3.7 1 57 2 131\nNb 3 3.7 2 108 5 103\nO 6 1.8 2 44 4 23\nO 5 1.8 2 44 3 -23\nO 7 1.8 4 53 1 -68\nO 8 1.8 3 53 10 69\nO 7 2.0 1 46 11 -134\nO 8 2.0 12 96 3 54\nO 2 2.8 3 54 9 -32\nO 2 2.8 4 54 10 32\nO 5 2.1 16 45 10 125\nO 6 2.1 15 45 9 -125\nO 7 2.1 13 91 11 102\nO 8 2.1 14 91 12 -102", "atoms_params": {}, "local_env": "P-1\nRb (1e) [O][Rb].[O].[O].[O].[O].[O]\nRb (1h) [O][Rb].[O].[O].[O].[O].[O]\nO (2i) O=[Nb]\nO (2i) O=[Nb]\nO (2i) [Nb]O[Nb]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]\nO (2i) [O][Nb]1O[Nb]O[Nb]O[Nb]O1\nO (2i) [O][Nb]O[Nb]\nO (2i) [O][Nb]O[Nb]\nRb (2i) [O][Rb].[O].[O].[O].[O].[O].[O].[O]", "cif_p1": "data_RbNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 8.62\n_cell_length_c 9.17\n_cell_angle_alpha 115.04\n_cell_angle_beta 93.48\n_cell_angle_gamma 94.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNbO3\n_chemical_formula_sum 'Rb4 Nb4 O12'\n_cell_volume 367.76\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb12 1 0.5 0.5 0.0 1.0\n Rb Rb13 1 0.5 0.5 0.5 1.0\n Rb Rb14 1 0.91 0.2 0.6 1.0\n Rb Rb15 1 0.09 0.8 0.4 1.0\n Nb Nb16 1 1.0 0.78 0.86 1.0\n Nb Nb17 1 0.0 0.22 0.14 1.0\n Nb Nb18 1 0.47 0.99 0.19 1.0\n Nb Nb19 1 0.53 0.01 0.81 1.0\n O O0 1 0.15 0.44 0.23 1.0\n O O1 1 0.85 0.56 0.77 1.0\n O O2 1 0.6 0.89 0.31 1.0\n O O3 1 0.4 0.11 0.69 1.0\n O O4 1 0.22 0.78 0.04 1.0\n O O5 1 0.78 0.22 0.96 1.0\n O O6 1 0.72 0.22 0.27 1.0\n O O7 1 0.28 0.78 0.73 1.0\n O O8 1 0.79 0.87 0.7 1.0\n O O9 1 0.21 0.13 0.3 1.0\n O O10 1 0.74 0.92 0.01 1.0\n O O11 1 0.26 0.08 0.99 1.0\n", "composition": "Nb4O12Rb4", "crystal_llm_rep": "5.2 8.6 9.2\n115 93 94\nRb\n0.50 0.50 0.00\nRb\n0.50 0.50 0.50\nRb\n0.91 0.20 0.60\nRb\n0.09 0.80 0.40\nNb\n1.00 0.78 0.86\nNb\n0.00 0.22 0.14\nNb\n0.47 0.99 0.19\nNb\n0.53 0.01 0.81\nO\n0.15 0.44 0.23\nO\n0.85 0.56 0.77\nO\n0.60 0.89 0.31\nO\n0.40 0.11 0.69\nO\n0.22 0.78 0.04\nO\n0.78 0.22 0.96\nO\n0.72 0.22 0.27\nO\n0.28 0.78 0.73\nO\n0.79 0.87 0.70\nO\n0.21 0.13 0.30\nO\n0.74 0.92 0.01\nO\n0.26 0.08 0.99", "composition_energy": 1.1160000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04458", "zmatrix": "Tm\nNi 1 3.2\nNi 2 2.9 1 63\nGe 2 2.3 3 53 1 -80\nGe 3 2.3 2 53 1 -100", "atoms_params": {}, "local_env": "I4/mmm\nTm (1a) [Ge]12[Ni@]34[Ni@@]51[Ni@@]16[Ni@]73[Ge@]34[Tm]489%10[Ge@]%112[Ni@@]2%12[Ni@]%13%11[Ge@@]39[Ni@@]3%13[Ni@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nNi (2d) [Tm][Ni]1[Ge@]23[Tm][Ge@]45[Ni]6783[Ge@@]1([Tm][Ge@]8([Ni]26)[Ni]5)[Ni]47.[Tm]\nGe (2e) [Ge]123[Ni]456[Ni]781[Ni]192[Ni]234[Tm]345[Tm]567[Tm]681[Tm]923[Ge]456", "cif_p1": "data_Tm(NiGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 5.66\n_cell_angle_alpha 110.89\n_cell_angle_beta 110.89\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tm(NiGe)2\n_chemical_formula_sum 'Tm1 Ni2 Ge2'\n_cell_volume 79.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm4 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.25 0.75 0.5 1.0\n Ni Ni1 1 0.75 0.25 0.5 1.0\n Ge Ge2 1 0.63 0.63 0.25 1.0\n Ge Ge3 1 0.37 0.37 0.75 1.0\n", "composition": "Ge2Ni2Tm", "crystal_llm_rep": "4.0 4.0 5.7\n110 110 90\nTm\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nGe\n0.63 0.63 0.25\nGe\n0.37 0.37 0.75", "composition_energy": 0.794, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04465", "zmatrix": "Mg\nIn 1 4.5\nIn 2 4.5 1 60\nTe 2 2.9 1 85 3 88\nTe 2 2.9 3 38 4 -135\nTe 3 2.9 4 52 5 -151\nTe 5 4.1 2 94 3 -95", "atoms_params": {}, "local_env": "Cm\nTe (1a) [Mg][Te][In].[In]\nTe (1a) [Mg][Te][In].[In]\nMg (1a) [Te][Mg][Te].[Te].[Te]\nTe (2b) [Mg][Te][In].[In]\nIn (2b) [Te][In]([Te])[Te].[Te]", "cif_p1": "data_Mg(InTe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.34\n_cell_length_b 6.34\n_cell_length_c 7.79\n_cell_angle_alpha 114.1\n_cell_angle_beta 114.1\n_cell_angle_gamma 89.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(InTe2)2\n_chemical_formula_sum 'Mg1 In2 Te4'\n_cell_volume 255.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg2 1 1.0 1.0 1.0 1.0\n In In0 1 0.25 0.75 0.5 1.0\n In In1 1 0.75 0.25 0.5 1.0\n Te Te3 1 0.16 0.61 0.78 1.0\n Te Te4 1 0.39 0.39 0.22 1.0\n Te Te5 1 0.61 0.16 0.78 1.0\n Te Te6 1 0.84 0.84 0.23 1.0\n", "composition": "In2MgTe4", "crystal_llm_rep": "6.3 6.3 7.8\n114 114 89\nMg\n1.00 1.00 1.00\nIn\n0.25 0.75 0.50\nIn\n0.75 0.25 0.50\nTe\n0.16 0.61 0.78\nTe\n0.39 0.39 0.22\nTe\n0.61 0.16 0.78\nTe\n0.84 0.84 0.23", "composition_energy": 2.9010000000000002, "geometry_energy": 0.8571428571428571}, {"mbid": "mb-log-gvrh-04469", "zmatrix": "Pu\nPu 1 5.0\nBr 1 3.0 2 36\nBr 2 3.0 1 36 3 180\nBr 2 2.9 3 75 4 88\nBr 1 2.9 4 75 3 -88\nBr 1 3.0 3 67 6 85\nBr 2 3.0 4 67 5 -85", "atoms_params": {}, "local_env": "Cmcm\nPu (2c) Br[Pu](Br)(Br)(Br)(Br)Br.[Br].[Br]\nBr (2c) Br[Pu]([Pu](Br)(Br)(Br)Br)(Br)Br\nBr (4f) Br[Pu](Br)(Br)Br.Br[Pu][Pu](Br)(Br)Br", "cif_p1": "data_PuBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 7.57\n_cell_length_c 9.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuBr3\n_chemical_formula_sum 'Pu2 Br6'\n_cell_volume 271.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu6 1 0.74 0.48 0.25 1.0\n Pu Pu7 1 0.26 0.52 0.75 1.0\n Br Br0 1 0.34 0.68 0.43 1.0\n Br Br1 1 0.66 0.32 0.57 1.0\n Br Br2 1 0.9 0.8 0.75 1.0\n Br Br3 1 0.1 0.2 0.25 1.0\n Br Br4 1 0.34 0.68 0.07 1.0\n Br Br5 1 0.66 0.32 0.93 1.0\n", "composition": "Br6Pu2", "crystal_llm_rep": "4.0 7.6 9.2\n90 90 105\nPu\n0.74 0.48 0.25\nPu\n0.26 0.52 0.75\nBr\n0.34 0.68 0.43\nBr\n0.66 0.32 0.57\nBr\n0.90 0.80 0.75\nBr\n0.10 0.20 0.25\nBr\n0.34 0.68 0.07\nBr\n0.66 0.32 0.93", "composition_energy": 1.5379999999999998, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-04483", "zmatrix": "Ge\nGe 1 3.9\nGe 1 4.3 2 63\nPd 1 2.7 3 68 2 158\nPd 3 2.7 1 38 2 -49\nPd 2 2.7 5 83 3 62\nPd 2 2.5 3 32 6 -82\nPd 1 2.5 2 39 5 -112\nPd 1 2.5 3 32 4 82", "atoms_params": {}, "local_env": "P-62m\nGe (1b) [Ge@]123[Pd]456[Pd]783[Pd@]34[Pd]491[Pd]123[Pd@]29[Pd@@]64[Pd@@]57[Pd@@]812\nGe (2c) [Pd]1[Pd]234[Pd][Pd]561[Ge]14[Pd]6[Pd]1([Pd]2)([Pd]3)[Pd]5\nPd (3f) [Pd][Pd]1234[Ge]5[Pd][Ge@]64[Pd]2[Ge@]3([Pd]5)[Pd][Ge]1[Pd]6\nPd (3g) [Pd]1[Ge]2[Pd]3[Pd]4[Ge]1[Pd]152[Ge]2[Pd]5[Ge]1[Pd]1[Ge@]34[Pd]21", "cif_p1": "data_GePd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.76\n_cell_length_b 6.76\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePd2\n_chemical_formula_sum 'Ge3 Pd6'\n_cell_volume 139.59\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.67 0.33 0.0 1.0\n Ge Ge1 1 0.33 0.67 0.0 1.0\n Ge Ge2 1 0.0 0.0 0.5 1.0\n Pd Pd3 1 0.61 0.0 0.5 1.0\n Pd Pd4 1 0.39 0.39 0.5 1.0\n Pd Pd5 1 0.0 0.61 0.5 1.0\n Pd Pd6 1 0.0 0.27 0.0 1.0\n Pd Pd7 1 0.73 0.73 0.0 1.0\n Pd Pd8 1 0.27 0.0 0.0 1.0\n", "composition": "Ge3Pd6", "crystal_llm_rep": "6.8 6.8 3.5\n90 90 119\nGe\n0.67 0.33 0.00\nGe\n0.33 0.67 0.00\nGe\n0.00 0.00 0.50\nPd\n0.61 0.00 0.50\nPd\n0.39 0.39 0.50\nPd\n0.00 0.61 0.50\nPd\n0.00 0.27 0.00\nPd\n0.73 0.73 0.00\nPd\n0.27 0.00 0.00", "composition_energy": 1.4250000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04486", "zmatrix": "Sc\nSc 1 3.2\nSc 2 3.2 1 60\nTl 1 3.2 2 60 3 -71\nC 1 2.3 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [Tl]12[Sc]345[Sc]671[Sc@@]15[Sc@]58[Sc@]94[Sc]423[Sc@@]26[Sc@@]37[Sc@@]18[Sc@]13[Sc@]42[Sc@@]591\nC (1b) [Sc]C1([Sc])[Sc][Sc][Sc][Sc]1\nSc (3c) [C][Sc][C]", "cif_p1": "data_Sc3TlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3TlC\n_chemical_formula_sum 'Sc3 Tl1 C1'\n_cell_volume 94.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.0 0.5 0.5 1.0\n Sc Sc2 1 0.5 0.5 0.0 1.0\n Sc Sc3 1 0.5 0.0 0.5 1.0\n Tl Tl4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", "composition": "CSc3Tl", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nSc\n0.50 0.00 0.50\nTl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", "composition_energy": 0.8420000000000001, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04495", "zmatrix": "Sr\nSr 1 6.6\nSr 1 3.4 2 58\nSr 2 3.4 1 58 3 -180\nPb 4 3.7 3 29 1 90\nPb 4 3.7 2 76 5 118\nO 1 2.5 5 73 4 -80\nO 2 2.5 5 73 3 -80\nO 5 2.2 3 42 1 54\nO 5 2.2 4 42 2 54\nO 5 2.3 4 46 1 5\nO 5 2.3 3 46 2 5\nO 6 2.3 2 27 4 -82\nO 1 2.5 3 56 9 -110", "atoms_params": {}, "local_env": "Pbam\nPb (2a) [O][Pb]([O])([O])[O].[O].[O]\nO (4g) [Sr][Sr][Sr][Sr]O[Pb]\nSr (4h) [O][Sr][O].[O].[O].[O].[O].[O]\nO (4h) [Sr][Sr][Pb]1O[Pb][Sr]1", "cif_p1": "data_Sr2PbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 6.24\n_cell_length_c 10.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2PbO4\n_chemical_formula_sum 'Sr4 Pb2 O8'\n_cell_volume 227.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.5 0.43 0.82 1.0\n Sr Sr9 1 0.5 0.57 0.18 1.0\n Sr Sr10 1 0.5 0.93 0.68 1.0\n Sr Sr11 1 0.5 0.07 0.32 1.0\n Pb Pb12 1 0.0 0.5 0.5 1.0\n Pb Pb13 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.14 0.81 1.0\n O O1 1 0.0 0.86 0.19 1.0\n O O2 1 0.0 0.64 0.69 1.0\n O O3 1 0.0 0.36 0.31 1.0\n O O4 1 0.5 0.27 0.55 1.0\n O O5 1 0.5 0.73 0.45 1.0\n O O6 1 0.5 0.23 0.05 1.0\n O O7 1 0.5 0.77 0.95 1.0\n", "composition": "O8Pb2Sr4", "crystal_llm_rep": "3.6 6.2 10.2\n90 90 90\nSr\n0.50 0.43 0.82\nSr\n0.50 0.57 0.18\nSr\n0.50 0.93 0.68\nSr\n0.50 0.07 0.32\nPb\n0.00 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.00 0.14 0.81\nO\n0.00 0.86 0.19\nO\n0.00 0.64 0.69\nO\n0.00 0.36 0.31\nO\n0.50 0.27 0.55\nO\n0.50 0.73 0.45\nO\n0.50 0.23 0.05\nO\n0.50 0.77 0.95", "composition_energy": 2.7460000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04496", "zmatrix": "Na\nNa 1 3.9\nZn 1 3.4 2 95\nZn 3 3.2 1 63 2 -93\nSb 3 2.8 4 56 2 -25\nSb 1 3.3 2 53 5 180", "atoms_params": {}, "local_env": "P4/nmm\nZn (2a) [Zn]1[Sb]2[Zn][Sb]3[Zn@@]42[Sb]1[Zn][Sb]4[Zn]3.[Na].[Na].[Na].[Na]\nNa (2c) [Na][Sb]1[Zn][Sb]([Na])[Zn][Sb]([Zn][Sb]([Zn]1)[Na])[Na].[Na][Sb]\nSb (2c) [Zn][Sb]([Zn])[Zn].[Na].[Na].[Na].[Na].[Na].[Zn]", "cif_p1": "data_NaZnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaZnSb\n_chemical_formula_sum 'Na2 Zn2 Sb2'\n_cell_volume 150.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.75 0.34 1.0\n Na Na1 1 0.25 0.25 0.66 1.0\n Zn Zn2 1 0.25 0.75 0.0 1.0\n Zn Zn3 1 0.75 0.25 0.0 1.0\n Sb Sb4 1 0.25 0.25 0.22 1.0\n Sb Sb5 1 0.75 0.75 0.78 1.0\n", "composition": "Na2Sb2Zn2", "crystal_llm_rep": "4.5 4.5 7.6\n90 90 90\nNa\n0.75 0.75 0.34\nNa\n0.25 0.25 0.66\nZn\n0.25 0.75 0.00\nZn\n0.75 0.25 0.00\nSb\n0.25 0.25 0.22\nSb\n0.75 0.75 0.78", "composition_energy": 1.206, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04497", "zmatrix": "Y\nCo 1 2.9\nC 2 2.0 1 138\nC 3 1.4 2 70 1 -114", "atoms_params": {}, "local_env": "Amm2\nY (1a) [Co]1[C][C]2[Y]345([C]1[Co][C]3[Co]2)[C]1[C][Co][C]4[Co][C]5[Co]1\nCo (1b) [C][C][Co]([C])[C]\nC (2e) [C][C]", "cif_p1": "data_YCoC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 106.05\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCoC2\n_chemical_formula_sum 'Y1 Co1 C2'\n_cell_volume 48.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y3 1 0.0 1.0 0.0 1.0\n Co Co2 1 0.5 0.61 0.39 1.0\n C C0 1 0.5 0.15 0.54 1.0\n C C1 1 0.5 0.46 0.85 1.0\n", "composition": "C2CoY", "crystal_llm_rep": "3.6 3.8 3.8\n106 90 90\nY\n0.00 1.00 0.00\nCo\n0.50 0.61 0.39\nC\n0.50 0.15 0.54\nC\n0.50 0.46 0.85", "composition_energy": 0.296, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-04516", "zmatrix": "Ca\nCa 1 3.6\nAu 2 3.3 1 57\nAu 1 3.3 2 57 3 -180\nAu 4 2.8 2 64 1 78\nAu 3 2.8 1 64 2 -78", "atoms_params": {}, "local_env": "Imma\nCa (2e) [Ca]1[Au]2[Au][Au]3[Au]4[Au][Au]1[Au]1[Ca][Au@]54[Au]1[Au]1[Au]2[Ca][Au@]351\nAu (4h) [Ca]1[Au]2[Ca][Au@@]34[Au]562([Au@@]1([Ca][Au]6[Ca]5)[Ca]3)[Ca]4", "cif_p1": "data_CaAu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 5.96\n_cell_length_c 5.96\n_cell_angle_alpha 73.62\n_cell_angle_beta 66.82\n_cell_angle_gamma 66.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAu2\n_chemical_formula_sum 'Ca2 Au4'\n_cell_volume 138.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.54 0.71 0.21 1.0\n Ca Ca1 1 0.46 0.29 0.79 1.0\n Au Au2 1 0.16 0.3 0.38 1.0\n Au Au3 1 0.84 0.7 0.62 1.0\n Au Au4 1 0.16 0.88 0.8 1.0\n Au Au5 1 0.84 0.12 0.2 1.0\n", "composition": "Au4Ca2", "crystal_llm_rep": "4.7 6.0 6.0\n73 66 66\nCa\n0.54 0.71 0.21\nCa\n0.46 0.29 0.79\nAu\n0.16 0.30 0.38\nAu\n0.84 0.70 0.62\nAu\n0.16 0.88 0.80\nAu\n0.84 0.12 0.20", "composition_energy": 0.6320000000000001, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-04520", "zmatrix": "In\nIn 1 7.3\nIn 1 3.8 2 36\nIn 2 3.8 3 63 1 0\nPd 2 2.8 4 50 3 63\nPd 1 2.8 3 50 4 -63\nPd 3 2.8 5 49 2 -50\nPd 4 2.8 6 49 1 50\nPd 4 2.7 5 63 2 61\nPd 3 2.7 6 63 1 -61\nPd 3 2.7 2 30 4 -47\nPd 4 2.7 1 30 3 47", "atoms_params": {}, "local_env": "Pnma\nPd (4c) [In]1[Pd]2[Pd]3[In]4[Pd]5[Pd@]61[In]1[Pd]7846[In]2[Pd@@]23[Pd]7[Pd@]51[In]82\nPd (4c) [Pd]12[In]3[Pd]456[Pd@@]73[In]3[Pd]89%104[Pd]1[Pd]([In]28)[In]5[Pd@]16[Pd]739[In]%101\nIn (4c) [Pd]1[Pd]2[Pd@]34[Pd]562[Pd]1[Pd@]15[Pd@@]24[Pd@@]43[In]6[Pd@@]12[Pd]4", "cif_p1": "data_InPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 5.72\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPd2\n_chemical_formula_sum 'In4 Pd8'\n_cell_volume 205.13\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In8 1 0.25 0.32 0.1 1.0\n In In9 1 0.75 0.68 0.9 1.0\n In In10 1 0.25 0.82 0.4 1.0\n In In11 1 0.75 0.18 0.6 1.0\n Pd Pd0 1 0.25 0.43 0.77 1.0\n Pd Pd1 1 0.75 0.57 0.23 1.0\n Pd Pd2 1 0.25 0.93 0.73 1.0\n Pd Pd3 1 0.75 0.07 0.27 1.0\n Pd Pd4 1 0.75 0.16 0.93 1.0\n Pd Pd5 1 0.25 0.84 0.07 1.0\n Pd Pd6 1 0.75 0.66 0.57 1.0\n Pd Pd7 1 0.25 0.34 0.43 1.0\n", "composition": "In4Pd8", "crystal_llm_rep": "4.3 5.7 8.4\n90 90 90\nIn\n0.25 0.32 0.10\nIn\n0.75 0.68 0.90\nIn\n0.25 0.82 0.40\nIn\n0.75 0.18 0.60\nPd\n0.25 0.43 0.77\nPd\n0.75 0.57 0.23\nPd\n0.25 0.93 0.73\nPd\n0.75 0.07 0.27\nPd\n0.75 0.16 0.93\nPd\n0.25 0.84 0.07\nPd\n0.75 0.66 0.57\nPd\n0.25 0.34 0.43", "composition_energy": 2.7800000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04522", "zmatrix": "Ba\nSm 1 7.2\nSm 2 3.7 1 18\nCo 2 3.1 3 85 1 -165\nO 3 2.5 1 52 2 -40\nO 4 2.3 2 53 3 -107\nO 4 2.3 3 1 2 51\nO 2 2.3 3 41 5 44\nO 4 1.9 6 90 7 -90", "atoms_params": {}, "local_env": "Immm\nBa (1b) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1c) O1[Co]2[Sm][Co]1[Sm]2\nCo (1d) [O][Co]([O])([O])([O])([O])[O]\nSm (2i) [O][Sm]([O])([O])([O])([O])[O].[O]\nO (4l) O1[Sm]O[Co]23([Ba]1)[Ba][Sm]3[Sm]2", "cif_p1": "data_BaSm2CoO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 5.94\n_cell_length_c 6.88\n_cell_angle_alpha 115.59\n_cell_angle_beta 106.11\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSm2CoO5\n_chemical_formula_sum 'Ba1 Sm2 Co1 O5'\n_cell_volume 134.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 1.0 0.0 1.0 1.0\n Sm Sm1 1 0.2 0.7 0.41 1.0\n Sm Sm2 1 0.8 0.3 0.59 1.0\n Co Co3 1 0.5 0.5 0.0 1.0\n O O4 1 0.35 0.11 0.7 1.0\n O O5 1 0.65 0.89 0.3 1.0\n O O6 1 0.65 0.41 0.3 1.0\n O O7 1 0.35 0.59 0.7 1.0\n O O8 1 1.0 0.5 0.0 1.0\n", "composition": "BaCoO5Sm2", "crystal_llm_rep": "3.8 5.9 6.9\n115 106 89\nBa\n1.00 0.00 1.00\nSm\n0.20 0.70 0.41\nSm\n0.80 0.30 0.59\nCo\n0.50 0.50 0.00\nO\n0.35 0.11 0.70\nO\n0.65 0.89 0.30\nO\n0.65 0.41 0.30\nO\n0.35 0.59 0.70\nO\n1.00 0.50 0.00", "composition_energy": 0.6940000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04525", "zmatrix": "Pd\nSe 1 4.2\nSe 1 2.4 2 86\nBr 1 2.5 3 77 2 -47\nBr 2 3.1 3 41 1 -118\nBr 2 2.4 4 88 5 -162\nBr 3 2.4 1 98 4 88\nBr 2 2.4 6 100 5 -128\nBr 3 2.4 7 100 5 139", "atoms_params": {}, "local_env": "P-1\nPd (1g) [Se][Pd](Br)(Br)[Se]\nSe (2i) Br[Se]Br.Br[Pd].[Br]\nBr (2i) [Se]Br\nBr (2i) [Se]Br\nBr (2i) [Se][Pd]Br.[Se]", "cif_p1": "data_Pd(SeBr3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 7.4\n_cell_length_c 9.37\n_cell_angle_alpha 106.47\n_cell_angle_beta 95.81\n_cell_angle_gamma 91.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd(SeBr3)2\n_chemical_formula_sum 'Pd1 Se2 Br6'\n_cell_volume 332.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd8 1 0.0 0.5 0.5 1.0\n Se Se0 1 0.69 0.29 0.3 1.0\n Se Se1 1 0.31 0.71 0.7 1.0\n Br Br2 1 0.31 0.62 0.35 1.0\n Br Br3 1 0.69 0.38 0.65 1.0\n Br Br4 1 0.75 0.33 0.07 1.0\n Br Br5 1 0.08 1.0 0.71 1.0\n Br Br6 1 0.92 0.0 0.29 1.0\n Br Br7 1 0.25 0.67 0.93 1.0\n", "composition": "Br6PdSe2", "crystal_llm_rep": "5.0 7.4 9.4\n106 95 91\nPd\n0.00 0.50 0.50\nSe\n0.69 0.29 0.30\nSe\n0.31 0.71 0.70\nBr\n0.31 0.62 0.35\nBr\n0.69 0.38 0.65\nBr\n0.75 0.33 0.07\nBr\n0.08 1.00 0.71\nBr\n0.92 0.00 0.29\nBr\n0.25 0.67 0.93", "composition_energy": 2.1359999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04528", "zmatrix": "In\nAg 1 9.6\nO 1 7.5 2 180\nO 2 2.1 1 0 3 -90", "atoms_params": {}, "local_env": "R-3m\nAg (1a) [O][Ag][O]\nIn (1b) [O][In]([O])[O].[O].[O].[O]\nO (2c) [Ag]O[In].[In].[In]", "cif_p1": "data_InAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.68\n_cell_length_b 6.68\n_cell_length_c 6.68\n_cell_angle_alpha 28.87\n_cell_angle_beta 28.87\n_cell_angle_gamma 28.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAgO2\n_chemical_formula_sum 'In1 Ag1 O2'\n_cell_volume 61.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In3 1 0.5 0.5 0.5 1.0\n Ag Ag2 1 0.0 0.0 0.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O1 1 0.11 0.11 0.11 1.0\n", "composition": "AgInO2", "crystal_llm_rep": "6.7 6.7 6.7\n28 28 28\nIn\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", "composition_energy": 0.7550000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04539", "zmatrix": "Sm\nSm 1 4.0\nSm 1 4.0 2 155\nSn 3 3.3 1 55 2 50\nSn 1 3.3 4 96 2 -103\nSn 2 3.3 4 24 1 160\nPt 5 2.9 4 30 1 113\nPt 4 2.8 6 53 1 71\nPt 5 2.9 6 30 1 -113", "atoms_params": {}, "local_env": "P-62m\nPt (1a) [Sn]12[Sm@]34[Sn]5[Sm@@]61[Sn]1[Pt]7825[Sn]3[Sm@]1([Sn]47)[Sn]68\nPt (2d) [Sm]1234[Sn@]56[Sm]7891[Pt]1%1046[Sm]46%113[Sm]325[Sm@@]8([Sm@@]74[Sn@@]916)[Sn@]%10%113\nSm (3f) [Sn]1[Pt]2[Sn][Pt]345[Sm]672([Pt]1[Sn]3)[Sn]([Pt]6[Sn]5)[Pt]7[Sn]4\nSn (3g) [Sn]123[Pt]456[Sm]789[Pt]%10%113[Sm]3%12%13[Pt]%14%151[Sm]15([Sm]547[Pt]42([Sm]%12%151[Sn]%10%134)[Sn]9%115)[Sm]683%14", "cif_p1": "data_SmSnPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmSnPt\n_chemical_formula_sum 'Sm3 Sn3 Pt3'\n_cell_volume 205.42\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm3 1 0.41 0.41 0.0 1.0\n Sm Sm4 1 0.59 0.0 0.0 1.0\n Sm Sm5 1 0.0 0.59 0.0 1.0\n Sn Sn0 1 0.0 0.26 0.5 1.0\n Sn Sn1 1 0.74 0.74 0.5 1.0\n Sn Sn2 1 0.26 0.0 0.5 1.0\n Pt Pt6 1 0.33 0.67 0.5 1.0\n Pt Pt7 1 0.0 0.0 0.0 1.0\n Pt Pt8 1 0.67 0.33 0.5 1.0\n", "composition": "Pt3Sm3Sn3", "crystal_llm_rep": "7.6 7.6 4.1\n90 90 119\nSm\n0.41 0.41 0.00\nSm\n0.59 0.00 0.00\nSm\n0.00 0.59 0.00\nSn\n0.00 0.26 0.50\nSn\n0.74 0.74 0.50\nSn\n0.26 0.00 0.50\nPt\n0.33 0.67 0.50\nPt\n0.00 0.00 0.00\nPt\n0.67 0.33 0.50", "composition_energy": 1.965, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04552", "zmatrix": "Nd\nNd 1 3.6\nNd 1 3.6 2 60\nIn 1 3.6 2 60 3 71\nN 1 2.5 2 45 3 -55", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [In]12[Nd]345[Nd]671[Nd@@]15[Nd@@]58[Nd@]94[Nd]423[Nd@]26[Nd@@]37[Nd@]18[Nd@@]13[Nd@@]42[Nd@]591\nN (1b) [N@@]123[Nd]456[Nd]781[Nd]124[Nd@@]26[Nd]357[Nd@@]812\nNd (3c) [N][Nd][N]", "cif_p1": "data_Nd3InN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd3InN\n_chemical_formula_sum 'Nd3 In1 N1'\n_cell_volume 128.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd2 1 0.5 0.5 0.0 1.0\n Nd Nd3 1 0.0 0.5 0.5 1.0\n Nd Nd4 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", "composition": "InNNd3", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nNd\n0.50 0.50 0.00\nNd\n0.00 0.50 0.50\nNd\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", "composition_energy": 0.698, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04568", "zmatrix": "Nb\nNb 1 5.1\nNb 1 3.5 2 105\nNb 2 3.5 3 46 1 -180\nSi 1 2.7 3 52 4 -94\nSi 2 2.7 1 22 5 -37\nSi 4 2.7 2 52 6 117\nSi 3 2.7 4 22 7 37\nPd 6 2.4 1 68 5 -96\nPd 5 2.4 8 30 6 -43\nPd 7 2.4 6 30 8 43\nPd 8 2.4 4 68 7 96", "atoms_params": {}, "local_env": "Pnma\nSi (4c) [Nb@]123[Pd]456[Nb]781[Pd]193[Si]3%1068[Pd]624[Nb@]21[Pd]1%106[Nb]573[Nb@]921\nNb (4c) [Pd]12[Nb@@]34[Si]562[Nb]2789[Si@@]%101[Pd]1[Si@@]42[Pd@]23[Nb@]35[Pd@@]67[Si@]49[Pd@]%101[Pd]4[Si@]823\nPd (4c) [Si]1234[Nb@]56[Nb@@]73[Si]389[Nb@@]%102[Nb@@]21[Nb]1%116[Si]6%125[Pd]5%1343[Si]321[Pd]8%105[Nb]%11%123[Pd]796%13", "cif_p1": "data_NbSiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 6.48\n_cell_length_c 7.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSiPd\n_chemical_formula_sum 'Nb4 Si4 Pd4'\n_cell_volume 184.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.75 0.53 0.17 1.0\n Nb Nb5 1 0.25 0.97 0.67 1.0\n Nb Nb6 1 0.75 0.03 0.33 1.0\n Nb Nb7 1 0.25 0.47 0.83 1.0\n Si Si0 1 0.25 0.23 0.13 1.0\n Si Si1 1 0.25 0.73 0.37 1.0\n Si Si2 1 0.75 0.77 0.87 1.0\n Si Si3 1 0.75 0.27 0.63 1.0\n Pd Pd8 1 0.25 0.85 0.06 1.0\n Pd Pd9 1 0.25 0.35 0.44 1.0\n Pd Pd10 1 0.75 0.65 0.56 1.0\n Pd Pd11 1 0.75 0.15 0.94 1.0\n", "composition": "Nb4Pd4Si4", "crystal_llm_rep": "3.8 6.5 7.5\n90 90 90\nNb\n0.75 0.53 0.17\nNb\n0.25 0.97 0.67\nNb\n0.75 0.03 0.33\nNb\n0.25 0.47 0.83\nSi\n0.25 0.23 0.13\nSi\n0.25 0.73 0.37\nSi\n0.75 0.77 0.87\nSi\n0.75 0.27 0.63\nPd\n0.25 0.85 0.06\nPd\n0.25 0.35 0.44\nPd\n0.75 0.65 0.56\nPd\n0.75 0.15 0.94", "composition_energy": 0.9695145631067963, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04573", "zmatrix": "Nd\nNd 1 14.9\nNd 1 7.5 2 18\nNd 3 4.7 2 65 1 0\nNd 4 4.0 3 61 1 20\nNd 3 4.0 4 61 2 -20\nNd 5 4.0 3 64 1 65\nNd 6 4.0 4 64 2 -65\nS 1 2.8 5 43 7 34\nS 2 2.8 6 43 8 -34\nS 3 2.8 7 43 5 126\nS 4 2.8 8 43 6 -126\nS 5 2.8 1 39 9 179\nS 6 2.8 2 39 10 -179\nS 7 2.8 3 39 5 56\nS 8 2.8 4 39 6 -56\nS 8 3.0 10 72 16 86\nS 7 3.0 9 72 15 -86\nS 3 2.9 6 48 4 -43\nS 4 2.9 5 48 3 43", "atoms_params": {}, "local_env": "Pnma\nS (4c) S1[Nd]234[Nd]561[S]173[Nd]384[Nd]61([S@@]5[Nd@]7(S2)S8)S3\nS (4c) S1[Nd][S]234[Nd]1[S]([Nd]3)[Nd]4S[Nd]2\nS (4c) [Nd][S]12([Nd])[Nd]3S[Nd]452([Nd]1(S4)S5)S3\nNd (4c) [S][Nd]([S])([S])([S])([S])[S].[S]\nNd (4c) [S][Nd]([S])([S])([S])([S])[S].[S].[S]", "cif_p1": "data_Nd2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 7.51\n_cell_length_c 15.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2S3\n_chemical_formula_sum 'Nd8 S12'\n_cell_volume 478.15\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd12 1 0.75 0.74 0.04 1.0\n Nd Nd13 1 0.25 0.26 0.96 1.0\n Nd Nd14 1 0.75 0.24 0.46 1.0\n Nd Nd15 1 0.25 0.76 0.54 1.0\n Nd Nd16 1 0.25 0.64 0.3 1.0\n Nd Nd17 1 0.75 0.36 0.7 1.0\n Nd Nd18 1 0.25 0.14 0.2 1.0\n Nd Nd19 1 0.75 0.86 0.8 1.0\n S S0 1 0.25 0.51 0.11 1.0\n S S1 1 0.75 0.49 0.89 1.0\n S S2 1 0.25 0.01 0.39 1.0\n S S3 1 0.75 0.99 0.61 1.0\n S S4 1 0.75 0.85 0.22 1.0\n S S5 1 0.25 0.15 0.78 1.0\n S S6 1 0.75 0.35 0.28 1.0\n S S7 1 0.25 0.65 0.72 1.0\n S S8 1 0.25 0.87 0.93 1.0\n S S9 1 0.75 0.13 0.07 1.0\n S S10 1 0.25 0.37 0.57 1.0\n S S11 1 0.75 0.63 0.43 1.0\n", "composition": "Nd8S12", "crystal_llm_rep": "4.1 7.5 15.7\n90 90 90\nNd\n0.75 0.74 0.04\nNd\n0.25 0.26 0.96\nNd\n0.75 0.24 0.46\nNd\n0.25 0.76 0.54\nNd\n0.25 0.64 0.30\nNd\n0.75 0.36 0.70\nNd\n0.25 0.14 0.20\nNd\n0.75 0.86 0.80\nS\n0.25 0.51 0.11\nS\n0.75 0.49 0.89\nS\n0.25 0.01 0.39\nS\n0.75 0.99 0.61\nS\n0.75 0.85 0.22\nS\n0.25 0.15 0.78\nS\n0.75 0.35 0.28\nS\n0.25 0.65 0.72\nS\n0.25 0.87 0.93\nS\n0.75 0.13 0.07\nS\n0.25 0.37 0.57\nS\n0.75 0.63 0.43", "composition_energy": 3.3680000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04575", "zmatrix": "Pr\nPr 1 4.0\nPr 2 4.0 1 154\nSn 2 3.3 3 100 1 141\nSn 1 3.3 2 55 4 -91\nSn 3 3.3 5 24 2 159\nPd 4 2.9 6 30 3 -39\nPd 5 2.8 6 54 2 71\nPd 5 2.9 4 30 2 -112", "atoms_params": {}, "local_env": "P-62m\nPd (1a) [Sn]12[Pr@]34[Sn]5[Pr@@]61[Sn]1[Pd]7825[Sn]3[Pr@]1([Sn]47)[Sn]68\nPd (2d) [Sn@@]123[Pr@]45[Pr]672[Pr]2893[Pd]3%10%111[Pr]142[Pr]25([Sn@]831)[Sn@]6%10[Pr]79%112\nPr (3f) [Sn]1[Pd]2[Sn][Pd]345[Pr]672([Pd]1[Sn]3)[Pd]([Sn]7[Pd]6[Sn]4)[Sn]5\nSn (3g) [Pr]1234[Pr]567[Sn]81[Pd]193[Pr]3%10%11[Pr]%12%132[Pd]245[Pr]46%12[Pd]53%13[Sn]92[Pd]278[Sn]1%10[Pr]%11452", "cif_p1": "data_PrSnPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.7\n_cell_length_b 7.7\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrSnPd\n_chemical_formula_sum 'Pr3 Sn3 Pd3'\n_cell_volume 214.37\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr6 1 0.0 0.59 0.0 1.0\n Pr Pr7 1 0.41 0.41 0.0 1.0\n Pr Pr8 1 0.59 0.0 0.0 1.0\n Sn Sn3 1 0.75 0.75 0.5 1.0\n Sn Sn4 1 0.0 0.25 0.5 1.0\n Sn Sn5 1 0.25 0.0 0.5 1.0\n Pd Pd0 1 0.67 0.33 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n Pd Pd2 1 0.33 0.67 0.5 1.0\n", "composition": "Pd3Pr3Sn3", "crystal_llm_rep": "7.7 7.7 4.2\n90 90 119\nPr\n0.00 0.59 0.00\nPr\n0.41 0.41 0.00\nPr\n0.59 0.00 0.00\nSn\n0.75 0.75 0.50\nSn\n0.00 0.25 0.50\nSn\n0.25 0.00 0.50\nPd\n0.67 0.33 0.50\nPd\n0.00 0.00 0.00\nPd\n0.33 0.67 0.50", "composition_energy": 1.875, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04577", "zmatrix": "Ca\nCa 1 9.0\nCa 1 5.3 2 36\nCa 2 5.3 1 36 3 -180\nCa 4 3.7 2 46 3 -43\nCa 3 3.7 1 46 4 43\nCa 2 3.7 3 43 5 -110\nCa 1 3.7 4 43 6 110\nSn 3 3.2 1 36 6 108\nSn 4 3.2 2 36 5 -108\nSn 4 3.2 1 27 5 40\nSn 3 3.2 2 27 6 -40", "atoms_params": {}, "local_env": "Pnma\nSn (4c) [Ca]1[Ca][Sn]2([Ca]1)[Ca][Ca][Ca]2.[Ca].[Ca].[Ca]\nCa (4c) [Ca][Sn@]12[Ca][Sn][Ca][Sn@]([Ca]1)([Ca]2)[Ca].[Ca][Sn][Ca].[Ca]\nCa (4c) [Sn]1[Ca][Sn]2[Ca][Sn]3[Ca][Sn@@]4([Ca]1)[Ca][Sn@]([Ca]2)([Ca]4)[Ca]3.[Ca]", "cif_p1": "data_Ca2Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 7.92\n_cell_length_c 9.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Sn\n_chemical_formula_sum 'Ca8 Sn4'\n_cell_volume 387.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.75 0.34 0.93 1.0\n Ca Ca1 1 0.25 0.66 0.07 1.0\n Ca Ca2 1 0.75 0.84 0.57 1.0\n Ca Ca3 1 0.25 0.16 0.43 1.0\n Ca Ca4 1 0.75 0.48 0.32 1.0\n Ca Ca5 1 0.25 0.52 0.68 1.0\n Ca Ca6 1 0.75 0.98 0.18 1.0\n Ca Ca7 1 0.25 0.02 0.82 1.0\n Sn Sn8 1 0.75 0.75 0.89 1.0\n Sn Sn9 1 0.25 0.25 0.11 1.0\n Sn Sn10 1 0.75 0.25 0.61 1.0\n Sn Sn11 1 0.25 0.75 0.39 1.0\n", "composition": "Ca8Sn4", "crystal_llm_rep": "5.1 7.9 9.6\n90 90 90\nCa\n0.75 0.34 0.93\nCa\n0.25 0.66 0.07\nCa\n0.75 0.84 0.57\nCa\n0.25 0.16 0.43\nCa\n0.75 0.48 0.32\nCa\n0.25 0.52 0.68\nCa\n0.75 0.98 0.18\nCa\n0.25 0.02 0.82\nSn\n0.75 0.75 0.89\nSn\n0.25 0.25 0.11\nSn\n0.75 0.25 0.61\nSn\n0.25 0.75 0.39", "composition_energy": 4.172000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04591", "zmatrix": "Cs\nCs 1 4.0\nH 2 3.7 1 122\nH 2 3.7 3 73 1 -118\nF 2 3.1 1 51 4 20\nF 1 3.1 2 51 5 90\nF 3 1.2 6 90 2 -145\nF 4 1.2 2 53 3 0", "atoms_params": {}, "local_env": "I4/mcm\nCs (2a) F[Cs].[F].[F].[F].[F].[F].[F].[F]\nH (2d) [F].F\nF (4h) F", "cif_p1": "data_CsHF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 5.93\n_cell_angle_alpha 96.12\n_cell_angle_beta 116.53\n_cell_angle_gamma 116.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHF2\n_chemical_formula_sum 'Cs2 H2 F4'\n_cell_volume 154.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs6 1 0.0 0.75 0.75 1.0\n Cs Cs7 1 0.0 0.25 0.25 1.0\n H H0 1 0.5 0.5 0.0 1.0\n H H1 1 0.5 0.0 0.5 1.0\n F F2 1 0.24 0.37 0.87 1.0\n F F3 1 0.5 0.87 0.63 1.0\n F F4 1 0.76 0.63 0.13 1.0\n F F5 1 0.5 0.13 0.37 1.0\n", "composition": "Cs2F4H2", "crystal_llm_rep": "5.9 5.9 5.9\n96 116 116\nCs\n0.00 0.75 0.75\nCs\n0.00 0.25 0.25\nH\n0.50 0.50 0.00\nH\n0.50 0.00 0.50\nF\n0.24 0.37 0.87\nF\n0.50 0.87 0.63\nF\n0.76 0.63 0.13\nF\n0.50 0.13 0.37", "composition_energy": 0.37799999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04603", "zmatrix": "Ti\nH 1 1.9\nH 1 1.9 2 72", "atoms_params": {}, "local_env": "I4/mmm\nTi (1a) [H].[H].[TiH6]\nH (2d) [TiH].[TiH].[TiH2].[TiH3]", "cif_p1": "data_TiH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1\n_cell_length_b 3.1\n_cell_length_c 3.1\n_cell_angle_alpha 93.69\n_cell_angle_beta 117.89\n_cell_angle_gamma 117.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiH2\n_chemical_formula_sum 'Ti1 H2'\n_cell_volume 21.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n H H1 1 0.5 0.25 0.75 1.0\n H H2 1 0.5 0.75 0.25 1.0\n", "composition": "H2Ti", "crystal_llm_rep": "3.1 3.1 3.1\n93 117 117\nTi\n0.00 0.00 0.00\nH\n0.50 0.25 0.75\nH\n0.50 0.75 0.25", "composition_energy": 0.105, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04606", "zmatrix": "Ca\nCa 1 4.3\nCa 2 6.2 1 85\nCa 3 4.3 1 59 2 180\nCa 1 3.6 3 0 2 1\nCa 1 3.9 5 111 2 87\nCa 5 3.4 3 62 2 44\nCa 6 3.4 1 116 7 -22\nSi 5 3.0 1 54 2 71\nSi 6 3.0 8 55 2 6\nSi 5 3.0 7 55 3 -64\nSi 4 3.6 3 55 5 -109\nO 11 1.7 4 30 5 49\nO 12 1.7 3 30 13 -120\nO 9 1.7 1 53 5 -130\nO 10 1.7 8 54 6 134\nO 9 1.7 2 30 5 -49\nO 10 1.7 1 30 6 -49\nO 11 1.7 7 54 3 -56\nO 12 1.7 14 106 4 -95\nO 9 1.7 5 51 17 -170\nO 3 2.3 14 87 13 -101\nO 11 1.7 5 51 7 -56\nO 1 2.3 18 87 15 109\nO 12 1.6 4 37 14 -127\nO 5 2.4 7 44 3 50\nO 10 1.6 2 37 16 -127\nO 5 2.4 1 43 21 93", "atoms_params": {}, "local_env": "Pnma\nCa (4a) [O][Ca][O].[O].[O].[O].[O]\nO (4c) O=[Si]\nO (4c) [Ca]O[Si]1[Ca][Ca]1\nCa (4c) [O][Ca][O].[O].[O].[O].[O]\nSi (4c) [O][Si]([O])([O])[O]\nO (8d) [O][Si]", "cif_p1": "data_Ca2SiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 6.81\n_cell_length_c 11.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2SiO4\n_chemical_formula_sum 'Ca8 Si4 O16'\n_cell_volume 395.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca20 1 0.49 0.75 0.22 1.0\n Ca Ca21 1 0.99 0.25 0.28 1.0\n Ca Ca22 1 0.51 0.25 0.78 1.0\n Ca Ca23 1 0.01 0.75 0.72 1.0\n Ca Ca24 1 0.5 0.5 0.5 1.0\n Ca Ca25 1 0.0 0.5 0.0 1.0\n Ca Ca26 1 0.5 0.0 0.5 1.0\n Ca Ca27 1 0.0 0.0 0.0 1.0\n Si Si16 1 0.93 0.75 0.4 1.0\n Si Si17 1 0.43 0.25 0.1 1.0\n Si Si18 1 0.07 0.25 0.6 1.0\n Si Si19 1 0.57 0.75 0.9 1.0\n O O0 1 0.2 0.44 0.66 1.0\n O O1 1 0.7 0.56 0.84 1.0\n O O2 1 0.8 0.94 0.34 1.0\n O O3 1 0.3 0.06 0.16 1.0\n O O4 1 0.8 0.56 0.34 1.0\n O O5 1 0.3 0.44 0.16 1.0\n O O6 1 0.2 0.06 0.66 1.0\n O O7 1 0.7 0.94 0.84 1.0\n O O8 1 0.8 0.75 0.54 1.0\n O O9 1 0.3 0.25 0.96 1.0\n O O10 1 0.2 0.25 0.46 1.0\n O O11 1 0.7 0.75 0.04 1.0\n O O12 1 0.25 0.75 0.91 1.0\n O O13 1 0.75 0.25 0.59 1.0\n O O14 1 0.75 0.25 0.09 1.0\n O O15 1 0.25 0.75 0.41 1.0\n", "composition": "Ca8O16Si4", "crystal_llm_rep": "5.1 6.8 11.3\n90 90 90\nCa\n0.49 0.75 0.22\nCa\n0.99 0.25 0.28\nCa\n0.51 0.25 0.78\nCa\n0.01 0.75 0.72\nCa\n0.50 0.50 0.50\nCa\n0.00 0.50 0.00\nCa\n0.50 0.00 0.50\nCa\n0.00 0.00 0.00\nSi\n0.93 0.75 0.40\nSi\n0.43 0.25 0.10\nSi\n0.07 0.25 0.60\nSi\n0.57 0.75 0.90\nO\n0.20 0.44 0.66\nO\n0.70 0.56 0.84\nO\n0.80 0.94 0.34\nO\n0.30 0.06 0.16\nO\n0.80 0.56 0.34\nO\n0.30 0.44 0.16\nO\n0.20 0.06 0.66\nO\n0.70 0.94 0.84\nO\n0.80 0.75 0.54\nO\n0.30 0.25 0.96\nO\n0.20 0.25 0.46\nO\n0.70 0.75 0.04\nO\n0.25 0.75 0.91\nO\n0.75 0.25 0.59\nO\n0.75 0.25 0.09\nO\n0.25 0.75 0.41", "composition_energy": 3.405514563106797, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04619", "zmatrix": "K\nK 1 6.8\nK 1 3.9 2 76\nK 2 3.9 1 76 3 -180\nK 3 3.9 1 63 2 95\nK 4 3.9 2 63 1 -95\nK 4 3.8 1 25 2 -72\nK 3 3.8 2 25 1 72\nS 7 3.4 1 59 5 -69\nS 8 3.4 2 59 6 69\nS 7 3.4 5 42 8 -44\nS 8 3.4 6 42 7 44\nO 10 1.5 8 65 2 -178\nO 9 1.5 1 48 7 77\nO 12 1.5 2 12 4 -21\nO 11 1.5 5 65 7 64\nO 9 1.5 14 109 7 49\nO 10 1.5 13 109 2 51\nO 11 1.5 16 109 1 -5\nO 12 1.5 15 109 6 49\nO 2 2.8 4 47 6 59\nO 1 2.8 3 47 5 -59\nO 11 1.5 16 109 19 119\nO 12 1.5 20 109 15 -119\nO 12 1.5 15 110 20 -121\nO 11 1.5 16 110 19 -121\nO 10 1.5 13 110 18 -121\nO 9 1.5 14 110 17 -121", "atoms_params": {}, "local_env": "Pnma\nO (4c) O=S\nO (4c) O=S\nS (4c) [O]S(=O)(=O)[O]\nK (4c) [O][K].[O].[O].[O].[O].[O].[O].[O].[O]\nK (4c) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) O=S", "cif_p1": "data_K2SO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87\n_cell_length_b 7.6\n_cell_length_c 10.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2SO4\n_chemical_formula_sum 'K8 S4 O16'\n_cell_volume 457.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K20 1 0.75 0.51 0.2 1.0\n K K21 1 0.25 0.49 0.8 1.0\n K K22 1 0.75 0.01 0.3 1.0\n K K23 1 0.25 0.99 0.7 1.0\n K K24 1 0.25 0.17 0.09 1.0\n K K25 1 0.75 0.83 0.91 1.0\n K K26 1 0.25 0.67 0.41 1.0\n K K27 1 0.75 0.33 0.59 1.0\n S S16 1 0.25 0.73 0.08 1.0\n S S17 1 0.75 0.27 0.92 1.0\n S S18 1 0.25 0.23 0.42 1.0\n S S19 1 0.75 0.77 0.58 1.0\n O O0 1 0.96 0.2 0.85 1.0\n O O1 1 0.46 0.8 0.15 1.0\n O O2 1 0.54 0.7 0.65 1.0\n O O3 1 0.04 0.3 0.35 1.0\n O O4 1 0.04 0.8 0.15 1.0\n O O5 1 0.54 0.2 0.85 1.0\n O O6 1 0.46 0.3 0.35 1.0\n O O7 1 0.96 0.7 0.65 1.0\n O O8 1 0.25 0.8 0.94 1.0\n O O9 1 0.75 0.2 0.06 1.0\n O O10 1 0.25 0.3 0.56 1.0\n O O11 1 0.75 0.7 0.44 1.0\n O O12 1 0.75 0.96 0.58 1.0\n O O13 1 0.25 0.04 0.42 1.0\n O O14 1 0.75 0.46 0.92 1.0\n O O15 1 0.25 0.54 0.08 1.0\n", "composition": "K8O16S4", "crystal_llm_rep": "5.9 7.6 10.3\n90 90 90\nK\n0.75 0.51 0.20\nK\n0.25 0.49 0.80\nK\n0.75 0.01 0.30\nK\n0.25 0.99 0.70\nK\n0.25 0.17 0.09\nK\n0.75 0.83 0.91\nK\n0.25 0.67 0.41\nK\n0.75 0.33 0.59\nS\n0.25 0.73 0.08\nS\n0.75 0.27 0.92\nS\n0.25 0.23 0.42\nS\n0.75 0.77 0.58\nO\n0.96 0.20 0.85\nO\n0.46 0.80 0.15\nO\n0.54 0.70 0.65\nO\n0.04 0.30 0.35\nO\n0.04 0.80 0.15\nO\n0.54 0.20 0.85\nO\n0.46 0.30 0.35\nO\n0.96 0.70 0.65\nO\n0.25 0.80 0.94\nO\n0.75 0.20 0.06\nO\n0.25 0.30 0.56\nO\n0.75 0.70 0.44\nO\n0.75 0.96 0.58\nO\n0.25 0.04 0.42\nO\n0.75 0.46 0.92\nO\n0.25 0.54 0.08", "composition_energy": 2.3360000000000007, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04628", "zmatrix": "K\nK 1 3.7\nCo 2 3.4 1 79\nCo 1 3.4 2 79 3 180\nO 4 2.1 1 71 2 136\nO 4 2.1 5 83 1 -73\nO 3 1.7 2 54 1 0\nO 4 1.7 1 54 2 0", "atoms_params": {}, "local_env": "P4/nmm\nO (2a) [Co]O[Co].[Co].[Co]\nO (2c) O=[Co]\nCo (2c) [O][Co]([O])([O])([O])[O]\nK (2c) [O][K].[O].[O].[O].[O]", "cif_p1": "data_KCoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 8.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCoO2\n_chemical_formula_sum 'K2 Co2 O4'\n_cell_volume 119.3\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.75 0.75 0.34 1.0\n K K5 1 0.25 0.25 0.66 1.0\n Co Co6 1 0.75 0.75 0.91 1.0\n Co Co7 1 0.25 0.25 0.09 1.0\n O O0 1 0.25 0.75 0.0 1.0\n O O1 1 0.75 0.25 0.0 1.0\n O O2 1 0.75 0.75 0.69 1.0\n O O3 1 0.25 0.25 0.31 1.0\n", "composition": "Co2K2O4", "crystal_llm_rep": "3.9 3.9 8.0\n90 90 90\nK\n0.75 0.75 0.34\nK\n0.25 0.25 0.66\nCo\n0.75 0.75 0.91\nCo\n0.25 0.25 0.09\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00\nO\n0.75 0.75 0.69\nO\n0.25 0.25 0.31", "composition_energy": 0.338, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04632", "zmatrix": "Sm\nSm 1 3.5\nSm 1 3.5 2 60\nIn 1 3.5 2 60 3 71\nN 1 2.5 2 45 3 -55", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [In]12[Sm]345[Sm]671[Sm@]15[Sm@@]58[Sm@]94[Sm]423[Sm@]26[Sm@]37[Sm@]18[Sm@@]13[Sm@]42[Sm@]591\nN (1b) [Sm]1234[Sm@]56[Sm@]71[Sm@]13[Sm]346[N@@]25[Sm@@]713\nSm (3c) [N][Sm][N]", "cif_p1": "data_Sm3InN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm3InN\n_chemical_formula_sum 'Sm3 In1 N1'\n_cell_volume 121.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm2 1 0.5 0.5 0.0 1.0\n Sm Sm3 1 0.0 0.5 0.5 1.0\n Sm Sm4 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", "composition": "InNSm3", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nSm\n0.50 0.50 0.00\nSm\n0.00 0.50 0.50\nSm\n0.50 0.00 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", "composition_energy": 0.692, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04636", "zmatrix": "Ag\nAg 1 5.3\nAg 2 6.0 1 150\nAg 2 3.0 3 62 1 0\nAg 4 3.2 2 65 1 -35\nAg 4 3.6 2 92 5 122\nAg 2 3.2 4 65 3 35\nAg 2 3.6 5 64 4 -109\nSe 5 3.3 1 58 2 -49\nSe 7 3.3 3 58 4 49\nSe 7 3.3 6 56 4 72\nSe 5 3.3 8 56 2 -72\nO 12 1.7 2 42 8 67\nO 10 1.7 3 42 7 67\nO 11 1.7 4 42 6 -67\nO 9 1.7 1 42 5 -67\nO 3 2.6 7 48 14 176\nO 10 1.7 4 41 2 67\nO 1 2.6 5 48 16 -176\nO 9 1.8 5 44 16 -156\nO 12 1.8 5 42 8 -45\nO 10 1.8 7 44 14 156\nO 11 1.8 7 42 6 45\nO 9 1.7 2 41 4 -67", "atoms_params": {}, "local_env": "P2_1/c\nAg (4e) [O][Ag]([O])[O].[O].[O]\nAg (4e) [O][Ag][O].[O].[O].[O].[O]\nSe (4e) [O][Se][O].[O]\nO (4e) [Se]O[Ag]\nO (4e) [Se]O[Ag].[Ag]\nO (4e) [Se]O[Ag].[Ag]", "cif_p1": "data_Ag2SeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 7.44\n_cell_length_c 10.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 86.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2SeO3\n_chemical_formula_sum 'Ag8 Se4 O12'\n_cell_volume 379.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag16 1 0.27 0.11 0.94 1.0\n Ag Ag17 1 0.27 0.61 0.56 1.0\n Ag Ag18 1 0.73 0.89 0.06 1.0\n Ag Ag19 1 0.73 0.39 0.44 1.0\n Ag Ag20 1 0.73 0.38 0.75 1.0\n Ag Ag21 1 0.27 0.12 0.25 1.0\n Ag Ag22 1 0.27 0.62 0.25 1.0\n Ag Ag23 1 0.73 0.88 0.75 1.0\n Se Se12 1 0.26 0.15 0.61 1.0\n Se Se13 1 0.74 0.85 0.39 1.0\n Se Se14 1 0.74 0.35 0.11 1.0\n Se Se15 1 0.26 0.65 0.89 1.0\n O O0 1 0.2 0.79 0.76 1.0\n O O1 1 0.8 0.71 0.26 1.0\n O O2 1 0.8 0.21 0.24 1.0\n O O3 1 0.2 0.29 0.74 1.0\n O O4 1 0.23 0.81 0.02 1.0\n O O5 1 0.77 0.69 0.52 1.0\n O O6 1 0.77 0.19 0.98 1.0\n O O7 1 0.61 0.13 0.62 1.0\n O O8 1 0.61 0.63 0.88 1.0\n O O9 1 0.39 0.87 0.38 1.0\n O O10 1 0.39 0.37 0.12 1.0\n O O11 1 0.23 0.31 0.48 1.0\n", "composition": "Ag8O12Se4", "crystal_llm_rep": "5.0 7.4 10.2\n90 90 86\nAg\n0.27 0.11 0.94\nAg\n0.27 0.61 0.56\nAg\n0.73 0.89 0.06\nAg\n0.73 0.39 0.44\nAg\n0.73 0.38 0.75\nAg\n0.27 0.12 0.25\nAg\n0.27 0.62 0.25\nAg\n0.73 0.88 0.75\nSe\n0.26 0.15 0.61\nSe\n0.74 0.85 0.39\nSe\n0.74 0.35 0.11\nSe\n0.26 0.65 0.89\nO\n0.20 0.79 0.76\nO\n0.80 0.71 0.26\nO\n0.80 0.21 0.24\nO\n0.20 0.29 0.74\nO\n0.23 0.81 0.02\nO\n0.77 0.69 0.52\nO\n0.77 0.19 0.98\nO\n0.61 0.13 0.62\nO\n0.61 0.63 0.88\nO\n0.39 0.87 0.38\nO\n0.39 0.37 0.12\nO\n0.23 0.31 0.48", "composition_energy": 2.172, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04639", "zmatrix": "Cu\nCu 1 4.5\nCu 1 2.6 2 30\nCu 2 2.6 3 61 1 110\nCu 3 2.6 2 60 1 0\nCu 1 2.6 5 61 3 -110\nGe 6 2.6 5 59 3 -55\nGe 4 2.6 3 59 5 55", "atoms_params": {}, "local_env": "Pmmn\nGe (2a) [Cu]1234[Cu]567[Cu@]83[Cu@@]39[Cu@]%102[Cu@@]21[Cu@@]16[Cu@]67[Cu@@]83[Cu@]39[Cu]7%102[Ge@@]45[Cu]1637\nCu (2b) [Cu@@]123[Cu@@]45[Ge@@]61[Cu]178[Ge@]95[Cu]5%10%11[Ge@@]24[Cu]245[Ge@]53[Cu]361[Cu]125[Cu]79%10[Cu]8%11431\nCu (4e) [Cu]12[Cu@]34[Cu@@]56[Ge@]73[Cu]381[Cu]1[Ge@]96[Cu@]6%10[Cu]%11%122[Ge@]45[Cu]786%12[Ge@@]3%11[Cu@@]19%10", "cif_p1": "data_Cu3Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.23\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3Ge\n_chemical_formula_sum 'Cu6 Ge2'\n_cell_volume 102.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.17 0.75 0.25 1.0\n Cu Cu1 1 0.83 0.25 0.75 1.0\n Cu Cu2 1 0.33 0.25 0.5 1.0\n Cu Cu3 1 0.33 0.25 1.0 1.0\n Cu Cu4 1 0.67 0.75 0.5 1.0\n Cu Cu5 1 0.67 0.75 0.0 1.0\n Ge Ge6 1 0.83 0.25 0.25 1.0\n Ge Ge7 1 0.17 0.75 0.75 1.0\n", "composition": "Cu6Ge2", "crystal_llm_rep": "4.6 4.2 5.3\n90 90 90\nCu\n0.17 0.75 0.25\nCu\n0.83 0.25 0.75\nCu\n0.33 0.25 0.50\nCu\n0.33 0.25 1.00\nCu\n0.67 0.75 0.50\nCu\n0.67 0.75 0.00\nGe\n0.83 0.25 0.25\nGe\n0.17 0.75 0.75", "composition_energy": 0.788, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04649", "zmatrix": "Mg\nPb 1 7.2\nF 2 2.1 1 54\nF 2 2.1 3 89 1 45\nF 2 2.1 3 91 4 91\nF 2 2.1 5 89 3 -91\nF 2 2.1 5 89 6 -89\nF 2 2.1 4 89 3 89", "atoms_params": {}, "local_env": "R-3\nMg (1a) F[Mg]F.[F].[F].[F].[F]\nPb (1b) F[Pb](F)(F)F.[F].[F]\nF (6f) F[Mg].[Pb]", "cif_p1": "data_MgPbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 5.7\n_cell_angle_alpha 55.4\n_cell_angle_beta 55.4\n_cell_angle_gamma 55.4\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPbF6\n_chemical_formula_sum 'Mg1 Pb1 F6'\n_cell_volume 116.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.0 0.0 0.0 1.0\n Pb Pb7 1 0.5 0.5 0.5 1.0\n F F0 1 0.37 0.12 0.76 1.0\n F F1 1 0.12 0.76 0.37 1.0\n F F2 1 0.24 0.63 0.88 1.0\n F F3 1 0.88 0.24 0.63 1.0\n F F4 1 0.63 0.88 0.24 1.0\n F F5 1 0.76 0.37 0.12 1.0\n", "composition": "F6MgPb", "crystal_llm_rep": "5.7 5.7 5.7\n55 55 55\nMg\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nF\n0.37 0.12 0.76\nF\n0.12 0.76 0.37\nF\n0.24 0.63 0.88\nF\n0.88 0.24 0.63\nF\n0.63 0.88 0.24\nF\n0.76 0.37 0.12", "composition_energy": 1.0740000000000003, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-04652", "zmatrix": "Dy\nDy 1 3.7\nAg 1 3.1 2 63\nAg 2 3.1 3 87 1 129\nSn 3 2.8 4 40 2 -97\nSn 3 3.0 1 63 5 117", "atoms_params": {}, "local_env": "P6_3mc\nDy (2a) [Dy]12[Ag]3[Sn@]45[Ag]2[Sn@@]26[Ag]1[Sn@@]13[Dy]3752[Ag]254[Sn]4[Ag]867[Dy]6754[Ag]13([Sn]26)[Sn]87\nSn (2b) [Dy]12[Dy@]34[Ag]561[Dy]1[Dy@]75[Ag@@]54[Sn@]46[Ag]623[Dy]2[Dy@]56[Ag]1742\nAg (2b) [Dy]12[Dy@]34[Sn@@]51[Dy]1[Dy]6[Sn@@]74[Ag]4856[Sn@]23[Dy]2[Dy@]74[Sn@]182", "cif_p1": "data_DyAgSn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 7.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyAgSn\n_chemical_formula_sum 'Dy2 Ag2 Sn2'\n_cell_volume 144.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy4 1 0.0 0.0 0.73 1.0\n Dy Dy5 1 0.0 0.0 0.23 1.0\n Ag Ag0 1 0.67 0.33 0.54 1.0\n Ag Ag1 1 0.33 0.67 0.04 1.0\n Sn Sn2 1 0.33 0.67 0.45 1.0\n Sn Sn3 1 0.67 0.33 0.95 1.0\n", "composition": "Ag2Dy2Sn2", "crystal_llm_rep": "4.7 4.7 7.4\n90 90 119\nDy\n0.00 0.00 0.73\nDy\n0.00 0.00 0.23\nAg\n0.67 0.33 0.54\nAg\n0.33 0.67 0.04\nSn\n0.33 0.67 0.45\nSn\n0.67 0.33 0.95", "composition_energy": 1.2199999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04653", "zmatrix": "Pu\nGa 1 3.2\nGa 2 2.7 1 65", "atoms_params": {}, "local_env": "P6/mmm\nPu (1a) [Pu]1([Ga]2[Ga]3[Ga]1[Ga]1[Pu]43[Ga]2[Ga]14)[Ga]1[Ga]2[Ga]3[Pu]452[Ga]1[Ga]4[Ga]35\nGa (2d) [Pu]1=[Pu][Ga]2[Pu]3[Pu]4[Ga]1[Pu@]15[Pu@]62[Ga]1[Ga]([Ga]34)[Ga]56", "cif_p1": "data_PuGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 3.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuGa2\n_chemical_formula_sum 'Pu1 Ga2'\n_cell_volume 62.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.33 0.67 0.5 1.0\n Ga Ga2 1 0.67 0.33 0.5 1.0\n", "composition": "Ga2Pu", "crystal_llm_rep": "4.6 4.6 3.4\n90 89 120\nPu\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", "composition_energy": 0.846, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04681", "zmatrix": "Eu\nCd 1 3.9\nCd 2 3.4 1 99\nSb 3 2.9 2 56 1 142\nSb 2 2.9 3 56 1 38", "atoms_params": {}, "local_env": "P-3m1\nEu (1a) [Cd]1[Sb]2[Cd][Sb]3[Eu]452([Sb]1[Cd]3)[Sb]1[Cd][Sb]5[Cd][Sb]4[Cd]1\nSb (2d) [Cd][Sb]([Cd])[Cd].[Cd].[Eu].[Eu].[Eu]\nCd (2d) [Sb]1[Cd][Sb]2[Cd][Sb][Cd]1[Sb][Cd]2", "cif_p1": "data_Eu(CdSb)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(CdSb)2\n_chemical_formula_sum 'Eu1 Cd2 Sb2'\n_cell_volume 151.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu4 1 0.0 0.0 0.0 1.0\n Cd Cd0 1 0.67 0.33 0.37 1.0\n Cd Cd1 1 0.33 0.67 0.63 1.0\n Sb Sb2 1 0.67 0.33 0.76 1.0\n Sb Sb3 1 0.33 0.67 0.24 1.0\n", "composition": "Cd2EuSb2", "crystal_llm_rep": "4.8 4.8 7.7\n90 90 119\nEu\n0.00 0.00 0.00\nCd\n0.67 0.33 0.37\nCd\n0.33 0.67 0.63\nSb\n0.67 0.33 0.76\nSb\n0.33 0.67 0.24", "composition_energy": 1.362, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04684", "zmatrix": "Ba\nBa 1 4.1\nBa 1 6.0 2 70\nBa 1 4.1 2 60 3 78\nP 4 3.2 2 66 3 81\nP 2 3.2 1 66 3 81\nP 1 3.2 4 66 3 81\nP 3 3.2 1 23 2 32\nPt 6 2.4 8 30 1 -105\nPt 7 2.4 8 30 4 -105\nPt 1 3.5 2 55 4 66\nPt 5 2.4 8 30 2 -105", "atoms_params": {}, "local_env": "P2_13\nBa (4a) [Ba]1[Pt]P234[Ba][Pt][P@@]56[Ba][Pt][P@@]71[Ba][Pt]4[P@]([Pt]7[Ba]5)([Ba]3)[Pt]6[Ba]2.[Pt]\nPt (4a) [P][Pt]([Ba])([P])[P]\nP (4a) [Pt][Ba][Pt]P([Pt])([Ba])([Ba])[Ba]", "cif_p1": "data_BaPPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.62\n_cell_length_b 6.62\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPPt\n_chemical_formula_sum 'Ba4 P4 Pt4'\n_cell_volume 290.63\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.64 0.36 0.86 1.0\n Ba Ba5 1 0.36 0.86 0.64 1.0\n Ba Ba6 1 0.14 0.14 0.14 1.0\n Ba Ba7 1 0.86 0.64 0.36 1.0\n P P0 1 0.58 0.92 0.08 1.0\n P P1 1 0.08 0.58 0.92 1.0\n P P2 1 0.92 0.08 0.58 1.0\n P P3 1 0.42 0.42 0.42 1.0\n Pt Pt8 1 0.15 0.35 0.65 1.0\n Pt Pt9 1 0.65 0.15 0.35 1.0\n Pt Pt10 1 0.85 0.85 0.85 1.0\n Pt Pt11 1 0.35 0.65 0.15 1.0\n", "composition": "Ba4P4Pt4", "crystal_llm_rep": "6.6 6.6 6.6\n90 90 90\nBa\n0.64 0.36 0.86\nBa\n0.36 0.86 0.64\nBa\n0.14 0.14 0.14\nBa\n0.86 0.64 0.36\nP\n0.58 0.92 0.08\nP\n0.08 0.58 0.92\nP\n0.92 0.08 0.58\nP\n0.42 0.42 0.42\nPt\n0.15 0.35 0.65\nPt\n0.65 0.15 0.35\nPt\n0.85 0.85 0.85\nPt\n0.35 0.65 0.15", "composition_energy": 2.9960000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04692", "zmatrix": "Lu\nFe 1 2.9\nFe 2 2.5 1 65\nB 3 2.2 2 55 1 72\nB 2 2.2 3 55 4 180", "atoms_params": {}, "local_env": "I4/mmm\nLu (1a) B12[Fe@]34[Fe@]51[Fe@]16[Fe@]73[B@@]34[Lu]489%10[B@@]%112[Fe@@]2%12[Fe@]%13%11[B@]39[Fe@]3%13[Fe@]%12([B@]%102[B@]514)B3[B@]678\nFe (2d) [Lu]12[Lu]345[Fe@@]67[B@]84[Fe]492[B@@]2%10[Fe@@]%111[B@]13[Fe]3%125[Lu]%11[Lu]69%10[B@@]7%12[Fe]84213\nB (2e) [Fe]1234[Lu@]56[Fe]782[B@@]21[Fe]193[Lu]345[B@@]42[Lu]267[Fe@]81[Lu]9342", "cif_p1": "data_Lu(FeB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 5.22\n_cell_angle_alpha 109.4\n_cell_angle_beta 109.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu(FeB)2\n_chemical_formula_sum 'Lu1 Fe2 B2'\n_cell_volume 55.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu4 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.25 0.75 0.5 1.0\n Fe Fe3 1 0.75 0.25 0.5 1.0\n B B0 1 0.61 0.61 0.22 1.0\n B B1 1 0.39 0.39 0.78 1.0\n", "composition": "B2Fe2Lu", "crystal_llm_rep": "3.5 3.5 5.2\n109 109 90\nLu\n0.00 0.00 0.00\nFe\n0.25 0.75 0.50\nFe\n0.75 0.25 0.50\nB\n0.61 0.61 0.22\nB\n0.39 0.39 0.78", "composition_energy": 0.427, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04717", "zmatrix": "Hf\nHf 1 5.0\nHf 1 3.6 2 79\nHf 2 3.6 1 79 3 -180\nHf 2 3.3 1 41 3 -90\nHf 4 3.3 5 102 2 -150\nRh 3 2.7 1 48 5 139\nRh 4 2.7 2 48 5 139\nRh 5 2.7 3 33 2 12\nRh 5 2.7 4 33 1 12\nRh 5 2.7 1 54 3 -47\nRh 5 2.7 2 54 4 -47\nRh 5 2.8 1 54 10 84\nRh 6 2.8 4 54 12 52\nRh 6 2.7 4 54 12 -50\nRh 3 2.8 11 60 9 75", "atoms_params": {}, "local_env": "Pbam\nHf (2a) [Rh]1[Rh@]23[Rh]4[Rh@@]51[Hf]1634[Rh@@]32[Rh][Rh@@]51[Rh]63\nRh (2c) [Rh]123[Rh]456[Hf]7891[Hf]1%10%112[Hf]2%1234[Rh]3491[Hf]19%136[Rh]57[Hf]5831[Rh]13%11[Rh]%102[Hf]%12491[Rh]%1353\nRh (4g) [Hf]12345[Rh@@]67[Rh]892[Rh]2%10%115[Hf]5%1236[Rh@]31[Hf]1642[Rh]2%10%123[Rh@@]36[Hf]49%111[Rh@@]18[Rh@]75[Hf]2341\nRh (4h) [Hf]12345[Hf]6789[Rh@@]%102[Hf]2%11%124[Rh@]41[Hf]1%13%145[Rh@@]36[Rh]359[Rh]6721[Hf]1%114%13[Rh@@]2%12[Rh@]8%10[Hf]562[Rh@@]%1431\nHf (4h) [Rh]12[Rh]3[Rh@@]45[Hf]6789[Rh@]%101[Rh@]1%11[Rh@]37[Rh]59%11[Rh@@]34[Rh@]26[Rh]8%1013", "cif_p1": "data_Hf3Rh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 5.62\n_cell_length_c 10.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3Rh5\n_chemical_formula_sum 'Hf6 Rh10'\n_cell_volume 264.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf10 1 0.5 0.16 0.65 1.0\n Hf Hf11 1 0.5 0.84 0.35 1.0\n Hf Hf12 1 0.5 0.66 0.85 1.0\n Hf Hf13 1 0.5 0.34 0.15 1.0\n Hf Hf14 1 0.0 0.5 0.5 1.0\n Hf Hf15 1 0.0 0.0 0.0 1.0\n Rh Rh0 1 0.5 0.18 0.89 1.0\n Rh Rh1 1 0.5 0.82 0.11 1.0\n Rh Rh2 1 0.5 0.68 0.61 1.0\n Rh Rh3 1 0.5 0.32 0.39 1.0\n Rh Rh4 1 0.0 0.4 0.74 1.0\n Rh Rh5 1 0.0 0.6 0.26 1.0\n Rh Rh6 1 0.0 0.0 0.5 1.0\n Rh Rh7 1 0.0 0.5 0.0 1.0\n Rh Rh8 1 0.0 0.1 0.24 1.0\n Rh Rh9 1 0.0 0.9 0.76 1.0\n", "composition": "Hf6Rh10", "crystal_llm_rep": "4.3 5.6 10.9\n90 90 90\nHf\n0.50 0.16 0.65\nHf\n0.50 0.84 0.35\nHf\n0.50 0.66 0.85\nHf\n0.50 0.34 0.15\nHf\n0.00 0.50 0.50\nHf\n0.00 0.00 0.00\nRh\n0.50 0.18 0.89\nRh\n0.50 0.82 0.11\nRh\n0.50 0.68 0.61\nRh\n0.50 0.32 0.39\nRh\n0.00 0.40 0.74\nRh\n0.00 0.60 0.26\nRh\n0.00 0.00 0.50\nRh\n0.00 0.50 0.00\nRh\n0.00 0.10 0.24\nRh\n0.00 0.90 0.76", "composition_energy": 0.9620000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04719", "zmatrix": "Eu\nEu 1 6.1\nZn 1 3.4 2 27\nZn 3 3.1 1 63 2 0\nZn 1 3.3 3 83 4 86\nZn 2 3.3 3 83 4 86\nGe 5 2.6 1 70 4 -114\nGe 5 2.6 7 73 1 74\nGe 5 2.5 3 29 4 49\nGe 6 2.5 3 29 4 49", "atoms_params": {}, "local_env": "P4/nmm\nGe (2a) [Ge]123[Zn]456[Ge]78[Zn]9%103[Ge]3%11[Zn]%12%131[Eu]15([Ge]54[Zn]4%142[Ge]%131[Eu]9%114[Eu]8%105%14)[Eu]673%12\nZn (2b) [Eu]12[Zn@@]34[Eu]5[Eu]6789[Zn@@]%101[Ge@@]46[Zn]1468[Eu]8%11%122[Ge@@]31[Zn@]5%11[Ge@@]96[Zn@@]7%12[Ge@@]%1048\nZn (2c) [Eu][Ge@]12[Zn]345[Ge][Eu]6[Eu]71([Eu@]2([Ge]3)[Ge]57)[Ge]46\nEu (2c) [Ge]1[Zn]2[Ge][Zn]3[Ge][Zn]4[Ge][Zn]1[Ge@@]15[Zn][Ge@]62[Zn][Ge@@]23[Eu@@]16[Ge@@]4([Zn]5)[Zn]2\nGe (2c) [Zn]1[Eu]234[Eu]561[Zn]174[Eu]483[Zn]2[Ge]27[Zn]5[Eu]614[Zn]82", "cif_p1": "data_Eu(ZnGe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 10.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu(ZnGe)2\n_chemical_formula_sum 'Eu2 Zn4 Ge4'\n_cell_volume 200.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu8 1 0.75 0.75 0.25 1.0\n Eu Eu9 1 0.25 0.25 0.75 1.0\n Zn Zn0 1 0.25 0.75 0.5 1.0\n Zn Zn1 1 0.75 0.25 0.5 1.0\n Zn Zn2 1 0.25 0.25 0.13 1.0\n Zn Zn3 1 0.75 0.75 0.87 1.0\n Ge Ge4 1 0.75 0.25 0.0 1.0\n Ge Ge5 1 0.25 0.75 0.0 1.0\n Ge Ge6 1 0.25 0.25 0.36 1.0\n Ge Ge7 1 0.75 0.75 0.64 1.0\n", "composition": "Eu2Ge4Zn4", "crystal_llm_rep": "4.3 4.3 10.6\n90 90 90\nEu\n0.75 0.75 0.25\nEu\n0.25 0.25 0.75\nZn\n0.25 0.75 0.50\nZn\n0.75 0.25 0.50\nZn\n0.25 0.25 0.13\nZn\n0.75 0.75 0.87\nGe\n0.75 0.25 0.00\nGe\n0.25 0.75 0.00\nGe\n0.25 0.25 0.36\nGe\n0.75 0.75 0.64", "composition_energy": 2.028, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04720", "zmatrix": "Fe\nFe 1 4.0\nFe 1 4.0 2 63\nFe 2 4.0 3 59 1 180\nFe 2 3.0 3 46 1 -90\nFe 4 4.0 5 59 2 -78\nFe 3 3.0 2 46 4 90\nFe 4 4.0 7 59 2 78\nSi 2 2.3 5 50 6 -32\nSi 5 2.4 3 100 1 -74\nSi 6 2.3 5 33 9 148\nSi 3 2.3 5 50 1 32\nSi 3 2.3 7 50 1 -32\nSi 8 2.3 7 33 2 163\nSi 7 2.4 13 63 14 -6\nSi 2 2.3 7 50 8 32\nSi 6 2.4 2 34 9 -162\nSi 7 2.3 2 50 1 -33\nSi 7 2.3 3 50 4 -33\nSi 3 2.4 12 64 13 112\nSi 3 2.4 13 64 20 -55\nSi 5 2.3 3 50 4 33\nSi 5 2.3 2 50 1 33\nSi 8 2.4 2 34 16 162", "atoms_params": {}, "local_env": "Cmce\nFe (4d) [Fe]1[Si@@]23[Si@@]45[Fe]6783[Si@]31[Si]1[Si@]26[Si]5[Si@]81[Si@]73[Fe]4\nFe (4f) [Fe]1[Si@]23[Si]4[Si@@]56[Si@@]71[Fe]1835[Si@@]32[Si]4[Si@@]68[Si@@]71[Fe]3\nSi (8g) [Si]1[Fe@]23[Si][Fe@@]45[Fe@@]61[Si]1734[Si]2[Fe@@]7([Si]61)[Si]5\nSi (8g) [Si]1[Fe@]23[Si][Fe@]45[Si]6783[Fe@]1([Si]4)[Si]7[Fe@]58[Si]26", "cif_p1": "data_FeSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 7.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.59\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSi2\n_chemical_formula_sum 'Fe8 Si16'\n_cell_volume 300.08\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe16 1 0.19 0.19 0.81 1.0\n Fe Fe17 1 0.31 0.31 0.31 1.0\n Fe Fe18 1 0.69 0.69 0.69 1.0\n Fe Fe19 1 0.81 0.81 0.19 1.0\n Fe Fe20 1 0.72 0.28 0.5 1.0\n Fe Fe21 1 0.78 0.22 0.0 1.0\n Fe Fe22 1 0.28 0.72 0.5 1.0\n Fe Fe23 1 0.22 0.78 0.0 1.0\n Si Si0 1 0.67 0.42 0.23 1.0\n Si Si1 1 0.83 0.08 0.73 1.0\n Si Si2 1 0.92 0.17 0.27 1.0\n Si Si3 1 0.58 0.33 0.77 1.0\n Si Si4 1 0.33 0.58 0.77 1.0\n Si Si5 1 0.17 0.92 0.27 1.0\n Si Si6 1 0.08 0.83 0.73 1.0\n Si Si7 1 0.42 0.67 0.23 1.0\n Si Si8 1 0.4 0.15 0.05 1.0\n Si Si9 1 0.1 0.35 0.55 1.0\n Si Si10 1 0.65 0.9 0.45 1.0\n Si Si11 1 0.85 0.6 0.95 1.0\n Si Si12 1 0.6 0.85 0.95 1.0\n Si Si13 1 0.9 0.65 0.45 1.0\n Si Si14 1 0.35 0.1 0.55 1.0\n Si Si15 1 0.15 0.4 0.05 1.0\n", "composition": "Fe8Si16", "crystal_llm_rep": "6.3 6.3 7.8\n90 90 103\nFe\n0.19 0.19 0.81\nFe\n0.31 0.31 0.31\nFe\n0.69 0.69 0.69\nFe\n0.81 0.81 0.19\nFe\n0.72 0.28 0.50\nFe\n0.78 0.22 0.00\nFe\n0.28 0.72 0.50\nFe\n0.22 0.78 0.00\nSi\n0.67 0.42 0.23\nSi\n0.83 0.08 0.73\nSi\n0.92 0.17 0.27\nSi\n0.58 0.33 0.77\nSi\n0.33 0.58 0.77\nSi\n0.17 0.92 0.27\nSi\n0.08 0.83 0.73\nSi\n0.42 0.67 0.23\nSi\n0.40 0.15 0.05\nSi\n0.10 0.35 0.55\nSi\n0.65 0.90 0.45\nSi\n0.85 0.60 0.95\nSi\n0.60 0.85 0.95\nSi\n0.90 0.65 0.45\nSi\n0.35 0.10 0.55\nSi\n0.15 0.40 0.05", "composition_energy": 2.2700582524271846, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04728", "zmatrix": "Ti\nTi 1 5.0\nTi 2 3.0 1 144\nTi 1 3.0 2 36 3 0\nZn 1 3.0 4 101 2 60\nZn 2 3.0 4 58 5 -56\nZn 4 2.9 1 60 2 29\nZn 4 3.0 6 94 2 -97\nZn 8 2.5 2 35 3 61\nZn 7 2.5 5 30 6 23\nZn 7 2.5 10 60 2 75\nZn 8 2.5 9 60 6 29", "atoms_params": {}, "local_env": "P6_3/mmc\nZn (2a) [Ti]1234[Ti]567[Zn]89%102[Ti]2%111[Zn]1%12%133[Zn]3%1445[Ti]456[Zn]6%1578[Zn]789%11[Ti]921[Zn]%13%144([Zn]%10%12367)[Ti]5%1589\nTi (4f) [Ti]12345[Zn]6789[Zn]%10%11%121[Zn]1%13%142[Zn]2%15%163[Zn]3%17%184[Zn]456([Ti]7%10123)[Zn]128[Ti]359%11[Zn]6%12%13[Ti]78%14%15[Zn]9%16%17[Ti]%10%1841[Zn]123[Zn]567[Zn]89%101\nZn (6h) [Zn]12345[Zn]6789[Zn]%10%11%122[Zn]2%13%141[Zn]136%10[Ti]367[Zn]7%10%155[Zn]5%16%174[Ti]8%11([Ti]9375)[Ti]%12%13%16[Ti]%14%15%17[Ti]216%10", "cif_p1": "data_TiZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 8.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiZn2\n_chemical_formula_sum 'Ti4 Zn8'\n_cell_volume 182.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.33 0.67 0.07 1.0\n Ti Ti1 1 0.67 0.33 0.57 1.0\n Ti Ti2 1 0.67 0.33 0.93 1.0\n Ti Ti3 1 0.33 0.67 0.43 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n Zn Zn5 1 0.0 0.0 0.5 1.0\n Zn Zn6 1 0.83 0.66 0.25 1.0\n Zn Zn7 1 0.17 0.83 0.75 1.0\n Zn Zn8 1 0.66 0.83 0.75 1.0\n Zn Zn9 1 0.34 0.17 0.25 1.0\n Zn Zn10 1 0.83 0.17 0.25 1.0\n Zn Zn11 1 0.17 0.34 0.75 1.0\n", "composition": "Ti4Zn8", "crystal_llm_rep": "5.1 5.1 8.2\n90 90 119\nTi\n0.33 0.67 0.07\nTi\n0.67 0.33 0.57\nTi\n0.67 0.33 0.93\nTi\n0.33 0.67 0.43\nZn\n0.00 0.00 0.00\nZn\n0.00 0.00 0.50\nZn\n0.83 0.66 0.25\nZn\n0.17 0.83 0.75\nZn\n0.66 0.83 0.75\nZn\n0.34 0.17 0.25\nZn\n0.83 0.17 0.25\nZn\n0.17 0.34 0.75", "composition_energy": 1.06, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04735", "zmatrix": "Y\nY 1 8.1\nY 1 3.8 2 36\nY 2 3.8 3 60 1 0\nZn 3 3.2 2 35 4 -156\nZn 4 3.2 1 35 3 156\nZn 2 3.1 4 59 5 -85\nZn 1 3.1 3 59 6 85\nZn 7 2.8 4 56 2 95\nZn 8 2.8 3 56 1 -95\nZn 5 2.8 2 56 3 21\nZn 6 2.8 1 56 4 -21\nZn 8 2.6 10 57 3 76\nZn 7 2.6 9 57 4 -76\nZn 6 2.6 12 57 8 -31\nZn 5 2.6 11 57 7 31", "atoms_params": {}, "local_env": "Pnma\nZn (4c) [Y@]123[Y@@]45[Zn]672[Zn]289%10[Zn@]%111[Y@]1%12[Zn]342[Zn]2581[Y@]17[Y]69%11[Zn]%10%1221\nZn (4c) [Y]12[Zn]3[Y@]45[Zn]672[Zn@@]21[Zn@]18[Zn]9346[Zn@@]38[Y]421[Zn@@]57[Zn@]934\nZn (4c) [Zn]12[Zn]3456[Zn@@]78[Y@@]91[Zn@]14[Zn]469[Y@]68[Zn]895[Y@]27[Zn@@]38[Y]1469\nY (4c) [Zn]1[Zn]2[Zn]3[Zn]452[Y]2678[Zn]9%101[Zn]1[Zn@@]%119[Zn]961[Zn]7[Zn]4[Zn]5[Zn@]89[Zn]%11[Zn@]32%10", "cif_p1": "data_YZn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 6.71\n_cell_length_c 10.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZn3\n_chemical_formula_sum 'Y4 Zn12'\n_cell_volume 298.43\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y12 1 0.25 0.78 0.16 1.0\n Y Y13 1 0.75 0.22 0.84 1.0\n Y Y14 1 0.25 0.28 0.34 1.0\n Y Y15 1 0.75 0.72 0.66 1.0\n Zn Zn0 1 0.25 0.04 0.61 1.0\n Zn Zn1 1 0.75 0.96 0.39 1.0\n Zn Zn2 1 0.25 0.54 0.89 1.0\n Zn Zn3 1 0.75 0.46 0.11 1.0\n Zn Zn4 1 0.75 0.78 0.96 1.0\n Zn Zn5 1 0.25 0.22 0.04 1.0\n Zn Zn6 1 0.75 0.28 0.54 1.0\n Zn Zn7 1 0.25 0.72 0.46 1.0\n Zn Zn8 1 0.75 0.08 0.15 1.0\n Zn Zn9 1 0.25 0.92 0.85 1.0\n Zn Zn10 1 0.75 0.58 0.35 1.0\n Zn Zn11 1 0.25 0.42 0.65 1.0\n", "composition": "Y4Zn12", "crystal_llm_rep": "4.4 6.7 10.1\n90 90 90\nY\n0.25 0.78 0.16\nY\n0.75 0.22 0.84\nY\n0.25 0.28 0.34\nY\n0.75 0.72 0.66\nZn\n0.25 0.04 0.61\nZn\n0.75 0.96 0.39\nZn\n0.25 0.54 0.89\nZn\n0.75 0.46 0.11\nZn\n0.75 0.78 0.96\nZn\n0.25 0.22 0.04\nZn\n0.75 0.28 0.54\nZn\n0.25 0.72 0.46\nZn\n0.75 0.08 0.15\nZn\n0.25 0.92 0.85\nZn\n0.75 0.58 0.35\nZn\n0.25 0.42 0.65", "composition_energy": 1.7760000000000007, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04751", "zmatrix": "Al\nFe 1 2.7\nFe 1 2.7 2 60\nFe 1 2.7 2 60 3 71\nC 2 1.9 3 45 4 55", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [Fe]1234[Fe]567[Fe]891[Al]1%1045[Fe]45%11[Fe@@]%122[Fe@]23[Fe@@]37[Fe@]76[Fe@]8([Fe@@]94%12)[Fe]%10%117[Fe]1523\nC (1b) [C@@]123[Fe]456[Fe]781[Fe]124[Fe@@]26[Fe]357[Fe@@]812\nFe (3c) [C][Fe][C]", "cif_p1": "data_AlFe3C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlFe3C\n_chemical_formula_sum 'Al1 Fe3 C1'\n_cell_volume 52.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.0 0.0 0.0 1.0\n Fe Fe2 1 0.0 0.5 0.5 1.0\n Fe Fe3 1 0.5 0.5 0.0 1.0\n Fe Fe4 1 0.5 0.0 0.5 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", "composition": "CAlFe3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.00 0.00 0.00\nFe\n0.00 0.50 0.50\nFe\n0.50 0.50 0.00\nFe\n0.50 0.00 0.50\nC\n0.50 0.50 0.50", "composition_energy": 0.649, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04757", "zmatrix": "Pr\nPr 1 5.2\nPr 1 3.8 2 129\nPr 2 3.8 1 51 3 0\nRh 4 3.2 3 37 1 105\nRh 3 3.2 1 55 4 -52\nRh 4 3.5 6 69 5 125\nRh 4 3.2 5 76 7 -65\nO 5 2.1 4 54 1 -80\nO 5 2.1 6 18 1 0\nO 4 2.4 2 41 7 39\nO 1 2.6 6 87 10 -149\nO 6 2.1 1 52 10 -143\nO 4 2.4 2 41 1 2\nO 1 2.4 3 41 12 66\nO 8 2.1 4 54 11 56\nO 5 2.1 8 18 4 74\nO 1 2.3 9 50 14 -96\nO 6 2.1 7 18 4 28\nO 1 2.4 14 68 12 -40", "atoms_params": {}, "local_env": "Pnma\nRh (4b) [O][Rh]([O])([O])([O])([O])[O]\nPr (4c) [O][Pr]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Pr][Pr]1[Rh]O[Rh]1\nO (8d) O1[Rh]2[Pr]3[Rh]41[Pr]2[Pr]34", "cif_p1": "data_PrRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.92\n_cell_length_c 7.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrRhO3\n_chemical_formula_sum 'Pr4 Rh4 O12'\n_cell_volume 254.25\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr16 1 0.48 0.58 0.75 1.0\n Pr Pr17 1 0.98 0.92 0.25 1.0\n Pr Pr18 1 0.02 0.08 0.75 1.0\n Pr Pr19 1 0.52 0.42 0.25 1.0\n Rh Rh12 1 0.5 0.0 0.5 1.0\n Rh Rh13 1 0.0 0.5 0.5 1.0\n Rh Rh14 1 0.0 0.5 0.0 1.0\n Rh Rh15 1 0.5 0.0 0.0 1.0\n O O0 1 0.81 0.2 0.45 1.0\n O O1 1 0.31 0.3 0.55 1.0\n O O2 1 0.69 0.7 0.05 1.0\n O O3 1 0.19 0.8 0.95 1.0\n O O4 1 0.19 0.8 0.55 1.0\n O O5 1 0.69 0.7 0.45 1.0\n O O6 1 0.31 0.3 0.95 1.0\n O O7 1 0.81 0.2 0.05 1.0\n O O8 1 0.39 0.04 0.25 1.0\n O O9 1 0.89 0.46 0.75 1.0\n O O10 1 0.11 0.54 0.25 1.0\n O O11 1 0.61 0.96 0.75 1.0\n", "composition": "O12Pr4Rh4", "crystal_llm_rep": "5.4 5.9 7.9\n90 90 90\nPr\n0.48 0.58 0.75\nPr\n0.98 0.92 0.25\nPr\n0.02 0.08 0.75\nPr\n0.52 0.42 0.25\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nRh\n0.00 0.50 0.00\nRh\n0.50 0.00 0.00\nO\n0.81 0.20 0.45\nO\n0.31 0.30 0.55\nO\n0.69 0.70 0.05\nO\n0.19 0.80 0.95\nO\n0.19 0.80 0.55\nO\n0.69 0.70 0.45\nO\n0.31 0.30 0.95\nO\n0.81 0.20 0.05\nO\n0.39 0.04 0.25\nO\n0.89 0.46 0.75\nO\n0.11 0.54 0.25\nO\n0.61 0.96 0.75", "composition_energy": 0.9720000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04773", "zmatrix": "Sr\nSr 1 11.5\nN 1 5.8 2 0\nCl 2 4.9 3 180 1 90", "atoms_params": {}, "local_env": "R-3m\nCl (1a) Cl[Sr]Cl.Cl[Sr]Cl.Cl[Sr]Cl.Cl[Sr].[Sr].[Sr]\nN (1b) [Sr]1[Sr][N]2([Sr]1)[Sr][Sr][Sr]2\nSr (2c) [N][Sr][N].[N].[Cl].[Cl].[Cl]", "cif_p1": "data_Sr2NCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.46\n_cell_length_b 7.46\n_cell_length_c 7.46\n_cell_angle_alpha 30.43\n_cell_angle_beta 30.43\n_cell_angle_gamma 30.43\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2NCl\n_chemical_formula_sum 'Sr2 N1 Cl1'\n_cell_volume 94.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr2 1 0.77 0.77 0.77 1.0\n Sr Sr3 1 0.23 0.23 0.23 1.0\n N N0 1 0.5 0.5 0.5 1.0\n Cl Cl1 1 0.0 0.0 0.0 1.0\n", "composition": "ClNSr2", "crystal_llm_rep": "7.5 7.5 7.5\n30 30 30\nSr\n0.77 0.77 0.77\nSr\n0.23 0.23 0.23\nN\n0.50 0.50 0.50\nCl\n0.00 0.00 0.00", "composition_energy": 0.7659999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04776", "zmatrix": "Ce\nAl 1 5.1\nAl 2 2.8 1 78\nAl 2 2.8 3 90 1 -141\nAl 4 2.7 2 62 3 -58\nAl 3 2.7 2 62 4 -58\nNi 4 2.5 5 58 6 -112\nNi 2 2.3 3 58 6 71", "atoms_params": {}, "local_env": "Immm\nCe (1a) [Al]12[Al]34[Al]5[Al]672[Ni]281[Al]1[Al]968[Ni]657[Ce]52[Ni]278[Al]3[Al]3%102[Al]4[Ni]253[Al]38%10[Al]7[Al]1([Al]96)[Al]23\nAl (1d) [Al]1[Al][Ni]231[Al]1[Al]2[Al]2431[Al]1[Al]2[Ni]241[Al][Al]2\nNi (2j) [Ce]12[Al]345[Al]671[Ni]1895[Al]5%102[Ce]4[Al]29%10[Al]3[Al]782[Al@]615\nAl (4l) [Ce]12[Al@]34[Al@@]51[Ni@]16[Al]785[Al@@]54[Ce]3[Ni]342[Al]2[Al]674([Al]13)[Ni@@]852", "cif_p1": "data_CeAl5Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 6.23\n_cell_length_c 6.23\n_cell_angle_alpha 68.63\n_cell_angle_beta 71.38\n_cell_angle_gamma 71.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAl5Ni2\n_chemical_formula_sum 'Ce1 Al5 Ni2'\n_cell_volume 132.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce7 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.0 0.5 0.5 1.0\n Al Al1 1 0.66 0.15 0.53 1.0\n Al Al2 1 0.34 0.85 0.47 1.0\n Al Al3 1 0.34 0.47 0.85 1.0\n Al Al4 1 0.66 0.53 0.15 1.0\n Ni Ni5 1 0.76 0.74 0.74 1.0\n Ni Ni6 1 0.24 0.26 0.26 1.0\n", "composition": "Al5CeNi2", "crystal_llm_rep": "4.0 6.2 6.2\n68 71 71\nCe\n0.00 0.00 0.00\nAl\n0.00 0.50 0.50\nAl\n0.66 0.15 0.53\nAl\n0.34 0.85 0.47\nAl\n0.34 0.47 0.85\nAl\n0.66 0.53 0.15\nNi\n0.76 0.74 0.74\nNi\n0.24 0.26 0.26", "composition_energy": 2.568, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04777", "zmatrix": "Al\nAl 1 7.7\nAl 2 7.3 1 125\nAl 2 6.9 1 60 3 0\nI 2 5.4 4 51 1 -57\nI 2 2.5 5 64 1 -16\nI 4 5.4 2 51 3 57\nI 4 2.5 7 64 3 16\nI 8 4.7 7 60 4 -92\nI 2 2.5 6 120 8 20\nI 6 4.7 5 60 2 92\nI 4 2.5 8 120 10 -29\nI 8 4.7 9 62 4 -102\nI 2 2.7 10 110 6 128\nI 6 4.7 11 62 2 102\nI 4 2.7 12 110 8 -128", "atoms_params": {}, "local_env": "P2_1/c\nAl (4e) I[Al](I)(I)I\nI (4e) [Al]I\nI (4e) [Al]I\nI (4e) [Al]I.[Al]", "cif_p1": "data_AlI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.74\n_cell_length_b 10.21\n_cell_length_c 12.94\n_cell_angle_alpha 108.47\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlI3\n_chemical_formula_sum 'Al4 I12'\n_cell_volume 845.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.81 0.95 1.0\n Al Al1 1 0.5 0.19 0.55 1.0\n Al Al2 1 1.0 0.19 0.05 1.0\n Al Al3 1 0.5 0.81 0.45 1.0\n I I4 1 0.78 0.68 0.8 1.0\n I I5 1 0.28 0.32 0.7 1.0\n I I6 1 0.22 0.32 0.2 1.0\n I I7 1 0.72 0.68 0.3 1.0\n I I8 1 0.23 0.69 0.04 1.0\n I I9 1 0.73 0.31 0.46 1.0\n I I10 1 0.77 0.31 0.96 1.0\n I I11 1 0.27 0.69 0.54 1.0\n I I12 1 0.79 1.0 0.11 1.0\n I I13 1 0.29 0.0 0.39 1.0\n I I14 1 0.21 0.0 0.89 1.0\n I I15 1 0.71 1.0 0.61 1.0\n", "composition": "Al4I12", "crystal_llm_rep": "6.7 10.2 12.9\n108 90 90\nAl\n0.00 0.81 0.95\nAl\n0.50 0.19 0.55\nAl\n1.00 0.19 0.05\nAl\n0.50 0.81 0.45\nI\n0.78 0.68 0.80\nI\n0.28 0.32 0.70\nI\n0.22 0.32 0.20\nI\n0.72 0.68 0.30\nI\n0.23 0.69 0.04\nI\n0.73 0.31 0.46\nI\n0.77 0.31 0.96\nI\n0.27 0.69 0.54\nI\n0.79 1.00 0.11\nI\n0.29 0.00 0.39\nI\n0.21 0.00 0.89\nI\n0.71 1.00 0.61", "composition_energy": 6.088000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04778", "zmatrix": "Er\nEr 1 6.6\nEr 1 3.5 2 39\nEr 3 3.8 1 101 2 -103\nEr 1 3.3 3 62 2 7\nEr 1 3.8 3 74 4 92\nMn 5 2.9 1 55 3 -71\nBi 5 3.2 4 30 3 113\nBi 4 3.2 1 30 6 35", "atoms_params": {}, "local_env": "P-62m\nMn (1b) [Er]123[Er]456[Er]783[Mn]39%10%11%124[Er]4%131[Er]123[Er]2%11%13[Er]6%104[Er]579[Er]8%1212\nBi (2c) [Er]1[Er]234[Er][Er]561[Bi]4[Er]([Er]2)([Er]3)([Er]5)[Er]6\nEr (3f) [Er]1[Bi]2[Er][Bi]1[Er]1342[Mn]256[Er]783([Mn]31([Er]427([Er]5)[Er]3)[Er]8)[Er]6\nEr (3g) [Er]1[Bi]2[Er]3[Er]4[Bi]1[Er]1562[Mn]234[Er@@]36[Bi]5[Er][Bi]1[Er]23", "cif_p1": "data_Er6MnBi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.24\n_cell_length_b 8.24\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er6MnBi2\n_chemical_formula_sum 'Er6 Mn1 Bi2'\n_cell_volume 250.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er1 1 0.23 0.0 0.0 1.0\n Er Er2 1 0.0 0.61 0.5 1.0\n Er Er3 1 0.39 0.39 0.5 1.0\n Er Er4 1 0.77 0.77 0.0 1.0\n Er Er5 1 0.0 0.23 0.0 1.0\n Er Er6 1 0.61 0.0 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.5 1.0\n Bi Bi7 1 0.33 0.67 0.0 1.0\n Bi Bi8 1 0.67 0.33 0.0 1.0\n", "composition": "Bi2Er6Mn", "crystal_llm_rep": "8.2 8.2 4.3\n90 90 119\nEr\n0.23 0.00 0.00\nEr\n0.00 0.61 0.50\nEr\n0.39 0.39 0.50\nEr\n0.77 0.77 0.00\nEr\n0.00 0.23 0.00\nEr\n0.61 0.00 0.50\nMn\n0.00 0.00 0.50\nBi\n0.33 0.67 0.00\nBi\n0.67 0.33 0.00", "composition_energy": 1.0910000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04781", "zmatrix": "Zr\nZr 1 7.7\nSi 2 3.7 1 28\nSi 3 3.7 1 50 2 0\nO 3 1.6 2 106 4 163\nO 4 1.6 3 74 2 61\nO 4 1.6 1 17 6 0\nO 3 1.6 5 97 7 -33\nO 3 1.6 8 116 5 -124\nO 4 1.6 7 116 6 124\nO 4 1.6 10 97 6 124\nO 3 1.6 2 17 9 0", "atoms_params": {}, "local_env": "I4_1/amd\nSi (2a) [O][Si]([O])([O])[O]\nZr (2b) [O][Zr]([O])([O])([O])([O])[O].[O].[O]\nO (8h) [Zr][Si]O[Zr]", "cif_p1": "data_ZrSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.62\n_cell_angle_alpha 106.77\n_cell_angle_beta 106.77\n_cell_angle_gamma 115.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSiO4\n_chemical_formula_sum 'Zr2 Si2 O8'\n_cell_volume 135.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr10 1 0.12 0.88 0.25 1.0\n Zr Zr11 1 0.88 0.12 0.75 1.0\n Si Si8 1 0.62 0.38 0.25 1.0\n Si Si9 1 0.38 0.62 0.75 1.0\n O O0 1 0.8 0.37 0.07 1.0\n O O1 1 0.74 0.8 0.93 1.0\n O O2 1 0.37 0.8 0.57 1.0\n O O3 1 0.8 0.74 0.43 1.0\n O O4 1 0.26 0.2 0.07 1.0\n O O5 1 0.2 0.63 0.93 1.0\n O O6 1 0.2 0.26 0.57 1.0\n O O7 1 0.63 0.2 0.43 1.0\n", "composition": "O8Si2Zr2", "crystal_llm_rep": "5.6 5.6 5.6\n106 106 115\nZr\n0.12 0.88 0.25\nZr\n0.88 0.12 0.75\nSi\n0.62 0.38 0.25\nSi\n0.38 0.62 0.75\nO\n0.80 0.37 0.07\nO\n0.74 0.80 0.93\nO\n0.37 0.80 0.57\nO\n0.80 0.74 0.43\nO\n0.26 0.20 0.07\nO\n0.20 0.63 0.93\nO\n0.20 0.26 0.57\nO\n0.63 0.20 0.43", "composition_energy": 0.8887572815533984, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04798", "zmatrix": "Zr\nZr 1 8.6\nI 1 3.0 2 29\nI 2 3.0 3 43 1 0\nN 1 2.2 3 103 4 71\nN 2 2.2 4 103 3 -71", "atoms_params": {}, "local_env": "Pmmn\nI (2a) I[Zr][Zr](I)I.[I].[I]\nN (2a) [Zr][N]([Zr])([Zr])[Zr]\nZr (2b) [N][Zr](I)(I)([N])([N])[N]", "cif_p1": "data_ZrIN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 4.16\n_cell_length_c 9.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrIN\n_chemical_formula_sum 'Zr2 I2 N2'\n_cell_volume 155.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.25 0.75 0.91 1.0\n Zr Zr3 1 0.75 0.25 0.09 1.0\n I I4 1 0.75 0.75 0.68 1.0\n I I5 1 0.25 0.25 0.32 1.0\n N N0 1 0.25 0.25 0.98 1.0\n N N1 1 0.75 0.75 0.02 1.0\n", "composition": "I2N2Zr2", "crystal_llm_rep": "3.8 4.2 9.9\n90 90 90\nZr\n0.25 0.75 0.91\nZr\n0.75 0.25 0.09\nI\n0.75 0.75 0.68\nI\n0.25 0.25 0.32\nN\n0.25 0.25 0.98\nN\n0.75 0.75 0.02", "composition_energy": 0.954, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04799", "zmatrix": "Y\nCu 1 3.2\nCu 2 2.8 1 64\nSi 2 2.4 3 54 1 -76\nSi 2 2.4 3 54 1 104", "atoms_params": {}, "local_env": "I4/mmm\nY (1a) [Si]12[Cu@]34[Cu@]51[Cu@@]16[Cu@@]73[Si@]34[Y]489%10[Si@]%112[Cu@@]2%12[Cu@@]%13%11[Si@@]39[Cu@@]3%13[Cu@@]%12([Si@@]%102[Si@@]514)[Si]3[Si@@]678\nCu (2d) [Cu]1[Si]234[Y][Si]56([Y]2)[Cu]2784[Si]41([Y][Si]8([Cu]32)([Y]4)[Cu]6)[Cu]57\nSi (2e) [Y]1[Si]234[Si]5671[Cu@]18[Y@@]93[Y]3%104[Y@@]42[Cu@]51[Cu]7%104[Cu]6893", "cif_p1": "data_Y(CuSi)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 5.72\n_cell_angle_alpha 110.36\n_cell_angle_beta 110.36\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(CuSi)2\n_chemical_formula_sum 'Y1 Cu2 Si2'\n_cell_volume 78.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n Cu Cu2 1 0.75 0.25 0.5 1.0\n Si Si3 1 0.62 0.62 0.24 1.0\n Si Si4 1 0.38 0.38 0.76 1.0\n", "composition": "Cu2Si2Y", "crystal_llm_rep": "4.0 4.0 5.7\n110 110 90\nY\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76", "composition_energy": 0.3527572815533981, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04804", "zmatrix": "Ho\nH 1 2.2\nSe 2 2.9 1 68", "atoms_params": {}, "local_env": "P-6m2\nSe (1a) [Ho][Ho][Se][HoH].[HoH].[HoH2].[HoH2]\nH (1d) [Se]1[HoH]23[Se][Ho]45([Ho]1([Se]3)([Se]4)[Se]5)[Se]2\nHo (1f) [Se][HoH3]([Se])[Se].[Se].[Se].[Se]", "cif_p1": "data_HoHSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoHSe\n_chemical_formula_sum 'Ho1 H1 Se1'\n_cell_volume 49.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.67 0.33 0.5 1.0\n H H0 1 0.33 0.67 0.5 1.0\n Se Se1 1 0.0 0.0 0.0 1.0\n", "composition": "HHoSe", "crystal_llm_rep": "3.8 3.8 3.9\n90 90 120\nHo\n0.67 0.33 0.50\nH\n0.33 0.67 0.50\nSe\n0.00 0.00 0.00", "composition_energy": 0.34199999999999997, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04812", "zmatrix": "Tb\nTb 1 3.8\nFe 1 2.9 2 95\nFe 3 2.9 1 60 2 93\nSi 2 3.0 1 58 3 150\nSi 3 2.3 4 52 1 86", "atoms_params": {}, "local_env": "P4/nmm\nFe (2a) [Tb]12[Si]3[Tb]4[Si@@]51[Fe]1634[Si@]32[Tb]5[Si]6[Tb]13\nTb (2c) [Si]12[Tb@]34[Si@@]56[Tb@@]73[Si]3[Fe]892[Fe]2%101[Si@]1%11[Tb@@]45[Tb@]67[Si@]45[Tb]6821[Fe]%10%114[Fe]3956\nSi (2c) [Tb]123[Tb]456[Fe]783[Fe]392[Tb]2%101[Tb]14[Fe]457[Si]6832[Fe]9%1014", "cif_p1": "data_TbFeSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 6.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbFeSi\n_chemical_formula_sum 'Tb2 Fe2 Si2'\n_cell_volume 107.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb4 1 0.75 0.75 0.31 1.0\n Tb Tb5 1 0.25 0.25 0.69 1.0\n Fe Fe2 1 0.75 0.25 0.0 1.0\n Fe Fe3 1 0.25 0.75 0.0 1.0\n Si Si0 1 0.75 0.75 0.82 1.0\n Si Si1 1 0.25 0.25 0.18 1.0\n", "composition": "Fe2Si2Tb2", "crystal_llm_rep": "4.0 4.0 6.6\n90 90 90\nTb\n0.75 0.75 0.31\nTb\n0.25 0.25 0.69\nFe\n0.75 0.25 0.00\nFe\n0.25 0.75 0.00\nSi\n0.75 0.75 0.82\nSi\n0.25 0.25 0.18", "composition_energy": 0.3107572815533981, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04818", "zmatrix": "Ba\nBa 1 4.0\nBa 2 7.1 1 107\nBa 3 4.0 2 73 1 0\nBa 1 4.0 2 61 4 30\nBa 2 4.6 5 78 3 -71\nBa 3 4.0 4 61 2 -30\nBa 4 4.6 7 78 5 104\nTi 5 3.4 3 32 6 -4\nTi 5 3.7 2 60 6 63\nTi 7 3.4 1 32 8 4\nTi 7 3.7 4 60 8 -63\nO 9 1.8 4 14 3 -84\nO 8 2.7 4 37 11 -118\nO 11 1.8 2 14 1 84\nO 6 2.7 2 37 9 118\nO 9 1.8 2 14 7 7\nO 10 1.8 5 79 1 111\nO 11 1.8 4 14 5 -7\nO 12 1.8 7 79 3 -111\nO 9 1.8 6 49 13 -31\nO 10 1.8 1 21 2 -23\nO 11 1.8 8 49 15 31\nO 12 1.8 3 21 4 23\nO 7 2.6 3 48 24 -119\nO 12 1.8 8 9 20 -54\nO 5 2.6 1 48 22 119\nO 10 1.8 6 9 18 54", "atoms_params": {}, "local_env": "P2_1/c\nO (4e) O=[Ti]\nO (4e) O=[Ti]\nO (4e) O=[Ti]\nO (4e) O=[Ti]\nBa (4e) [O][Ba][O].[O].[O].[O].[O].[O]\nBa (4e) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nTi (4e) [O][Ti]([O])([O])[O]", "cif_p1": "data_Ba2TiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.24\n_cell_length_b 7.77\n_cell_length_c 10.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 93.86\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2TiO4\n_chemical_formula_sum 'Ba8 Ti4 O16'\n_cell_volume 517.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba20 1 0.72 1.0 0.7 1.0\n Ba Ba21 1 0.78 0.5 0.8 1.0\n Ba Ba22 1 0.28 0.0 0.3 1.0\n Ba Ba23 1 0.22 0.5 0.2 1.0\n Ba Ba24 1 0.27 0.66 0.57 1.0\n Ba Ba25 1 0.23 0.16 0.93 1.0\n Ba Ba26 1 0.73 0.34 0.43 1.0\n Ba Ba27 1 0.77 0.84 0.07 1.0\n Ti Ti16 1 0.24 0.22 0.58 1.0\n Ti Ti17 1 0.26 0.72 0.92 1.0\n Ti Ti18 1 0.76 0.78 0.42 1.0\n Ti Ti19 1 0.74 0.28 0.08 1.0\n O O0 1 0.16 0.32 0.43 1.0\n O O1 1 0.34 0.82 0.07 1.0\n O O2 1 0.84 0.68 0.57 1.0\n O O3 1 0.66 0.18 0.93 1.0\n O O4 1 0.49 0.33 0.64 1.0\n O O5 1 0.01 0.83 0.86 1.0\n O O6 1 0.51 0.67 0.36 1.0\n O O7 1 0.99 0.17 0.14 1.0\n O O8 1 0.02 0.26 0.69 1.0\n O O9 1 0.48 0.76 0.81 1.0\n O O10 1 0.98 0.74 0.31 1.0\n O O11 1 0.52 0.24 0.19 1.0\n O O12 1 0.71 0.01 0.44 1.0\n O O13 1 0.79 0.51 0.06 1.0\n O O14 1 0.29 0.99 0.56 1.0\n O O15 1 0.21 0.49 0.94 1.0\n", "composition": "Ba8O16Ti4", "crystal_llm_rep": "6.2 7.8 10.7\n90 93 90\nBa\n0.72 1.00 0.70\nBa\n0.78 0.50 0.80\nBa\n0.28 0.00 0.30\nBa\n0.22 0.50 0.20\nBa\n0.27 0.66 0.57\nBa\n0.23 0.16 0.93\nBa\n0.73 0.34 0.43\nBa\n0.77 0.84 0.07\nTi\n0.24 0.22 0.58\nTi\n0.26 0.72 0.92\nTi\n0.76 0.78 0.42\nTi\n0.74 0.28 0.08\nO\n0.16 0.32 0.43\nO\n0.34 0.82 0.07\nO\n0.84 0.68 0.57\nO\n0.66 0.18 0.93\nO\n0.49 0.33 0.64\nO\n0.01 0.83 0.86\nO\n0.51 0.67 0.36\nO\n0.99 0.17 0.14\nO\n0.02 0.26 0.69\nO\n0.48 0.76 0.81\nO\n0.98 0.74 0.31\nO\n0.52 0.24 0.19\nO\n0.71 0.01 0.44\nO\n0.79 0.51 0.06\nO\n0.29 0.99 0.56\nO\n0.21 0.49 0.94", "composition_energy": 3.94, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04820", "zmatrix": "Ho\nHo 1 3.7\nNi 1 2.8 2 51\nNi 3 2.4 2 63 1 -70\nPb 3 2.9 1 72 4 143", "atoms_params": {}, "local_env": "Cmmm\nPb (1a) [Ni]1234[Pb@]56[Ho]789%10[Ho]%11%124[Ho]4%131[Ho]1%142[Ho]23%11[Ho]3%1157[Ni]568[Ho]%10%13([Pb@@]9%124)[Ho]%14%115[Pb@]123\nNi (2i) [Pb]123[Ho]4567[Ho]89%101[Ho]1%11%122[Ho]2%1334[Ho]345[Ni]568[Ni]7912[Ni]%12%134[Ho]%10%1135\nHo (2j) [Pb][Ni]1[Ni]2[Ho]341([Ni]2[Pb])[Ni]([Ni]3[Pb])[Ni]4[Pb]", "cif_p1": "data_Ho2Ni2Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.92\n_cell_length_c 7.4\n_cell_angle_alpha 105.35\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2Ni2Pb\n_chemical_formula_sum 'Ho2 Ni2 Pb1'\n_cell_volume 103.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.5 0.64 0.28 1.0\n Ho Ho3 1 0.5 0.36 0.72 1.0\n Ni Ni0 1 0.0 0.2 0.4 1.0\n Ni Ni1 1 0.0 0.8 0.6 1.0\n Pb Pb4 1 0.0 0.0 0.0 1.0\n", "composition": "Ho2Ni2Pb", "crystal_llm_rep": "3.7 3.9 7.4\n105 90 90\nHo\n0.50 0.64 0.28\nHo\n0.50 0.36 0.72\nNi\n0.00 0.20 0.40\nNi\n0.00 0.80 0.60\nPb\n0.00 0.00 0.00", "composition_energy": 0.7070000000000001, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04828", "zmatrix": "Eu\nEu 1 4.5\nEu 1 3.8 2 95\nEu 2 3.8 3 47 1 180\nF 3 2.4 4 20 1 -114\nF 1 2.4 3 38 5 -47\nF 4 2.4 2 38 5 -152\nF 1 2.4 6 135 3 -40\nF 2 2.4 4 42 7 -118\nF 8 2.9 2 54 1 -163\nF 5 2.9 6 67 9 90\nF 3 2.4 1 42 6 -118\nF 4 2.4 5 66 9 76\nF 1 2.4 3 38 6 -123\nF 4 2.4 2 38 7 -123\nF 2 2.4 1 20 8 12", "atoms_params": {}, "local_env": "Pnma\nEu (4c) F[Eu](F)(F)(F)(F)F.[F].[F].[F]\nF (4c) F[Eu](F)(F)(F)F.F[Eu](F)(F)F.F[Eu]F\nF (8d) F[Eu](F)(F)F.F[Eu](F)F.F[Eu](F)F", "cif_p1": "data_EuF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 6.68\n_cell_length_c 7.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuF3\n_chemical_formula_sum 'Eu4 F12'\n_cell_volume 212.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu12 1 0.94 0.63 0.75 1.0\n Eu Eu13 1 0.44 0.87 0.25 1.0\n Eu Eu14 1 0.56 0.13 0.75 1.0\n Eu Eu15 1 0.06 0.37 0.25 1.0\n F F0 1 0.39 0.16 0.43 1.0\n F F1 1 0.89 0.34 0.57 1.0\n F F2 1 0.11 0.66 0.07 1.0\n F F3 1 0.61 0.84 0.93 1.0\n F F4 1 0.58 0.52 0.25 1.0\n F F5 1 0.08 0.98 0.75 1.0\n F F6 1 0.92 0.02 0.25 1.0\n F F7 1 0.42 0.48 0.75 1.0\n F F8 1 0.39 0.16 0.07 1.0\n F F9 1 0.89 0.34 0.93 1.0\n F F10 1 0.11 0.66 0.43 1.0\n F F11 1 0.61 0.84 0.57 1.0\n", "composition": "Eu4F12", "crystal_llm_rep": "4.5 6.7 7.1\n90 90 90\nEu\n0.94 0.63 0.75\nEu\n0.44 0.87 0.25\nEu\n0.56 0.13 0.75\nEu\n0.06 0.37 0.25\nF\n0.39 0.16 0.43\nF\n0.89 0.34 0.57\nF\n0.11 0.66 0.07\nF\n0.61 0.84 0.93\nF\n0.58 0.52 0.25\nF\n0.08 0.98 0.75\nF\n0.92 0.02 0.25\nF\n0.42 0.48 0.75\nF\n0.39 0.16 0.07\nF\n0.89 0.34 0.93\nF\n0.11 0.66 0.43\nF\n0.61 0.84 0.57", "composition_energy": 0.632, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04835", "zmatrix": "U\nU 1 6.6\nTe 2 3.2 1 34\nTe 1 3.2 3 58 2 0\nN 1 2.3 4 76 3 -141\nN 1 2.3 5 75 4 79", "atoms_params": {}, "local_env": "P4/nmm\nN (2a) [N]1[U]2[N][U]3[N]42[U]1[N][U]4[N]3\nTe (2c) [N]1[U@@]23[Te][U@]41[N][U]15([Te]4)[N][U]([N]2)([Te]3)([Te]1)[Te]5.[Te].[Te].[Te].[Te]\nU (2c) [N][U]([N])([N])[N]", "cif_p1": "data_UTeN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTeN\n_chemical_formula_sum 'U2 Te2 N2'\n_cell_volume 124.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.75 0.75 0.14 1.0\n U U5 1 0.25 0.25 0.86 1.0\n Te Te2 1 0.75 0.75 0.66 1.0\n Te Te3 1 0.25 0.25 0.34 1.0\n N N0 1 0.25 0.75 0.0 1.0\n N N1 1 0.75 0.25 0.0 1.0\n", "composition": "N2Te2U2", "crystal_llm_rep": "3.9 3.9 8.3\n90 90 90\nU\n0.75 0.75 0.14\nU\n0.25 0.25 0.86\nTe\n0.75 0.75 0.66\nTe\n0.25 0.25 0.34\nN\n0.25 0.75 0.00\nN\n0.75 0.25 0.00", "composition_energy": 0.978, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04836", "zmatrix": "Y\nGe 1 3.2\nGe 1 3.9 2 67\nRh 2 2.5 3 36 1 -90\nRh 3 2.5 2 36 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nY (1a) [Ge]12[Rh@]34[Rh@]51[Rh@@]16[Rh@]73[Ge@]34[Y]489%10[Ge@]%112[Rh@]2%12[Rh@@]%13%11[Ge@@]39[Rh@@]3%13[Rh@@]%12([Ge@@]%102[Ge@@]514)[Ge]3[Ge@@]678\nRh (2d) [Y][Ge@]12[Rh][Ge@]34[Rh]5672[Rh@]21[Y][Ge@@]16[Rh@]37[Y][Rh]1[Ge@]52[Y]4\nGe (2e) [Ge]123[Y]456[Y]781[Y]192[Y]234[Rh]345[Rh]567[Rh]681[Rh]923[Ge]456", "cif_p1": "data_Y(GeRh)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 5.97\n_cell_angle_alpha 110.34\n_cell_angle_beta 110.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(GeRh)2\n_chemical_formula_sum 'Y1 Ge2 Rh2'\n_cell_volume 89.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y2 1 0.0 0.0 0.0 1.0\n Ge Ge0 1 0.62 0.62 0.24 1.0\n Ge Ge1 1 0.38 0.38 0.76 1.0\n Rh Rh3 1 0.75 0.25 0.5 1.0\n Rh Rh4 1 0.25 0.75 0.5 1.0\n", "composition": "Ge2Rh2Y", "crystal_llm_rep": "4.1 4.1 6.0\n110 110 90\nY\n0.00 0.00 0.00\nGe\n0.62 0.62 0.24\nGe\n0.38 0.38 0.76\nRh\n0.75 0.25 0.50\nRh\n0.25 0.75 0.50", "composition_energy": 0.9360000000000002, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-04838", "zmatrix": "Hf\nHf 1 7.5\nHf 2 4.8 1 165\nHf 2 3.1 1 23 3 0\nSn 2 3.1 3 39 4 0\nSn 4 3.1 1 39 2 0\nC 1 2.3 6 99 4 -132\nC 2 2.3 4 47 6 -90", "atoms_params": {}, "local_env": "P6_3/mmc\nC (2a) [Hf]1[Hf]2[Hf]3C42[Hf]1[Hf]4[Hf]3\nSn (2d) [Sn]1[Hf]23[Sn][Hf]41[Hf]156[Hf]784[Sn][Hf]42([Hf]3([Sn]184)([Sn]5)[Sn]6)[Sn]7\nHf (4f) [C][Hf]([Sn])([Sn])([Sn])([C])[C]", "cif_p1": "data_Hf2SnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33\n_cell_length_b 3.33\n_cell_length_c 14.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2SnC\n_chemical_formula_sum 'Hf4 Sn2 C2'\n_cell_volume 140.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf4 1 0.33 0.67 0.08 1.0\n Hf Hf5 1 0.67 0.33 0.58 1.0\n Hf Hf6 1 0.67 0.33 0.92 1.0\n Hf Hf7 1 0.33 0.67 0.42 1.0\n Sn Sn2 1 0.33 0.67 0.75 1.0\n Sn Sn3 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", "composition": "C2Hf4Sn2", "crystal_llm_rep": "3.3 3.3 14.6\n90 90 120\nHf\n0.33 0.67 0.08\nHf\n0.67 0.33 0.58\nHf\n0.67 0.33 0.92\nHf\n0.33 0.67 0.42\nSn\n0.33 0.67 0.75\nSn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", "composition_energy": 1.632, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04839", "zmatrix": "Th\nPb 1 3.5\nPb 1 3.5 2 60\nPb 1 3.5 2 60 3 71", "atoms_params": {}, "local_env": "Pm-3m\nTh (1a) [Pb][Th]([Pb])([Pb])([Pb])([Pb])[Pb].[Pb].[Pb].[Pb].[Pb].[Pb].[Pb]\nPb (3c) [Pb]1[Th]234[Pb][Th]561[Pb]14[Th]4([Pb]2)([Pb]3)[Pb][Th]1([Pb]5)([Pb]6)[Pb]4", "cif_p1": "data_ThPb3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThPb3\n_chemical_formula_sum 'Th1 Pb3'\n_cell_volume 119.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th3 1 0.0 0.0 0.0 1.0\n Pb Pb0 1 0.0 0.5 0.5 1.0\n Pb Pb1 1 0.5 0.5 0.0 1.0\n Pb Pb2 1 0.5 0.0 0.5 1.0\n", "composition": "Pb3Th", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nTh\n0.00 0.00 0.00\nPb\n0.00 0.50 0.50\nPb\n0.50 0.50 0.00\nPb\n0.50 0.00 0.50", "composition_energy": 2.015, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-04845", "zmatrix": "Y\nY 1 4.0\nY 1 4.0 2 90\nY 3 4.0 2 45 1 180\nMg 3 3.4 1 54 2 42\nMg 2 3.4 5 107 4 -88\nCu 4 2.9 3 47 5 77\nCu 3 2.9 1 47 5 77\nCu 1 2.9 2 47 5 77\nCu 2 2.9 4 47 5 77", "atoms_params": {}, "local_env": "P4/mbm\nMg (2a) [Mg]1[Cu]234[Y]5678[Y]9%10%112[Y]2%123[Y]345[Y]45%13[Cu]%14%151[Y]19([Y]64%14([Mg]7)[Cu]8%101)([Y]25%15[Cu]%123%13)[Mg]%11\nCu (4g) [Mg]1[Y]234[Y]561[Y]1784[Cu]49%103[Y@@]32[Y]254[Cu]619[Y]7%1032[Mg]8\nY (4h) [Mg]1[Cu]2[Mg][Cu]3[Cu]1[Y]1423[Cu]2[Mg][Cu]4[Cu]1[Mg]2", "cif_p1": "data_Y2MgCu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 7.68\n_cell_length_c 7.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2MgCu2\n_chemical_formula_sum 'Y4 Mg2 Cu4'\n_cell_volume 217.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y6 1 0.5 0.33 0.83 1.0\n Y Y7 1 0.5 0.17 0.33 1.0\n Y Y8 1 0.5 0.83 0.67 1.0\n Y Y9 1 0.5 0.67 0.17 1.0\n Mg Mg0 1 0.0 0.5 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n Cu Cu2 1 0.0 0.88 0.38 1.0\n Cu Cu3 1 0.0 0.62 0.88 1.0\n Cu Cu4 1 0.0 0.12 0.62 1.0\n Cu Cu5 1 0.0 0.38 0.12 1.0\n", "composition": "Cu4Mg2Y4", "crystal_llm_rep": "3.7 7.7 7.7\n90 90 90\nY\n0.50 0.33 0.83\nY\n0.50 0.17 0.33\nY\n0.50 0.83 0.67\nY\n0.50 0.67 0.17\nMg\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00\nCu\n0.00 0.88 0.38\nCu\n0.00 0.62 0.88\nCu\n0.00 0.12 0.62\nCu\n0.00 0.38 0.12", "composition_energy": 0.53, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04853", "zmatrix": "Li\nLi 1 7.0\nTa 2 3.0 1 180\nTa 1 3.0 2 0 3 -90\nO 4 1.9 2 60 1 88\nO 4 2.1 1 50 5 59\nO 4 2.1 1 50 6 -120\nO 4 2.1 1 50 7 -120\nO 4 1.9 8 89 6 91\nO 4 1.9 7 89 8 91", "atoms_params": {}, "local_env": "R3c\nLi (2a) [Li][O].[O].[O].[O].[O].[O]\nTa (2a) [O][Ta]([O])([O])([O])([O])[O]\nO (6b) [Li]O[Ta].[Li][Ta]", "cif_p1": "data_LiTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 56.14\n_cell_angle_beta 56.14\n_cell_angle_gamma 56.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTaO3\n_chemical_formula_sum 'Li2 Ta2 O6'\n_cell_volume 109.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.28 0.28 0.28 1.0\n Li Li1 1 0.78 0.78 0.78 1.0\n Ta Ta8 1 1.0 1.0 1.0 1.0\n Ta Ta9 1 0.5 0.5 0.5 1.0\n O O2 1 0.62 0.23 0.86 1.0\n O O3 1 0.73 0.12 0.36 1.0\n O O4 1 0.12 0.36 0.73 1.0\n O O5 1 0.36 0.73 0.12 1.0\n O O6 1 0.86 0.62 0.23 1.0\n O O7 1 0.23 0.86 0.62 1.0\n", "composition": "Li2O6Ta2", "crystal_llm_rep": "5.5 5.5 5.5\n56 56 56\nLi\n0.28 0.28 0.28\nLi\n0.78 0.78 0.78\nTa\n1.00 1.00 1.00\nTa\n0.50 0.50 0.50\nO\n0.62 0.23 0.86\nO\n0.73 0.12 0.36\nO\n0.12 0.36 0.73\nO\n0.36 0.73 0.12\nO\n0.86 0.62 0.23\nO\n0.23 0.86 0.62", "composition_energy": 0.5720000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04856", "zmatrix": "Ag\nAg 1 3.2\nAg 1 5.4 2 109\nAg 2 3.0 1 60 3 151\nAg 1 3.0 3 30 2 -123\nAg 1 6.2 5 87 3 55\nAg 6 3.2 1 58 4 55\nAg 7 3.0 1 31 2 1\nHg 3 3.5 6 14 7 42\nHg 7 3.4 8 64 1 35\nHg 1 3.4 5 64 8 -35\nHg 4 3.5 8 66 10 -74\nO 10 2.1 1 35 9 36\nO 11 2.1 5 72 3 -100\nO 11 2.1 8 35 9 36\nO 9 2.1 5 31 3 42\nO 1 2.1 2 42 4 -109\nO 10 2.1 12 40 7 -90\nO 12 2.1 8 31 4 42\nO 9 2.1 7 31 6 42", "atoms_params": {}, "local_env": "P4_32_12\nHg (4a) [O][Hg][O].[O].[O]\nO (8b) [Ag]O[Hg].[Ag].[Hg]\nAg (8b) [O][Ag][O]", "cif_p1": "data_Ag2HgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.39\n_cell_length_b 6.39\n_cell_length_c 8.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2HgO2\n_chemical_formula_sum 'Ag8 Hg4 O8'\n_cell_volume 346.02\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag8 1 0.5 0.74 0.63 1.0\n Ag Ag9 1 1.0 0.76 0.62 1.0\n Ag Ag10 1 0.24 0.0 0.88 1.0\n Ag Ag11 1 0.76 1.0 0.38 1.0\n Ag Ag12 1 0.26 0.5 0.87 1.0\n Ag Ag13 1 0.0 0.24 0.12 1.0\n Ag Ag14 1 0.5 0.26 0.13 1.0\n Ag Ag15 1 0.74 0.5 0.37 1.0\n Hg Hg16 1 0.22 0.22 0.5 1.0\n Hg Hg17 1 0.28 0.72 0.25 1.0\n Hg Hg18 1 0.72 0.28 0.75 1.0\n Hg Hg19 1 0.78 0.78 0.0 1.0\n O O0 1 0.25 0.63 0.49 1.0\n O O1 1 0.75 0.37 0.99 1.0\n O O2 1 0.63 0.25 0.51 1.0\n O O3 1 0.13 0.25 0.74 1.0\n O O4 1 0.75 0.87 0.76 1.0\n O O5 1 0.37 0.75 0.01 1.0\n O O6 1 0.87 0.75 0.24 1.0\n O O7 1 0.25 0.13 0.26 1.0\n", "composition": "Ag8Hg4O8", "crystal_llm_rep": "6.4 6.4 8.5\n90 90 90\nAg\n0.50 0.74 0.63\nAg\n1.00 0.76 0.62\nAg\n0.24 0.00 0.88\nAg\n0.76 1.00 0.38\nAg\n0.26 0.50 0.87\nAg\n0.00 0.24 0.12\nAg\n0.50 0.26 0.13\nAg\n0.74 0.50 0.37\nHg\n0.22 0.22 0.50\nHg\n0.28 0.72 0.25\nHg\n0.72 0.28 0.75\nHg\n0.78 0.78 0.00\nO\n0.25 0.63 0.49\nO\n0.75 0.37 0.99\nO\n0.63 0.25 0.51\nO\n0.13 0.25 0.74\nO\n0.75 0.87 0.76\nO\n0.37 0.75 0.01\nO\n0.87 0.75 0.24\nO\n0.25 0.13 0.26", "composition_energy": 2.3080000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04880", "zmatrix": "Zr\nZr 1 3.0\nZr 2 3.4 1 64\nZr 1 3.4 2 64 3 -180\nNi 2 2.8 4 52 1 142\nNi 5 2.6 4 62 2 -134", "atoms_params": {}, "local_env": "I4/mcm\nNi (2a) [Ni]1234[Zr]567[Zr]89%101[Zr]1%11%122[Zr]235[Zr]35%137[Ni]7481[Zr]1%1225[Zr]2%10%11[Zr]693[Ni]%13712\nZr (4h) [Zr]1234[Zr@]56[Ni]7893[Zr]3%10%111[Zr]1%122[Zr]2%13%144[Zr]4%156[Ni]6%1657[Zr]583[Zr]37%10[Ni]8%10%111[Zr]1%122[Zr@]%144[Ni]27%101[Zr]9%1368[Zr]%15%16532", "cif_p1": "data_Zr2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.26\n_cell_length_b 5.3\n_cell_length_c 5.3\n_cell_angle_alpha 75.73\n_cell_angle_beta 60.23\n_cell_angle_gamma 60.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Ni\n_chemical_formula_sum 'Zr4 Ni2'\n_cell_volume 111.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.34 0.5 0.83 1.0\n Zr Zr1 1 0.66 0.5 0.17 1.0\n Zr Zr2 1 0.84 0.83 0.5 1.0\n Zr Zr3 1 0.16 0.17 0.5 1.0\n Ni Ni4 1 0.75 0.0 0.0 1.0\n Ni Ni5 1 0.25 0.0 0.0 1.0\n", "composition": "Ni2Zr4", "crystal_llm_rep": "5.3 5.3 5.3\n75 60 60\nZr\n0.34 0.50 0.83\nZr\n0.66 0.50 0.17\nZr\n0.84 0.83 0.50\nZr\n0.16 0.17 0.50\nNi\n0.75 0.00 0.00\nNi\n0.25 0.00 0.00", "composition_energy": 0.30600000000000005, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-04882", "zmatrix": "Bi\nBi 1 6.9\nBr 1 3.2 2 36\nBr 2 3.2 3 60 1 0\nO 2 2.3 4 76 3 -142\nO 2 2.3 5 73 4 79", "atoms_params": {}, "local_env": "P4/nmm\nO (2a) [Bi]1O[Bi]2O[Bi]O[Bi](O1)O2\nBr (2c) [Bi]1O[Bi]O[Bi]O[Bi]O1.[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBi (2c) [O][Bi]([O])[O].[O].[Br].[Br].[Br].[Br]", "cif_p1": "data_BiBrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 8.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiBrO\n_chemical_formula_sum 'Bi2 Br2 O2'\n_cell_volume 138.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi4 1 0.75 0.75 0.86 1.0\n Bi Bi5 1 0.25 0.25 0.14 1.0\n Br Br2 1 0.25 0.25 0.68 1.0\n Br Br3 1 0.75 0.75 0.32 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n", "composition": "Bi2Br2O2", "crystal_llm_rep": "4.0 4.0 8.9\n90 90 90\nBi\n0.75 0.75 0.86\nBi\n0.25 0.25 0.14\nBr\n0.25 0.25 0.68\nBr\n0.75 0.75 0.32\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", "composition_energy": 1.658, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04887", "zmatrix": "Li\nLi 1 4.4\nLi 2 2.7 1 36\nLi 1 2.7 2 36 3 180\nGa 3 2.7 4 57 1 90\nGa 4 2.7 3 57 2 -90", "atoms_params": {}, "local_env": "Cmcm\nLi (2c) [Li][Ga][Ga]([Ga])[Li].[Li][Ga][Li].[Li][Ga][Li].[Li].[Li].[Li]\nGa (2c) [Li][Ga][Ga]([Ga])[Li].[Li][Li].[Li][Li].[Li][Li].[Li][Li].[Li][Li]\nLi (2c) [Li][Ga][Ga][Ga].[Li][Ga][Ga][Ga]([Li])[Li].[Li][Ga][Li].[Li]", "cif_p1": "data_Li2Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.53\n_cell_length_c 5.21\n_cell_angle_alpha 115.77\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Ga\n_chemical_formula_sum 'Li4 Ga2'\n_cell_volume 93.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.59 0.17 1.0\n Li Li1 1 0.75 0.41 0.83 1.0\n Li Li2 1 0.75 0.76 0.52 1.0\n Li Li3 1 0.25 0.24 0.48 1.0\n Ga Ga4 1 0.25 0.92 0.84 1.0\n Ga Ga5 1 0.75 0.08 0.16 1.0\n", "composition": "Ga2Li4", "crystal_llm_rep": "4.4 4.5 5.2\n115 90 90\nLi\n0.25 0.59 0.17\nLi\n0.75 0.41 0.83\nLi\n0.75 0.76 0.52\nLi\n0.25 0.24 0.48\nGa\n0.25 0.92 0.84\nGa\n0.75 0.08 0.16", "composition_energy": 0.9299999999999999, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-04889", "zmatrix": "Nb\nNb 1 6.5\nSb 1 3.0 2 55\nSb 2 3.0 1 55 3 -180\nSb 1 2.9 4 40 3 -82\nSb 2 2.9 3 40 4 82", "atoms_params": {}, "local_env": "C2/m\nSb (2i) [Sb]1[Sb][Nb]2345[Sb][Nb]675[Sb][Nb@@]51[Sb][Sb][Nb]184[Sb]2[Nb]71([Sb]5)([Sb]36)[Sb]8\nNb (2i) [Sb][Nb]12[Sb][Nb]34([Sb]1)([Sb]2)[Sb][Sb]4[Sb]3.[Sb]\nSb (2i) [Sb][Sb]1[Nb@@]23[Nb@@]41[Sb][Sb]4[Nb]([Sb]3[Sb]2)([Sb])[Sb]", "cif_p1": "data_NbSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 5.49\n_cell_length_c 7.59\n_cell_angle_alpha 78.4\n_cell_angle_beta 75.98\n_cell_angle_gamma 70.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSb2\n_chemical_formula_sum 'Nb2 Sb4'\n_cell_volume 138.86\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.85 0.11 0.19 1.0\n Nb Nb1 1 0.15 0.89 0.81 1.0\n Sb Sb2 1 0.59 0.7 0.11 1.0\n Sb Sb3 1 0.41 0.3 0.89 1.0\n Sb Sb4 1 0.15 0.24 0.46 1.0\n Sb Sb5 1 0.85 0.76 0.54 1.0\n", "composition": "Nb2Sb4", "crystal_llm_rep": "3.7 5.5 7.6\n78 75 70\nNb\n0.85 0.11 0.19\nNb\n0.15 0.89 0.81\nSb\n0.59 0.70 0.11\nSb\n0.41 0.30 0.89\nSb\n0.15 0.24 0.46\nSb\n0.85 0.76 0.54", "composition_energy": 1.9140000000000001, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-04893", "zmatrix": "K\nK 1 4.0\nLi 2 3.4 1 93\nLi 3 3.2 2 61 1 -92\nSe 3 2.7 4 53 2 -82\nSe 1 3.4 2 55 5 180", "atoms_params": {}, "local_env": "P4/nmm\nLi (2a) [Li][Se][Li].[Li][Se][Li].[K][Se].[Li].[K].[K].[K].[Se]\nK (2c) [Li][Se][Li].[K][Se][K].[Li][Se].[Li][Se].[K].[K].[K].[Se]\nSe (2c) [Li][Se][Li].[Li][K].[K][K].[Li].[K].[K]", "cif_p1": "data_KLiSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 7.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiSe\n_chemical_formula_sum 'K2 Li2 Se2'\n_cell_volume 150.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.25 0.25 0.66 1.0\n K K3 1 0.75 0.75 0.34 1.0\n Li Li0 1 0.25 0.75 0.0 1.0\n Li Li1 1 0.75 0.25 0.0 1.0\n Se Se4 1 0.25 0.25 0.19 1.0\n Se Se5 1 0.75 0.75 0.81 1.0\n", "composition": "K2Li2Se2", "crystal_llm_rep": "4.5 4.5 7.3\n90 90 90\nK\n0.25 0.25 0.66\nK\n0.75 0.75 0.34\nLi\n0.25 0.75 0.00\nLi\n0.75 0.25 0.00\nSe\n0.25 0.25 0.19\nSe\n0.75 0.75 0.81", "composition_energy": 0.702, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04898", "zmatrix": "Th\nNi 1 5.7\nNi 1 2.8 2 0\nNi 3 2.5 1 73 2 58\nNi 2 2.5 3 55 4 32\nNi 3 2.5 5 60 4 -71", "atoms_params": {}, "local_env": "P6/mmm\nTh (1a) [Th@]123[Ni]4567[Ni@]89[Ni]%10%11%121[Ni@]14[Ni@@]45[Ni]5%13%147[Ni]7%15%163[Ni@@]3([Ni]%17%18%192[Ni]2%20%12([Ni@@]%101[Ni@@]3%19%20)[Ni@@]9%11[Ni@]%182[Ni@]7%17[Ni@@]%13%15[Ni@]685)[Ni@]4%14%16\nNi (2c) [Ni]123[Ni]4567[Th]89%102[Ni]2%11%121[Th]1%1334[Ni]34%145[Ni]5%1568[Ni]6723[Ni]23%111[Ni]19%126[Ni]%105[Th]%14%1531[Ni]%1342\nNi (3g) [Th]1234[Th]567[Ni]891[Ni]1%10%114[Ni]4%12%133[Ni]325[Ni]25%146[Ni]6%1578[Ni]7891[Th]1%10%12[Ni]432([Ni]%11%13567)[Th]%14%1581", "cif_p1": "data_ThNi5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThNi5\n_chemical_formula_sum 'Th1 Ni5'\n_cell_volume 83.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.0 1.0 0.0 1.0\n Ni Ni1 1 0.0 0.33 0.67 1.0\n Ni Ni2 1 0.0 0.67 0.33 1.0\n Ni Ni3 1 0.5 0.5 0.0 1.0\n Ni Ni4 1 0.5 0.5 0.5 1.0\n Ni Ni5 1 0.5 1.0 0.5 1.0\n", "composition": "Ni5Th", "crystal_llm_rep": "4.0 4.9 4.9\n119 90 90\nTh\n0.00 1.00 0.00\nNi\n0.00 0.33 0.67\nNi\n0.00 0.67 0.33\nNi\n0.50 0.50 0.00\nNi\n0.50 0.50 0.50\nNi\n0.50 1.00 0.50", "composition_energy": 0.10099999999999999, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-04907", "zmatrix": "K\nK 1 4.3\nAu 2 3.9 1 104\nAu 3 3.6 1 33 2 123\nSe 1 3.5 2 58 4 90\nSe 2 3.5 1 58 3 60", "atoms_params": {}, "local_env": "Cmcm\nAu (2a) [Se][Au][Se]\nSe (2c) [Au][Se][Au].[K].[K]\nK (2c) [K][Se][Au].[K][Se][Au].[Au][Se][Au].[Au][Se][Au].[K].[Se]", "cif_p1": "data_KAuSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 7.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 101.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAuSe\n_chemical_formula_sum 'K2 Au2 Se2'\n_cell_volume 195.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.36 0.64 0.75 1.0\n K K1 1 0.64 0.36 0.25 1.0\n Au Au4 1 0.0 0.0 0.0 1.0\n Au Au5 1 0.0 0.0 0.5 1.0\n Se Se2 1 0.8 0.2 0.75 1.0\n Se Se3 1 0.2 0.8 0.25 1.0\n", "composition": "Au2K2Se2", "crystal_llm_rep": "5.2 5.2 7.3\n90 90 101\nK\n0.36 0.64 0.75\nK\n0.64 0.36 0.25\nAu\n0.00 0.00 0.00\nAu\n0.00 0.00 0.50\nSe\n0.80 0.20 0.75\nSe\n0.20 0.80 0.25", "composition_energy": 0.73, "geometry_energy": 0.3333333333333333}, {"mbid": "mb-log-gvrh-04908", "zmatrix": "Zr\nZr 1 3.4\nZr 2 3.0 1 64\nZr 2 3.4 3 64 1 -180\nSi 1 2.8 3 98 2 178\nSi 5 2.7 3 32 1 109", "atoms_params": {}, "local_env": "I4/mcm\nSi (2a) [Si]1234[Zr]567[Zr]892[Zr]2%10%111[Zr]1%1235[Si]3542[Zr]24%10%12[Zr]%1071[Zr]168[Zr]9%1132[Si]54%101\nZr (4h) [Zr]1234[Zr]5678[Zr]9%10%11[Zr@@]%123[Zr@@]49[Si@@]7%10[Si@]36[Zr@]41[Zr@]12[Si@]5([Si@@]8%11%12)[Zr@]341", "cif_p1": "data_Zr2Si\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.39\n_cell_length_c 5.39\n_cell_angle_alpha 75.85\n_cell_angle_beta 60.37\n_cell_angle_gamma 60.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Si\n_chemical_formula_sum 'Zr4 Si2'\n_cell_volume 117.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.16 0.5 0.18 1.0\n Zr Zr3 1 0.34 0.82 0.5 1.0\n Zr Zr4 1 0.66 0.18 0.5 1.0\n Zr Zr5 1 0.84 0.5 0.82 1.0\n Si Si0 1 0.25 0.0 0.0 1.0\n Si Si1 1 0.75 0.0 0.0 1.0\n", "composition": "Si2Zr4", "crystal_llm_rep": "5.3 5.4 5.4\n75 60 60\nZr\n0.16 0.50 0.18\nZr\n0.34 0.82 0.50\nZr\n0.66 0.18 0.50\nZr\n0.84 0.50 0.82\nSi\n0.25 0.00 0.00\nSi\n0.75 0.00 0.00", "composition_energy": 0.5467572815533981, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-04914", "zmatrix": "Tl\nTl 1 3.7\nTl 2 3.4 1 61\nTl 2 3.6 3 64 1 -180\nPd 3 3.0 1 52 2 65\nPd 2 3.0 4 52 3 -65", "atoms_params": {}, "local_env": "I4/mcm\nPd (2a) [Tl][Pd]12([Tl])[Tl][Pd]342([Tl]1)[Tl][Pd]4([Tl]3)([Tl])[Tl]\nTl (4h) [Tl]1[Tl][Pd]2345[Tl][Pd]6781[Tl][Pd]198[Tl]7[Tl]4[Pd]5([Tl]26)([Tl]3)([Tl]9)[Tl][Tl]1.[Tl]", "cif_p1": "data_Tl2Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 105.65\n_cell_angle_beta 105.65\n_cell_angle_gamma 117.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2Pd\n_chemical_formula_sum 'Tl4 Pd2'\n_cell_volume 139.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.33 0.83 0.17 1.0\n Tl Tl1 1 0.17 0.33 0.5 1.0\n Tl Tl2 1 0.83 0.67 0.5 1.0\n Tl Tl3 1 0.67 0.17 0.83 1.0\n Pd Pd4 1 0.25 0.25 0.0 1.0\n Pd Pd5 1 0.75 0.75 1.0 1.0\n", "composition": "Pd2Tl4", "crystal_llm_rep": "5.7 5.7 5.7\n105 105 117\nTl\n0.33 0.83 0.17\nTl\n0.17 0.33 0.50\nTl\n0.83 0.67 0.50\nTl\n0.67 0.17 0.83\nPd\n0.25 0.25 0.00\nPd\n0.75 0.75 1.00", "composition_energy": 2.8160000000000003, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-04922", "zmatrix": "Nb\nNb 1 8.8\nS 1 4.2 2 27\nS 3 4.0 2 50 1 0\nS 4 3.1 2 68 3 -180\nS 3 3.1 1 68 4 180", "atoms_params": {}, "local_env": "P6_3/mmc\nNb (2b) [S][Nb]([S])([S])([S])([S])[S]\nS (4f) [S][Nb]12([S])[S]3[Nb]1([Nb]23([S])[S])([S])[S]", "cif_p1": "data_NbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 13.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb2 S4'\n_cell_volume 129.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 1.0 0.75 1.0\n Nb Nb1 1 1.0 0.0 0.25 1.0\n S S2 1 0.67 0.33 0.63 1.0\n S S3 1 0.33 0.67 0.37 1.0\n S S4 1 0.33 0.67 0.13 1.0\n S S5 1 0.67 0.33 0.87 1.0\n", "composition": "Nb2S4", "crystal_llm_rep": "3.4 3.4 13.2\n90 90 120\nNb\n0.00 1.00 0.75\nNb\n1.00 0.00 0.25\nS\n0.67 0.33 0.63\nS\n0.33 0.67 0.37\nS\n0.33 0.67 0.13\nS\n0.67 0.33 0.87", "composition_energy": 1.214, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04941", "zmatrix": "Ca\nCa 1 3.4\nGa 2 3.3 1 80\nGa 1 3.3 2 80 3 -180\nN 3 1.9 1 0 2 0\nN 4 1.9 2 0 1 0", "atoms_params": {}, "local_env": "P4/nmm\nN (2c) [Ca][N]1([Ca])[Ca][Ca][Ga]1.[Ca]\nCa (2c) [N][Ca][N].[N].[N].[N].[Ga]\nGa (2c) [N][Ga]", "cif_p1": "data_CaGaN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 7.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGaN\n_chemical_formula_sum 'Ca2 Ga2 N2'\n_cell_volume 97.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.5 0.65 1.0\n Ca Ca1 1 0.5 0.0 0.35 1.0\n Ga Ga2 1 0.0 0.5 0.08 1.0\n Ga Ga3 1 0.5 0.0 0.92 1.0\n N N4 1 0.0 0.5 0.33 1.0\n N N5 1 0.5 0.0 0.67 1.0\n", "composition": "Ca2Ga2N2", "crystal_llm_rep": "3.6 3.6 7.6\n90 90 90\nCa\n0.00 0.50 0.65\nCa\n0.50 0.00 0.35\nGa\n0.00 0.50 0.08\nGa\n0.50 0.00 0.92\nN\n0.00 0.50 0.33\nN\n0.50 0.00 0.67", "composition_energy": 1.444, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04945", "zmatrix": "K\nK 1 4.9\nMn 1 3.7 2 122\nMn 3 2.7 1 69 2 -104\nP 2 3.3 1 92 3 -155\nP 3 2.3 4 54 1 -69", "atoms_params": {}, "local_env": "P4/nmm\nMn (2a) [Mn]12P3[Mn]456782P1[Mn]5P7[Mn]6P8[Mn]34\nK (2c) [K][P][K].[K][P][K].[P][K].[P]\nP (2c) [Mn]12[Mn]3[P]42[Mn]1[Mn]34", "cif_p1": "data_KMnP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 10.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnP\n_chemical_formula_sum 'K2 Mn2 P2'\n_cell_volume 150.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.75 0.3 1.0\n K K3 1 0.25 0.25 0.7 1.0\n Mn Mn4 1 0.25 0.75 0.0 1.0\n Mn Mn5 1 0.75 0.25 0.0 1.0\n P P0 1 0.75 0.75 0.88 1.0\n P P1 1 0.25 0.25 0.12 1.0\n", "composition": "K2Mn2P2", "crystal_llm_rep": "3.8 3.8 10.5\n90 90 90\nK\n0.75 0.75 0.30\nK\n0.25 0.25 0.70\nMn\n0.25 0.75 0.00\nMn\n0.75 0.25 0.00\nP\n0.75 0.75 0.88\nP\n0.25 0.25 0.12", "composition_energy": 0.706, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04949", "zmatrix": "Nb\nNb 1 4.6\nSi 2 2.7 1 113\nSi 3 2.5 2 62 1 103\nAs 1 2.7 2 34 3 150\nAs 2 2.7 1 34 5 -180", "atoms_params": {}, "local_env": "P4/nmm\nSi (2a) [Nb]12[Si]3[Nb]4[Nb@@]56[Si]1[Si]1735[Nb@@]2([Si]41)[Si]67\nAs (2c) [As]1[Nb]2[Nb@]34[As][Nb@@]51[As][Nb@]14[Nb@]2([As]5)[As]31\nNb (2c) [As][Nb]123([As])[Si]4[Si]2[Si]1[Si]34.[As].[As].[As]", "cif_p1": "data_NbSiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 7.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSiAs\n_chemical_formula_sum 'Nb2 Si2 As2'\n_cell_volume 98.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.75 0.75 0.75 1.0\n Nb Nb5 1 0.25 0.25 0.25 1.0\n Si Si0 1 0.25 0.75 0.0 1.0\n Si Si1 1 0.75 0.25 0.0 1.0\n As As2 1 0.25 0.25 0.61 1.0\n As As3 1 0.75 0.75 0.39 1.0\n", "composition": "As2Nb2Si2", "crystal_llm_rep": "3.5 3.5 8.0\n90 90 90\nNb\n0.75 0.75 0.75\nNb\n0.25 0.25 0.25\nSi\n0.25 0.75 0.00\nSi\n0.75 0.25 0.00\nAs\n0.25 0.25 0.61\nAs\n0.75 0.75 0.39", "composition_energy": 1.006757281553398, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04965", "zmatrix": "B\nB 1 7.8\nB 1 3.2 2 27\nB 2 3.2 3 43 1 0\nMo 3 2.2 2 43 4 180\nMo 4 2.2 1 43 3 -180", "atoms_params": {}, "local_env": "R-3m\nMo (2c) [B][B]12[B][Mo]342([B]1)B1[B]B4[B]B3[B]1\nB (2c) [Mo@]123[Mo@@]45[Mo]673[B@]38[B@]91[B@@]14[Mo]4%102[Mo]531[Mo]78%10[B@]694\nB (2c) [Mo]12[Mo]3[Mo]1B1[Mo]45B2[B]15B34", "cif_p1": "data_B2Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 7.2\n_cell_angle_alpha 77.87\n_cell_angle_beta 77.87\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2Mo\n_chemical_formula_sum 'B4 Mo2'\n_cell_volume 55.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.33 0.33 0.0 1.0\n B B1 1 0.67 0.67 1.0 1.0\n B B2 1 0.18 0.18 0.46 1.0\n B B3 1 0.82 0.82 0.54 1.0\n Mo Mo4 1 0.08 0.08 0.77 1.0\n Mo Mo5 1 0.92 0.92 0.23 1.0\n", "composition": "B4Mo2", "crystal_llm_rep": "3.0 3.0 7.2\n77 77 60\nB\n0.33 0.33 0.00\nB\n0.67 0.67 1.00\nB\n0.18 0.18 0.46\nB\n0.82 0.82 0.54\nMo\n0.08 0.08 0.77\nMo\n0.92 0.92 0.23", "composition_energy": 0.8320000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-04972", "zmatrix": "Pb\nPb 1 4.0\nO 1 2.2 2 90\nO 1 2.2 3 180 2 -41\nO 1 2.2 2 26 3 -90\nO 1 2.2 5 77 4 90", "atoms_params": {}, "local_env": "P4_2/mnm\nPb (2a) [O][Pb]([O])([O])[O].[O].[O]\nO (4f) [Pb]O[Pb].[Pb]", "cif_p1": "data_PbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 5.08\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbO2\n_chemical_formula_sum 'Pb2 O4'\n_cell_volume 89.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.5 0.5 0.5 1.0\n Pb Pb1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.19 0.81 1.0\n O O3 1 0.5 0.81 0.19 1.0\n O O4 1 0.0 0.31 0.31 1.0\n O O5 1 0.0 0.69 0.69 1.0\n", "composition": "O4Pb2", "crystal_llm_rep": "3.4 5.1 5.1\n90 90 90\nPb\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.19 0.81\nO\n0.50 0.81 0.19\nO\n0.00 0.31 0.31\nO\n0.00 0.69 0.69", "composition_energy": 1.5660000000000003, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-04975", "zmatrix": "Sm\nB 1 3.0\nB 2 1.8 1 132\nB 2 1.8 3 90 1 -67\nB 4 1.8 2 60 3 55\nB 2 1.8 3 60 4 -55\nB 3 1.8 5 60 4 -55", "atoms_params": {}, "local_env": "Pm-3m\nB (6f) [B][B]12B3B1[B]B23\nSm (1a)", "cif_p1": "data_SmB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmB6\n_chemical_formula_sum 'Sm1 B6'\n_cell_volume 69.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm6 1 0.0 0.0 0.0 1.0\n B B0 1 0.2 0.5 0.5 1.0\n B B1 1 0.5 0.5 0.8 1.0\n B B2 1 0.5 0.5 0.2 1.0\n B B3 1 0.5 0.2 0.5 1.0\n B B4 1 0.5 0.8 0.5 1.0\n B B5 1 0.8 0.5 0.5 1.0\n", "composition": "B6Sm", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSm\n0.00 0.00 0.00\nB\n0.20 0.50 0.50\nB\n0.50 0.50 0.80\nB\n0.50 0.50 0.20\nB\n0.50 0.20 0.50\nB\n0.50 0.80 0.50\nB\n0.80 0.50 0.50", "composition_energy": 1.0879999999999999, "geometry_energy": 0.8571428571428571}, {"mbid": "mb-log-gvrh-04996", "zmatrix": "Tl\nPd 1 2.9\nPd 2 3.1 1 135\nPd 2 2.9 1 60 3 -55\nPd 3 2.9 4 47 2 -180\nPd 1 2.9 2 60 4 71\nSe 2 2.6 4 56 3 -43", "atoms_params": {}, "local_env": "P4/mmm\nPd (1a) [Tl]12[Pd@]34[Pd@]51[Tl]1[Pd]6782[Tl]3[Pd]246[Pd]517[Tl]82.[Pd]1[Pd][Pd][Pd]1\nSe (1b) [Se]1[Pd@]23[Pd@@]41[Pd]1[Pd]3[Pd]3[Pd]2[Pd]4[Pd]13\nTl (1c) [Tl]12[Pd]345[Pd@]67[Pd@@]85[Pd]592[Pd@@]24[Pd@@]43[Pd@]3%10[Pd]%111([Pd@]6([Pd@]85%11)[Pd@]74%10)[Pd@]923\nPd (4i) [Pd][Se][Pd]1[Pd@]23[Pd][Pd@]41[Pd@]15[Tl]3[Pd@]31[Tl]2[Pd@]43[Se]5", "cif_p1": "data_TlPd5Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPd5Se\n_chemical_formula_sum 'Tl1 Pd5 Se1'\n_cell_volume 121.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.5 0.5 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.29 1.0\n Pd Pd2 1 0.0 0.5 0.71 1.0\n Pd Pd3 1 0.5 0.0 0.29 1.0\n Pd Pd4 1 0.5 0.0 0.71 1.0\n Pd Pd5 1 0.0 0.0 0.0 1.0\n Se Se6 1 0.0 0.0 0.5 1.0\n", "composition": "Pd5SeTl", "crystal_llm_rep": "4.1 4.1 7.2\n90 90 90\nTl\n0.50 0.50 0.00\nPd\n0.00 0.50 0.29\nPd\n0.00 0.50 0.71\nPd\n0.50 0.00 0.29\nPd\n0.50 0.00 0.71\nPd\n0.00 0.00 0.00\nSe\n0.00 0.00 0.50", "composition_energy": 1.2110000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05002", "zmatrix": "Mg\nAs 1 4.6\nPt 1 2.8 2 52\nPt 2 2.5 1 34 3 95\nPt 2 2.5 4 67 1 -6\nPt 2 2.5 4 77 5 -122\nPt 2 2.5 6 67 5 -64", "atoms_params": {}, "local_env": "P4/mmm\nMg (1a) [Mg]1[Pt]234[Pt@]56[Pt@@]74[Pt]481[Pt@@]13[Pt@@]32[Pt@@]26[Pt@@]65[Pt@@]74[Pt@]46[Pt@]81[Pt@]324\nPt (1c) [Mg]1[Pt]2[Pt]3[Pt]4561[Mg][Pt@@]2([Mg]4)[Pt@@]36[Mg]5.[Pt]1[Pt][Pt][Pt]1\nAs (1d) [Pt]12[Pt]3[Pt]4[Pt]1[Pt@@]15[Pt]2[Pt@@]23[Pt@@]41[As]52\nPt (4i) [Pt]1[As]2[Pt]3[Pt]456[As]1[Pt]5[Pt@]1([Pt]6)[Mg][Pt@]3([Pt]24)[Mg]1", "cif_p1": "data_MgAsPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 7.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAsPt5\n_chemical_formula_sum 'Mg1 As1 Pt5'\n_cell_volume 114.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n As As1 1 0.0 0.0 0.5 1.0\n Pt Pt2 1 0.0 0.0 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.28 1.0\n Pt Pt4 1 0.0 0.5 0.28 1.0\n Pt Pt5 1 0.5 0.0 0.72 1.0\n Pt Pt6 1 0.0 0.5 0.72 1.0\n", "composition": "AsMgPt5", "crystal_llm_rep": "4.0 4.0 7.2\n90 90 90\nMg\n0.50 0.50 0.00\nAs\n0.00 0.00 0.50\nPt\n0.00 0.00 0.00\nPt\n0.50 0.00 0.28\nPt\n0.00 0.50 0.28\nPt\n0.50 0.00 0.72\nPt\n0.00 0.50 0.72", "composition_energy": 0.8199999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05004", "zmatrix": "Pr\nPr 1 3.8\nCu 1 3.4 2 75\nO 1 2.4 2 37 3 90\nO 2 2.4 1 37 4 180\nO 3 2.0 1 54 4 81\nO 3 2.0 1 54 6 122", "atoms_params": {}, "local_env": "I4/mmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (2c) O1[Cu]234[Pr@]56[Cu]781[Pr@@]2([Pr@]357)[Pr@]468\nO (2d) O1[Pr]2O[Pr@]34O[Pr]1O[Pr@](O2)(O3)O4\nPr (2e) [O][Pr]([O])([O])([O])([O])[O].[O].[O]", "cif_p1": "data_Pr2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 6.85\n_cell_angle_alpha 106.95\n_cell_angle_beta 106.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2CuO4\n_chemical_formula_sum 'Pr2 Cu1 O4'\n_cell_volume 99.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr5 1 0.65 0.65 0.3 1.0\n Pr Pr6 1 0.35 0.35 0.7 1.0\n Cu Cu4 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n", "composition": "CuO4Pr2", "crystal_llm_rep": "4.0 4.0 6.9\n106 106 90\nPr\n0.65 0.65 0.30\nPr\n0.35 0.35 0.70\nCu\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", "composition_energy": 0.265, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05006", "zmatrix": "Sc\nTi 1 3.6\nTi 1 3.6 2 82\nGa 2 2.8 3 32 1 101\nGa 3 2.8 2 32 1 79\nGa 4 2.7 3 61 1 72\nGa 4 2.7 2 61 1 -72", "atoms_params": {}, "local_env": "I4/mmm\nSc (1a) [Ga]12[Ga]3[Ga]4[Ga]1[Ga]1[Sc]56[Ga]2[Ga]2[Ga]([Ga]35)[Ga]([Ga]46)[Ga]12\nTi (2d) [Ga]1[Ga]2[Ti]341[Ga]1[Ga]3[Ti]3541[Ti]14([Ga]2[Ga]1)[Ga]3[Ga]54\nGa (4h) [Sc]1[Ti]234[Ga]5[Ti@@]64[Sc]4[Ti]78([Ti]91([Sc]2[Ga]39)[Ga]7[Ga]58)[Ga]64", "cif_p1": "data_Sc(TiGa2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 5.42\n_cell_angle_alpha 104.65\n_cell_angle_beta 104.65\n_cell_angle_gamma 119.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(TiGa2)2\n_chemical_formula_sum 'Sc1 Ti2 Ga4'\n_cell_volume 119.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.75 0.25 0.5 1.0\n Ti Ti2 1 0.25 0.75 0.5 1.0\n Ga Ga3 1 0.7 0.7 0.4 1.0\n Ga Ga4 1 0.3 0.3 0.6 1.0\n Ga Ga5 1 0.3 0.7 0.0 1.0\n Ga Ga6 1 0.7 0.3 0.0 1.0\n", "composition": "Ga4ScTi2", "crystal_llm_rep": "5.4 5.4 5.4\n104 104 119\nSc\n0.00 0.00 0.00\nTi\n0.75 0.25 0.50\nTi\n0.25 0.75 0.50\nGa\n0.70 0.70 0.40\nGa\n0.30 0.30 0.60\nGa\n0.30 0.70 0.00\nGa\n0.70 0.30 0.00", "composition_energy": 1.713, "geometry_energy": 0.8571428571428571}, {"mbid": "mb-log-gvrh-05010", "zmatrix": "V\nV 1 2.8\nV 1 3.1 2 95\nSe 2 2.8 1 137 3 58\nSe 1 2.8 3 107 2 -143\nSe 1 2.4 2 55 3 -36\nSe 2 2.4 1 55 5 -22", "atoms_params": {}, "local_env": "C2/m\nV (1a) [Se][V]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Se][V]1([Se])[Se][V]2[V]([Se]1)[V]1[V]2[Se]1\nV (2i) [Se][V]12([Se])([Se])[Se][V][V]([Se]1)[Se]2\nSe (2i) [Se][V]1[V@]2([V@@]1([Se]2)[V])[Se].[Se]", "cif_p1": "data_V3Se4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 6.19\n_cell_length_c 6.9\n_cell_angle_alpha 115.09\n_cell_angle_beta 104.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3Se4\n_chemical_formula_sum 'V3 Se4'\n_cell_volume 126.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.26 0.32 0.51 1.0\n V V1 1 0.74 0.68 0.49 1.0\n V V2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.64 0.98 0.28 1.0\n Se Se4 1 0.36 0.02 0.72 1.0\n Se Se5 1 0.11 0.45 0.21 1.0\n Se Se6 1 0.89 0.55 0.79 1.0\n", "composition": "Se4V3", "crystal_llm_rep": "3.4 6.2 6.9\n115 104 90\nV\n0.26 0.32 0.51\nV\n0.74 0.68 0.49\nV\n0.00 0.00 0.00\nSe\n0.64 0.98 0.28\nSe\n0.36 0.02 0.72\nSe\n0.11 0.45 0.21\nSe\n0.89 0.55 0.79", "composition_energy": 1.2119999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05013", "zmatrix": "Sn\nP 1 4.5\nPd 2 2.4 1 36\nPd 2 2.4 3 70 1 131\nPd 2 2.4 3 71 1 11\nPd 2 2.4 5 70 4 -60\nPd 1 2.8 3 61 5 72", "atoms_params": {}, "local_env": "P4/mmm\nPd (1a) [Pd]12[Pd]3[Pd]4[Pd@@]51[Sn@]16[Pd]789%10[Sn@]%112[Pd]2[Pd@]%12%11[Sn@@]58[Pd]6%10%12[Pd]192[Sn@@]347\nP (1b) [Pd]12[Pd]3[Pd]4[Pd@@]51[Pd@]16[Pd@@]72[Pd@]23P517[Pd@]462\nSn (1c) [Pd@@]123[Pd@]45[Pd]673[Pd@@]38[Pd]9%102[Pd@]21[Pd@@]14[Pd]4%115[Sn@@]6%10[Pd]521[Pd@]39[Pd@@]%115[Pd@@]784\nPd (4i) [Pd]12[Pd@@]34[Sn@@]51[Pd@@]16[Sn@@]73[Pd@@]34[P@@]42[Pd]2[Pd]8934[Pd@]51[P@@]29[Pd@@]678", "cif_p1": "data_SnPPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 7.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPPd5\n_chemical_formula_sum 'Sn1 P1 Pd5'\n_cell_volume 112.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.5 0.5 0.0 1.0\n P P1 1 0.0 0.0 0.5 1.0\n Pd Pd2 1 0.0 0.5 0.3 1.0\n Pd Pd3 1 0.0 0.5 0.7 1.0\n Pd Pd4 1 0.5 0.0 0.3 1.0\n Pd Pd5 1 0.5 0.0 0.7 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n", "composition": "PPd5Sn", "crystal_llm_rep": "4.0 4.0 7.0\n90 90 90\nSn\n0.50 0.50 0.00\nP\n0.00 0.00 0.50\nPd\n0.00 0.50 0.30\nPd\n0.00 0.50 0.70\nPd\n0.50 0.00 0.30\nPd\n0.50 0.00 0.70\nPd\n0.00 0.00 0.00", "composition_energy": 1.112, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05020", "zmatrix": "Zn\nPd 1 2.8\nPd 2 3.2 1 134\nPd 1 2.8 2 61 3 55\nPd 3 2.8 4 48 2 180\nPd 2 2.8 4 59 1 72\nSe 3 2.6 5 56 2 42", "atoms_params": {}, "local_env": "P4/mmm\nPd (1a) [Pd]1234[Pd]567[Zn@]83[Pd]39%10[Zn@@]%112[Pd@@]21[Pd@]16[Zn@]67[Pd]78%10[Pd]8453[Pd]39%11[Zn@]21[Pd]6783\nSe (1b) [Se]1[Pd@]23[Pd@@]41[Pd]1[Pd]3[Pd]3[Pd]2[Pd]4[Pd]13\nZn (1c) [Pd@@]123[Pd@@]45[Pd@@]61[Pd]178[Pd@@]94[Pd]4%105[Pd]5%113[Pd@]32[Pd]261[Pd]163[Pd@@]45[Pd]896[Zn]7%10%1121\nPd (4i) [Pd]1[Se][Pd]2[Zn]345[Pd]([Se]1)[Pd]164[Pd]45[Pd]523[Pd][Zn]145[Pd]6", "cif_p1": "data_ZnPd5Se\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 7.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPd5Se\n_chemical_formula_sum 'Zn1 Pd5 Se1'\n_cell_volume 113.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.27 1.0\n Pd Pd2 1 0.0 0.5 0.73 1.0\n Pd Pd3 1 0.5 0.0 0.27 1.0\n Pd Pd4 1 0.5 0.0 0.73 1.0\n Pd Pd5 1 0.0 0.0 0.0 1.0\n Se Se6 1 0.0 0.0 0.5 1.0\n", "composition": "Pd5SeZn", "crystal_llm_rep": "4.0 4.0 7.1\n90 90 90\nZn\n0.50 0.50 0.00\nPd\n0.00 0.50 0.27\nPd\n0.00 0.50 0.73\nPd\n0.50 0.00 0.27\nPd\n0.50 0.00 0.73\nPd\n0.00 0.00 0.00\nSe\n0.00 0.00 0.50", "composition_energy": 0.6549999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05025", "zmatrix": "Ga\nP 1 4.4\nPd 2 2.4 1 35\nPd 2 2.4 3 72 1 129\nPd 2 2.4 3 70 1 9\nPd 2 2.4 4 70 5 61\nPd 1 2.8 3 60 5 71", "atoms_params": {}, "local_env": "P4/mmm\nPd (1a) [Ga]12[Pd@]34[Pd@]51[Ga]1[Pd]6782[Ga]3[Pd]246[Pd]517[Ga]82.[Pd]1[Pd][Pd][Pd]1\nP (1b) [Pd]12[Pd]3[Pd]4[Pd@@]51[Pd@]16[Pd@@]72[Pd@]23P517[Pd@]462\nGa (1c) [Ga]12[Pd]345[Pd@]67[Pd@@]85[Pd]592[Pd@@]24[Pd@]43[Pd@@]3%10[Pd]%111([Pd@]6([Pd@@]85%11)[Pd@@]74%10)[Pd@@]923\nPd (4i) [Pd]1[P@]23[Pd]4[Pd]5673[P@@]31[Pd@]16[Ga]6[Pd@@]4([Pd]25)[Ga]2[Pd@]73[Pd@@]162", "cif_p1": "data_GaPPd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 6.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPPd5\n_chemical_formula_sum 'Ga1 P1 Pd5'\n_cell_volume 106.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.5 0.5 0.0 1.0\n P P1 1 0.0 0.0 0.5 1.0\n Pd Pd2 1 0.0 0.5 0.29 1.0\n Pd Pd3 1 0.0 0.5 0.71 1.0\n Pd Pd4 1 0.5 0.0 0.29 1.0\n Pd Pd5 1 0.5 0.0 0.71 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n", "composition": "GaPPd5", "crystal_llm_rep": "3.9 3.9 6.9\n90 90 90\nGa\n0.50 0.50 0.00\nP\n0.00 0.00 0.50\nPd\n0.00 0.50 0.29\nPd\n0.00 0.50 0.71\nPd\n0.50 0.00 0.29\nPd\n0.50 0.00 0.71\nPd\n0.00 0.00 0.00", "composition_energy": 0.9600000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05031", "zmatrix": "Er\nEr 1 5.1\nFe 1 3.0 2 36\nFe 2 3.0 1 36 3 180\nSi 3 2.3 2 63 4 -161\nSi 4 2.3 1 63 3 161\nC 3 1.8 4 0 1 58", "atoms_params": {}, "local_env": "C2/m\nC (1d) [Fe]C#[Fe]\nFe (2i) [C][Fe]([Si])([Si])[Si]\nSi (2i) [Er][Si]1234[Fe]5[Fe]674[Fe]1[Er]1[Er]5[Si]1([Er]26)[Er]37\nEr (2i) [Si][Fe][Si][Er]1([C])([C])([Si])[Si][Fe][Si]1", "cif_p1": "data_Er2Fe2Si2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 5.6\n_cell_length_c 5.61\n_cell_angle_alpha 73.16\n_cell_angle_beta 69.61\n_cell_angle_gamma 69.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2Fe2Si2C\n_chemical_formula_sum 'Er2 Fe2 Si2 C1'\n_cell_volume 105.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.06 0.67 0.21 1.0\n Er Er1 1 0.94 0.33 0.79 1.0\n Fe Fe2 1 0.3 0.81 0.6 1.0\n Fe Fe3 1 0.7 0.19 0.4 1.0\n Si Si4 1 0.66 0.89 0.79 1.0\n Si Si5 1 0.34 0.11 0.21 1.0\n C C6 1 0.5 0.5 0.5 1.0\n", "composition": "CEr2Fe2Si2", "crystal_llm_rep": "3.9 5.6 5.6\n73 69 69\nEr\n0.06 0.67 0.21\nEr\n0.94 0.33 0.79\nFe\n0.30 0.81 0.60\nFe\n0.70 0.19 0.40\nSi\n0.66 0.89 0.79\nSi\n0.34 0.11 0.21\nC\n0.50 0.50 0.50", "composition_energy": 0.4157572815533981, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05040", "zmatrix": "Ni\nNi 1 2.8\nNi 2 3.1 1 78\nTe 3 3.5 1 112 2 -180\nO 3 2.1 4 76 1 69\nO 3 2.1 1 27 2 -73\nO 4 1.9 3 30 6 67\nO 3 2.2 7 88 6 -89\nO 3 2.2 8 75 5 -36\nO 2 2.0 3 45 9 -8", "atoms_params": {}, "local_env": "R3\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nTe (1a) [O][Te][O].[O].[O].[O].[O]\nO (3b) [Ni]O[Te].[Ni][Ni]\nO (3b) [Ni][Te]O[Ni].[Ni]", "cif_p1": "data_Ni3TeO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 5.52\n_cell_angle_alpha 62.07\n_cell_angle_beta 62.07\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3TeO6\n_chemical_formula_sum 'Ni3 Te1 O6'\n_cell_volume 107.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 1.0 1.0 0.0 1.0\n Ni Ni1 1 0.79 0.79 0.62 1.0\n Ni Ni2 1 0.51 0.51 0.48 1.0\n Te Te3 1 0.31 0.31 0.08 1.0\n O O4 1 0.2 0.93 0.29 1.0\n O O5 1 0.93 0.58 0.29 1.0\n O O6 1 0.58 0.2 0.29 1.0\n O O7 1 0.69 0.1 0.81 1.0\n O O8 1 0.1 0.4 0.81 1.0\n O O9 1 0.4 0.69 0.81 1.0\n", "composition": "Ni3O6Te", "crystal_llm_rep": "5.2 5.2 5.5\n62 62 60\nNi\n1.00 1.00 0.00\nNi\n0.79 0.79 0.62\nNi\n0.51 0.51 0.48\nTe\n0.31 0.31 0.08\nO\n0.20 0.93 0.29\nO\n0.93 0.58 0.29\nO\n0.58 0.20 0.29\nO\n0.69 0.10 0.81\nO\n0.10 0.40 0.81\nO\n0.40 0.69 0.81", "composition_energy": 0.8030000000000002, "geometry_energy": 0.9}, {"mbid": "mb-log-gvrh-05046", "zmatrix": "Dy\nDy 1 5.4\nCo 2 3.1 1 36\nCo 1 3.1 2 36 3 -180\nSi 3 2.3 4 38 1 90\nSi 4 2.3 3 38 5 180\nSi 4 2.2 1 68 6 -138\nSi 3 2.2 2 68 5 138", "atoms_params": {}, "local_env": "Cmcm\nCo (2c) [Dy]1[Si]2[Co]345[Si]671[Dy@@]12[Dy]27([Dy@]6([Si]3)[Si]42)[Si]51\nSi (2c) [Dy][Si]123([Dy])[Co]4[Si]5[Co]3[Si]([Co]1[Si]1[Co]2[Si]4[Dy]1)[Dy]5\nDy (2c) [Si]1[Co]2[Si]3[Si][Si]4[Co]1[Si]1[Dy]5634[Si]2[Co]2[Si]6[Si][Si]5[Co]1[Si]2\nSi (2c) [Si][Si]1([Dy])([Dy])([Dy])[Si][Dy][Co]1", "cif_p1": "data_DyCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 4.02\n_cell_length_c 8.35\n_cell_angle_alpha 103.94\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCoSi2\n_chemical_formula_sum 'Dy2 Co2 Si4'\n_cell_volume 130.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy6 1 0.25 0.89 0.79 1.0\n Dy Dy7 1 0.75 0.11 0.21 1.0\n Co Co4 1 0.25 0.68 0.36 1.0\n Co Co5 1 0.75 0.32 0.64 1.0\n Si Si0 1 0.75 0.75 0.5 1.0\n Si Si1 1 0.25 0.25 0.5 1.0\n Si Si2 1 0.75 0.46 0.91 1.0\n Si Si3 1 0.25 0.54 0.09 1.0\n", "composition": "Co2Dy2Si4", "crystal_llm_rep": "4.0 4.0 8.4\n103 90 90\nDy\n0.25 0.89 0.79\nDy\n0.75 0.11 0.21\nCo\n0.25 0.68 0.36\nCo\n0.75 0.32 0.64\nSi\n0.75 0.75 0.50\nSi\n0.25 0.25 0.50\nSi\n0.75 0.46 0.91\nSi\n0.25 0.54 0.09", "composition_energy": 0.5835145631067962, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05059", "zmatrix": "Ti\nTi 1 4.1\nFe 1 3.0 2 180\nFe 2 3.0 1 180 3 -90\nO 2 1.9 1 64 4 -77\nO 2 1.9 5 102 1 -53\nO 2 1.9 6 102 5 -106\nO 1 1.9 7 53 6 -71\nO 1 1.9 8 102 6 -23\nO 1 1.9 8 102 9 106", "atoms_params": {}, "local_env": "R-3\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (6f) [Ti]O[Fe][Fe][Ti]", "cif_p1": "data_TiFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 5.57\n_cell_angle_alpha 55.32\n_cell_angle_beta 55.32\n_cell_angle_gamma 55.32\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiFeO3\n_chemical_formula_sum 'Ti2 Fe2 O6'\n_cell_volume 108.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.65 0.65 0.65 1.0\n Ti Ti7 1 0.35 0.35 0.35 1.0\n Fe Fe8 1 0.86 0.86 0.86 1.0\n Fe Fe9 1 0.14 0.14 0.14 1.0\n O O0 1 0.07 0.72 0.45 1.0\n O O1 1 0.72 0.45 0.07 1.0\n O O2 1 0.45 0.07 0.72 1.0\n O O3 1 0.93 0.28 0.55 1.0\n O O4 1 0.55 0.93 0.28 1.0\n O O5 1 0.28 0.55 0.93 1.0\n", "composition": "Fe2O6Ti2", "crystal_llm_rep": "5.6 5.6 5.6\n55 55 55\nTi\n0.65 0.65 0.65\nTi\n0.35 0.35 0.35\nFe\n0.86 0.86 0.86\nFe\n0.14 0.14 0.14\nO\n0.07 0.72 0.45\nO\n0.72 0.45 0.07\nO\n0.45 0.07 0.72\nO\n0.93 0.28 0.55\nO\n0.55 0.93 0.28\nO\n0.28 0.55 0.93", "composition_energy": 0.42, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05075", "zmatrix": "Rb\nRb 1 3.8\nN 2 3.8 1 121\nN 2 3.8 3 75 1 117\nN 1 3.2 2 53 4 19\nN 3 1.2 2 127 4 54\nN 2 3.2 1 53 5 90\nN 4 1.2 2 53 3 0", "atoms_params": {}, "local_env": "I4/mcm\nRb (2a) [N][Rb].[N].[N].[N].[N].[N].[N].[N]\nN (2d) [N][N][N]\nN (4h) N#N", "cif_p1": "data_RbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.97\n_cell_length_b 5.97\n_cell_length_c 5.97\n_cell_angle_alpha 99.82\n_cell_angle_beta 114.5\n_cell_angle_gamma 114.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbN3\n_chemical_formula_sum 'Rb2 N6'\n_cell_volume 160.74\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.75 0.75 1.0\n Rb Rb1 1 0.0 0.25 0.25 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.24 0.87 0.37 1.0\n N N5 1 0.76 0.13 0.63 1.0\n N N6 1 0.5 0.63 0.87 1.0\n N N7 1 0.5 0.37 0.13 1.0\n", "composition": "N6Rb2", "crystal_llm_rep": "6.0 6.0 6.0\n99 114 114\nRb\n0.00 0.75 0.75\nRb\n0.00 0.25 0.25\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.24 0.87 0.37\nN\n0.76 0.13 0.63\nN\n0.50 0.63 0.87\nN\n0.50 0.37 0.13", "composition_energy": 0.49400000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05081", "zmatrix": "Si\nSi 1 6.3\nSi 2 3.6 1 32\nSi 1 3.6 2 32 3 180\nRh 2 2.4 3 42 4 -45\nRh 1 2.4 4 42 3 45\nRh 3 2.5 2 44 5 118\nRh 4 2.5 1 44 6 -118", "atoms_params": {}, "local_env": "Pnma\nSi (4c) [Si]1[Rh@]23[Rh@]45[Si]6783[Rh@]1([Si]4)[Rh@]17[Rh@@]26[Rh@@]581\nRh (4c) [Si]1[Rh]2[Si]3[Rh]4561[Si]2[Rh]1[Si@@]6([Rh]31)[Rh]([Si]4)[Si]5", "cif_p1": "data_SiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 5.6\n_cell_length_c 6.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRh\n_chemical_formula_sum 'Si4 Rh4'\n_cell_volume 112.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.25 0.68 0.94 1.0\n Si Si1 1 0.75 0.32 0.06 1.0\n Si Si2 1 0.25 0.18 0.56 1.0\n Si Si3 1 0.75 0.82 0.44 1.0\n Rh Rh4 1 0.25 0.5 0.3 1.0\n Rh Rh5 1 0.75 0.5 0.7 1.0\n Rh Rh6 1 0.25 0.0 0.2 1.0\n Rh Rh7 1 0.75 1.0 0.8 1.0\n", "composition": "Rh4Si4", "crystal_llm_rep": "3.1 5.6 6.4\n90 90 90\nSi\n0.25 0.68 0.94\nSi\n0.75 0.32 0.06\nSi\n0.25 0.18 0.56\nSi\n0.75 0.82 0.44\nRh\n0.25 0.50 0.30\nRh\n0.75 0.50 0.70\nRh\n0.25 0.00 0.20\nRh\n0.75 1.00 0.80", "composition_energy": 0.7535145631067963, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-05090", "zmatrix": "Li\nLi 1 3.8\nLi 2 2.7 1 63\nLi 1 2.7 3 91 2 -130\nLi 4 2.5 1 63 3 37\nLi 3 2.5 2 63 5 -129\nP 1 2.4 3 46 4 -50\nP 2 2.4 5 46 6 -50", "atoms_params": {}, "local_env": "P6_3/mmc\nLi (2b) [Li][Li].[Li][Li].[Li][Li].[Li][P].[P].[P]\nP (2c) [Li][P][Li].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Li]\nLi (4f) [Li]P([Li])[Li].[Li][P][Li].[Li][Li].[Li][P].[P]", "cif_p1": "data_Li3P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 7.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3P\n_chemical_formula_sum 'Li6 P2'\n_cell_volume 117.64\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.25 1.0\n Li Li1 1 0.0 0.0 0.75 1.0\n Li Li2 1 0.33 0.67 0.58 1.0\n Li Li3 1 0.67 0.33 0.08 1.0\n Li Li4 1 0.67 0.33 0.42 1.0\n Li Li5 1 0.33 0.67 0.92 1.0\n P P6 1 0.33 0.67 0.25 1.0\n P P7 1 0.67 0.33 0.75 1.0\n", "composition": "Li6P2", "crystal_llm_rep": "4.2 4.2 7.6\n90 90 119\nLi\n0.00 0.00 0.25\nLi\n0.00 0.00 0.75\nLi\n0.33 0.67 0.58\nLi\n0.67 0.33 0.08\nLi\n0.67 0.33 0.42\nLi\n0.33 0.67 0.92\nP\n0.33 0.67 0.25\nP\n0.67 0.33 0.75", "composition_energy": 0.76, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05097", "zmatrix": "Rb\nO 1 2.8\nO 1 3.0 2 77", "atoms_params": {}, "local_env": "I4/mmm\nRb (1a) [O][O].[O][O].[O][O].[O][O].[O][Rb].[O]\nO (2e) [O][O]", "cif_p1": "data_RbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.61\n_cell_angle_alpha 117.07\n_cell_angle_beta 117.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbO2\n_chemical_formula_sum 'Rb1 O2'\n_cell_volume 62.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb2 1 0.0 0.0 0.0 1.0\n O O0 1 0.4 0.4 0.81 1.0\n O O1 1 0.6 0.6 0.19 1.0\n", "composition": "O2Rb", "crystal_llm_rep": "4.2 4.2 4.6\n117 117 90\nRb\n0.00 0.00 0.00\nO\n0.40 0.40 0.81\nO\n0.60 0.60 0.19", "composition_energy": 0.16, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05098", "zmatrix": "V\nV 1 6.9\nV 2 2.9 1 22\nV 3 2.7 1 40 2 0\nB 2 2.3 3 89 4 -103\nB 1 2.3 4 89 3 103\nB 5 1.7 3 24 2 -125\nB 6 1.7 4 24 1 125\nB 8 1.8 4 67 3 -33\nB 7 1.8 3 67 4 33", "atoms_params": {}, "local_env": "Cmcm\nV (2c) B12B3[V]4562B1[V@@]12[V@@]73[B@@]31[V@@]17B6B4B5[V@@]231\nV (2c) B1=BB2[B]B([B]1)[V@@]12B2[B]B=BB1[B]2\nB (2c) [V@@]123[B@]45[V@]61[V]173[B@@]38[V]924[V@@]26[V]4189[B@@]53[B@]724\nB (2c) [V]12[V]345[V]671[V@]14[V]4895[V]5%102[B@@]34[B@]29[B@]65[V]718%102\nB (2c) [V][B@]12[B@]34[V]5[V]674[B@@]42[V]287[B@@]1([V@@]362)[V@@]548", "cif_p1": "data_V2B3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98\n_cell_length_b 3.04\n_cell_length_c 9.32\n_cell_angle_alpha 99.38\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2B3\n_chemical_formula_sum 'V4 B6'\n_cell_volume 83.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.75 0.43 0.86 1.0\n V V1 1 0.25 0.57 0.14 1.0\n V V2 1 0.75 0.71 0.41 1.0\n V V3 1 0.25 0.29 0.59 1.0\n B B4 1 0.75 0.02 0.05 1.0\n B B5 1 0.25 0.98 0.95 1.0\n B B6 1 0.75 0.12 0.24 1.0\n B B7 1 0.25 0.88 0.76 1.0\n B B8 1 0.75 0.83 0.66 1.0\n B B9 1 0.25 0.17 0.34 1.0\n", "composition": "B6V4", "crystal_llm_rep": "3.0 3.0 9.3\n99 90 90\nV\n0.75 0.43 0.86\nV\n0.25 0.57 0.14\nV\n0.75 0.71 0.41\nV\n0.25 0.29 0.59\nB\n0.75 0.02 0.05\nB\n0.25 0.98 0.95\nB\n0.75 0.12 0.24\nB\n0.25 0.88 0.76\nB\n0.75 0.83 0.66\nB\n0.25 0.17 0.34", "composition_energy": 1.144, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05102", "zmatrix": "Pr\nPr 1 8.0\nZn 2 4.3 1 20\nZn 3 3.0 2 70 1 0\nSb 3 2.7 4 57 2 62\nSb 3 2.7 4 57 1 62\nO 1 2.4 6 75 3 -107\nO 1 2.4 7 77 6 78", "atoms_params": {}, "local_env": "P4/nmm\nO (2a) O1[Pr]O[Pr]2O[Pr](O[Pr]1)O2\nZn (2b) [Zn]1[Sb]2[Zn][Sb]3[Zn@@]42[Sb]1[Zn][Sb]4[Zn]3\nPr (2c) [O][Pr]([O])([O])[O]\nSb (2c) [Pr]1[Pr][Pr][Pr]1.[Zn][Sb]([Zn])[Zn].[Zn]", "cif_p1": "data_PrZnSbO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 9.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrZnSbO\n_chemical_formula_sum 'Pr2 Zn2 Sb2 O2'\n_cell_volume 171.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.25 0.25 0.12 1.0\n Pr Pr1 1 0.75 0.75 0.88 1.0\n Zn Zn2 1 0.75 0.25 0.5 1.0\n Zn Zn3 1 0.25 0.75 0.5 1.0\n Sb Sb4 1 0.25 0.25 0.68 1.0\n Sb Sb5 1 0.75 0.75 0.32 1.0\n O O6 1 0.75 0.25 0.0 1.0\n O O7 1 0.25 0.75 0.0 1.0\n", "composition": "O2Pr2Sb2Zn2", "crystal_llm_rep": "4.2 4.2 9.7\n90 90 90\nPr\n0.25 0.25 0.12\nPr\n0.75 0.75 0.88\nZn\n0.75 0.25 0.50\nZn\n0.25 0.75 0.50\nSb\n0.25 0.25 0.68\nSb\n0.75 0.75 0.32\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", "composition_energy": 1.2860000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05109", "zmatrix": "Ti\nTi 1 3.0\nTi 2 3.0 1 60\nTi 2 2.9 1 90 3 125\nTi 1 2.9 4 46 2 180\nTi 4 3.0 5 60 2 -125\nIn 3 3.0 2 59 1 70\nIn 6 3.0 4 59 5 70", "atoms_params": {}, "local_env": "P6_3/mmc\nIn (2d) [In]12[Ti]345[Ti]672[Ti@]25[Ti@]58[Ti@@]93[Ti@]34[Ti@]49[Ti]9%101[Ti@]54[Ti@]28[Ti@@]7%10[Ti@]639\nTi (6h) [Ti]12[In]3[Ti@@]42[In]1[Ti]125[In]6[Ti]783[Ti@@]39[In]4[Ti@@]45[Ti]5283[Ti]167[Ti@]945", "cif_p1": "data_Ti3In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 4.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3In\n_chemical_formula_sum 'Ti6 In2'\n_cell_volume 145.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.16 0.33 0.25 1.0\n Ti Ti1 1 0.67 0.84 0.25 1.0\n Ti Ti2 1 0.16 0.84 0.25 1.0\n Ti Ti3 1 0.84 0.67 0.75 1.0\n Ti Ti4 1 0.33 0.16 0.75 1.0\n Ti Ti5 1 0.84 0.16 0.75 1.0\n In In6 1 0.33 0.67 0.75 1.0\n In In7 1 0.67 0.33 0.25 1.0\n", "composition": "In2Ti6", "crystal_llm_rep": "5.9 5.9 4.8\n90 90 120\nTi\n0.16 0.33 0.25\nTi\n0.67 0.84 0.25\nTi\n0.16 0.84 0.25\nTi\n0.84 0.67 0.75\nTi\n0.33 0.16 0.75\nTi\n0.84 0.16 0.75\nIn\n0.33 0.67 0.75\nIn\n0.67 0.33 0.25", "composition_energy": 1.2999999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05111", "zmatrix": "Ni\nNi 1 2.5\nNi 2 4.5 1 124\nNi 3 2.5 2 56 1 0\nNi 3 2.6 4 61 2 35\nNi 1 2.6 2 61 4 -35\nMo 6 2.5 5 45 2 89\nMo 5 2.5 6 45 4 -89", "atoms_params": {}, "local_env": "Pmmn\nMo (2a) [Ni@@]123[Ni@]45[Ni]678[Ni@]94[Ni@]43[Ni]3%101[Ni@]12[Ni@]56[Ni]251[Ni]163[Mo]37%102[Ni]941[Ni]8563\nNi (2b) [Ni]12345[Mo]678[Ni]9%103[Ni]3%112[Mo]2%121[Ni@@]1%13[Mo]%144([Ni@]6%13[Mo]451[Ni@]79[Ni@@]324)[Ni@@]8%10[Ni@]%11%12%14\nNi (4e) [Mo@@]123[Ni]456[Ni]781[Ni]19%106[Ni]624[Ni@@]24[Ni]%1131[Ni@@]17[Mo@]38[Ni]759[Mo@]62[Ni@@]37[Mo]%104%111", "cif_p1": "data_Ni3Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.46\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3Mo\n_chemical_formula_sum 'Ni6 Mo2'\n_cell_volume 94.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.75 0.84 0.0 1.0\n Ni Ni1 1 0.75 0.84 0.5 1.0\n Ni Ni2 1 0.25 0.16 1.0 1.0\n Ni Ni3 1 0.25 0.16 0.5 1.0\n Ni Ni4 1 0.25 0.66 0.75 1.0\n Ni Ni5 1 0.75 0.34 0.25 1.0\n Mo Mo6 1 0.75 0.34 0.75 1.0\n Mo Mo7 1 0.25 0.66 0.25 1.0\n", "composition": "Mo2Ni6", "crystal_llm_rep": "4.2 4.5 5.0\n90 90 90\nNi\n0.75 0.84 0.00\nNi\n0.75 0.84 0.50\nNi\n0.25 0.16 1.00\nNi\n0.25 0.16 0.50\nNi\n0.25 0.66 0.75\nNi\n0.75 0.34 0.25\nMo\n0.75 0.34 0.75\nMo\n0.25 0.66 0.25", "composition_energy": 0.20199999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05113", "zmatrix": "Mg\nMg 1 14.9\nP 1 6.3 2 0\nP 3 2.2 2 0 1 -90\nSe 3 2.2 4 106 1 144\nSe 3 2.2 4 106 5 -120\nSe 3 2.2 4 106 6 -120\nSe 4 2.2 3 106 6 60\nSe 4 2.2 3 106 8 120\nSe 4 2.2 3 106 9 120", "atoms_params": {}, "local_env": "R-3\nP (2c) [P][P]([Se])([Se])[Se]\nMg (2c) [Se][Mg][Se].[Se].[Se].[Se].[Se]\nSe (6f) [Mg][Se][P].[Mg]", "cif_p1": "data_MgPSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.35\n_cell_length_b 8.35\n_cell_length_c 8.35\n_cell_angle_alpha 45.48\n_cell_angle_beta 45.48\n_cell_angle_gamma 45.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPSe3\n_chemical_formula_sum 'Mg2 P2 Se6'\n_cell_volume 270.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.17 0.17 1.0\n Mg Mg1 1 0.83 0.83 0.83 1.0\n P P2 1 0.45 0.45 0.45 1.0\n P P3 1 0.55 0.55 0.55 1.0\n Se Se4 1 0.42 0.75 0.09 1.0\n Se Se5 1 0.09 0.42 0.75 1.0\n Se Se6 1 0.75 0.09 0.42 1.0\n Se Se7 1 0.58 0.25 0.91 1.0\n Se Se8 1 0.91 0.58 0.25 1.0\n Se Se9 1 0.25 0.91 0.58 1.0\n", "composition": "Mg2P2Se6", "crystal_llm_rep": "8.4 8.4 8.4\n45 45 45\nMg\n0.17 0.17 0.17\nMg\n0.83 0.83 0.83\nP\n0.45 0.45 0.45\nP\n0.55 0.55 0.55\nSe\n0.42 0.75 0.09\nSe\n0.09 0.42 0.75\nSe\n0.75 0.09 0.42\nSe\n0.58 0.25 0.91\nSe\n0.91 0.58 0.25\nSe\n0.25 0.91 0.58", "composition_energy": 2.578, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-05118", "zmatrix": "Nb\nNb 1 5.0\nNb 2 3.3 1 65\nSi 2 2.6 3 56 1 -68\nSi 2 2.8 4 105 1 -49\nSi 4 2.6 1 40 3 129\nSi 2 2.6 1 17 3 -45\nSi 3 2.6 2 56 4 99\nSi 7 2.6 3 59 1 3", "atoms_params": {}, "local_env": "P6_222\nNb (3d) [Si]1[Si][Nb]234([Si]1[Si]2)[Si][Si][Si]4[Si]3.[Si].[Si]\nSi (6j) [Si]12[Nb@@]34[Nb]562[Nb]271[Si]1[Nb]894[Si]3[Nb@]39[Si]2[Si]5718[Si]63", "cif_p1": "data_NbSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 6.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSi2\n_chemical_formula_sum 'Nb3 Si6'\n_cell_volume 133.13\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb6 1 0.0 0.5 0.17 1.0\n Nb Nb7 1 0.5 0.5 0.83 1.0\n Nb Nb8 1 0.5 0.0 0.5 1.0\n Si Si0 1 0.84 0.68 0.5 1.0\n Si Si1 1 0.16 0.84 0.83 1.0\n Si Si2 1 0.68 0.84 0.17 1.0\n Si Si3 1 0.16 0.32 0.5 1.0\n Si Si4 1 0.84 0.16 0.83 1.0\n Si Si5 1 0.32 0.16 0.17 1.0\n", "composition": "Nb3Si6", "crystal_llm_rep": "4.8 4.8 6.6\n90 90 120\nNb\n0.00 0.50 0.17\nNb\n0.50 0.50 0.83\nNb\n0.50 0.00 0.50\nSi\n0.84 0.68 0.50\nSi\n0.16 0.84 0.83\nSi\n0.68 0.84 0.17\nSi\n0.16 0.32 0.50\nSi\n0.84 0.16 0.83\nSi\n0.32 0.16 0.17", "composition_energy": 0.9892718446601942, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05123", "zmatrix": "Ti\nTi 1 2.7\nTi 1 4.3 2 180\nTi 3 2.7 1 180 2 -90\nO 3 2.0 1 60 4 -64\nO 3 2.0 5 98 1 -49\nO 3 2.0 6 98 5 -99\nO 1 2.0 7 50 6 -68\nO 1 2.0 7 50 5 68\nO 1 2.0 6 50 5 -68", "atoms_params": {}, "local_env": "R-3c\nTi (4c) [O][Ti]([O])([O])([O])([O])[O]\nO (6e) [Ti]O[Ti].[Ti]#[Ti]", "cif_p1": "data_Ti2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 55.11\n_cell_angle_beta 55.11\n_cell_angle_gamma 55.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2O3\n_chemical_formula_sum 'Ti4 O6'\n_cell_volume 105.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.35 0.35 0.35 1.0\n Ti Ti7 1 0.15 0.15 0.15 1.0\n Ti Ti8 1 0.65 0.65 0.65 1.0\n Ti Ti9 1 0.85 0.85 0.85 1.0\n O O0 1 0.56 0.94 0.25 1.0\n O O1 1 0.25 0.56 0.94 1.0\n O O2 1 0.94 0.25 0.56 1.0\n O O3 1 0.44 0.06 0.75 1.0\n O O4 1 0.75 0.44 0.06 1.0\n O O5 1 0.06 0.75 0.44 1.0\n", "composition": "O6Ti4", "crystal_llm_rep": "5.5 5.5 5.5\n55 55 55\nTi\n0.35 0.35 0.35\nTi\n0.15 0.15 0.15\nTi\n0.65 0.65 0.65\nTi\n0.85 0.85 0.85\nO\n0.56 0.94 0.25\nO\n0.25 0.56 0.94\nO\n0.94 0.25 0.56\nO\n0.44 0.06 0.75\nO\n0.75 0.44 0.06\nO\n0.06 0.75 0.44", "composition_energy": 0.428, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05125", "zmatrix": "Ho\nCo 1 2.9\nCo 2 2.5 1 65\nB 3 2.0 2 51 1 -99\nB 2 2.0 3 51 1 -81", "atoms_params": {}, "local_env": "I4/mmm\nHo (1a) [B]1[Co@]23[Co@]41B1[Co@]54[Co@]43B2[Ho]231(B54)B1[Co@]45[Co@]61B3[Co@]16B2[Co@]41[B]5\nCo (2d) [B][Co]([B])([B])[B]\nB (2e) [Co]12[Co]3[B]42[Co]1[Co]34.[B]", "cif_p1": "data_Ho(CoB)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 5.29\n_cell_angle_alpha 109.57\n_cell_angle_beta 109.57\n_cell_angle_gamma 90.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(CoB)2\n_chemical_formula_sum 'Ho1 Co2 B2'\n_cell_volume 58.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n B B3 1 0.35 0.35 0.7 1.0\n B B4 1 0.65 0.65 0.3 1.0\n", "composition": "B2Co2Ho", "crystal_llm_rep": "3.5 3.5 5.3\n109 109 90\nHo\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nB\n0.35 0.35 0.70\nB\n0.65 0.65 0.30", "composition_energy": 0.395, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-05128", "zmatrix": "Ti\nTi 1 6.3\nTi 2 6.9 1 75\nTi 1 2.9 3 13 2 86\nTi 2 5.2 3 49 4 -180\nTe 4 2.8 2 21 1 138\nTe 5 2.8 3 21 6 73\nTe 3 2.8 4 21 7 83\nTe 2 2.8 5 21 6 -83", "atoms_params": {}, "local_env": "I4/m\nTi (1a) [Te]1[Ti]2[Ti]3[Te][Ti@@]45[Ti]1[Ti]1[Te][Ti@]2([Ti]3[Te][Ti]51)[Ti]4\nTe (4h) [Te][Ti]1[Ti@@]23[Ti@@]41[Te][Ti@]3([Ti]2[Te])[Ti]4([Te])[Te]\nTi (4h) [Ti]1[Ti]23[Te][Ti]45([Te]2)[Ti]3[Ti]1([Te]4)[Te]5.[Ti][Te][Ti]", "cif_p1": "data_Ti5Te4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 7.46\n_cell_length_c 7.46\n_cell_angle_alpha 86.42\n_cell_angle_beta 75.52\n_cell_angle_gamma 75.52\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5Te4\n_chemical_formula_sum 'Ti5 Te4'\n_cell_volume 194.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.62 0.69 0.06 1.0\n Ti Ti2 1 0.38 0.31 0.94 1.0\n Ti Ti3 1 0.31 0.06 0.31 1.0\n Ti Ti4 1 0.69 0.94 0.69 1.0\n Te Te5 1 0.72 0.34 0.22 1.0\n Te Te6 1 0.28 0.66 0.78 1.0\n Te Te7 1 0.06 0.22 0.66 1.0\n Te Te8 1 0.94 0.78 0.34 1.0\n", "composition": "Te4Ti5", "crystal_llm_rep": "3.7 7.5 7.5\n86 75 75\nTi\n0.00 0.00 0.00\nTi\n0.62 0.69 0.06\nTi\n0.38 0.31 0.94\nTi\n0.31 0.06 0.31\nTi\n0.69 0.94 0.69\nTe\n0.72 0.34 0.22\nTe\n0.28 0.66 0.78\nTe\n0.06 0.22 0.66\nTe\n0.94 0.78 0.34", "composition_energy": 1.677, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05131", "zmatrix": "Zr\nZr 1 4.8\nNi 2 2.8 1 32\nNi 1 2.8 3 118 2 0\nNi 3 2.6 2 62 1 180\nNi 4 2.6 1 62 2 0\nSb 5 2.6 2 74 3 121\nSb 3 2.6 6 55 2 -90", "atoms_params": {}, "local_env": "P6_3/mmc\nSb (2a) [Zr]12[Ni]345[Ni]6781[Ni]19%102[Sb]7[Ni]275([Zr]36)[Zr]4[Ni]342[Zr]9[Ni]%103([Zr]81)[Zr]74\nZr (2c) [Sb]12[Ni]3456[Ni]781[Sb]5[Ni]156[Sb]4[Ni]423[Zr]2371[Ni]168[Sb]7[Ni]853[Ni]3567[Ni]42([Sb]13)[Sb]85\nNi (4f) [Zr]1[Ni@]23[Zr]4[Ni@]56[Sb]3[Ni]3789[Ni@@]1([Zr]7[Ni@]4([Sb]23)[Sb]69)[Zr]58", "cif_p1": "data_ZrNi2Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNi2Sb\n_chemical_formula_sum 'Zr2 Ni4 Sb2'\n_cell_volume 129.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr4 1 0.67 0.33 0.75 1.0\n Zr Zr5 1 0.33 0.67 0.25 1.0\n Ni Ni0 1 0.67 0.33 0.4 1.0\n Ni Ni1 1 0.33 0.67 0.9 1.0\n Ni Ni2 1 0.67 0.33 0.1 1.0\n Ni Ni3 1 0.33 0.67 0.6 1.0\n Sb Sb6 1 0.0 0.0 0.0 1.0\n Sb Sb7 1 0.0 0.0 0.5 1.0\n", "composition": "Ni4Sb2Zr2", "crystal_llm_rep": "4.2 4.2 8.3\n90 90 120\nZr\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25\nNi\n0.67 0.33 0.40\nNi\n0.33 0.67 0.90\nNi\n0.67 0.33 0.10\nNi\n0.33 0.67 0.60\nSb\n0.00 0.00 0.00\nSb\n0.00 0.00 0.50", "composition_energy": 1.096, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05135", "zmatrix": "Co\nCo 1 2.6\nCo 2 2.6 1 60\nCo 3 2.5 1 90 2 -125\nCo 4 2.6 3 120 1 -55\nCo 1 2.5 5 31 4 90\nW 5 2.5 6 59 4 70\nW 2 2.5 3 59 1 -70", "atoms_params": {}, "local_env": "P6_3/mmc\nW (2d) [Co]1234[Co]567[Co]891[W]1%1045[Co]45%11[Co@@]%122[Co@@]34[Co@]27[Co@]36[Co@]48[Co@]9%12[Co]154[Co]%10%1123\nCo (6h) [W]12345[Co]678[Co]9%101[W]1%11%124[Co@]43[Co@@]32[W]2%1356[Co]567[Co]7%1489[Co]%1015[Co]1%127[W]%11432[Co]%136%141", "cif_p1": "data_Co3W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 5.11\n_cell_length_c 5.11\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co3W\n_chemical_formula_sum 'Co6 W2'\n_cell_volume 92.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.75 0.16 0.32 1.0\n Co Co1 1 0.75 0.16 0.84 1.0\n Co Co2 1 0.75 0.68 0.84 1.0\n Co Co3 1 0.25 0.84 0.68 1.0\n Co Co4 1 0.25 0.84 0.16 1.0\n Co Co5 1 0.25 0.32 0.16 1.0\n W W6 1 0.75 0.67 0.33 1.0\n W W7 1 0.25 0.33 0.67 1.0\n", "composition": "Co6W2", "crystal_llm_rep": "4.1 5.1 5.1\n120 90 90\nCo\n0.75 0.16 0.32\nCo\n0.75 0.16 0.84\nCo\n0.75 0.68 0.84\nCo\n0.25 0.84 0.68\nCo\n0.25 0.84 0.16\nCo\n0.25 0.32 0.16\nW\n0.75 0.67 0.33\nW\n0.25 0.33 0.67", "composition_energy": 0.21800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05136", "zmatrix": "Cu\nCu 1 4.0\nCu 2 4.0 1 60\nSb 1 4.0 3 60 2 -71\nSe 4 4.6 1 64 3 -74\nSe 3 2.4 1 33 5 66\nSe 1 2.4 2 34 6 -123\nSe 3 2.4 2 34 7 117", "atoms_params": {}, "local_env": "I-42m\nSb (1a) [Se][Sb]([Se])[Se].[Se]\nCu (1b) [Se][Cu]([Se])([Se])[Se]\nCu (2d) [Se][Cu]([Se])([Se])[Se]\nSe (4i) [Cu][Se][Cu].[Cu].[Sb]", "cif_p1": "data_Cu3SbSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.72\n_cell_length_b 5.72\n_cell_length_c 6.98\n_cell_angle_alpha 114.2\n_cell_angle_beta 114.2\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3SbSe4\n_chemical_formula_sum 'Cu3 Sb1 Se4'\n_cell_volume 186.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.75 0.25 0.5 1.0\n Cu Cu1 1 0.5 0.5 0.0 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Sb Sb7 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.13 0.13 0.73 1.0\n Se Se4 1 0.6 0.6 0.73 1.0\n Se Se5 1 0.87 0.4 0.27 1.0\n Se Se6 1 0.4 0.87 0.27 1.0\n", "composition": "Cu3SbSe4", "crystal_llm_rep": "5.7 5.7 7.0\n114 114 89\nCu\n0.75 0.25 0.50\nCu\n0.50 0.50 0.00\nCu\n0.25 0.75 0.50\nSb\n0.00 0.00 0.00\nSe\n0.13 0.13 0.73\nSe\n0.60 0.60 0.73\nSe\n0.87 0.40 0.27\nSe\n0.40 0.87 0.27", "composition_energy": 1.628, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-05137", "zmatrix": "Tb\nRh 1 3.0", "atoms_params": {}, "local_env": "Pm-3m\nRh (1a) [Rh@]123[Tb]4567[Tb]89%101[Tb]1%11%123[Tb]3%1324[Rh]2581[Tb]1458[Rh@@]63[Tb]365[Rh@]%12%13[Tb@]53[Rh@]%10%11[Tb]24([Rh@]791)[Rh@]865\nTb (1b) [Rh]12[Tb@]34[Rh]5[Tb@@]61[Rh@@]17[Tb@]85[Rh@@]53[Tb]39%101[Rh@@]14[Tb@@]42[Rh@@]63[Tb@@]27[Rh@@]94[Tb@]51[Rh@]8%102", "cif_p1": "data_TbRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbRh\n_chemical_formula_sum 'Tb1 Rh1'\n_cell_volume 40.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n", "composition": "RhTb", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nTb\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00", "composition_energy": 0.06, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05143", "zmatrix": "Hf\nHf 1 4.4\nSe 2 2.7 1 112\nSe 1 2.7 2 112 3 180\nSe 1 2.7 2 39 4 56\nSe 2 2.7 1 39 5 180\nSe 4 2.4 1 64 6 -19\nSe 3 2.4 2 64 5 19", "atoms_params": {}, "local_env": "P2_1/m\nSe (2e) [Hf][Hf]1[Se][Se]1.[Se]\nSe (2e) [Se]1[Se][Hf][Hf]1.[Se]\nSe (2e) [Se][Hf]1([Se])[Se][Hf@]23[Hf@@]([Se]1)([Se]3)[Se][Hf]([Se]2)([Se])[Se]\nHf (2e) [Se][Hf]12([Se])([Se][Se]2)[Se][Se]1.[Se].[Se]", "cif_p1": "data_HfSe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 5.45\n_cell_length_c 10.2\n_cell_angle_alpha 83.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSe3\n_chemical_formula_sum 'Hf2 Se6'\n_cell_volume 207.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf6 1 0.25 0.72 0.65 1.0\n Hf Hf7 1 0.75 0.28 0.35 1.0\n Se Se0 1 0.25 0.09 0.19 1.0\n Se Se1 1 0.75 0.91 0.81 1.0\n Se Se2 1 0.75 0.76 0.45 1.0\n Se Se3 1 0.25 0.24 0.55 1.0\n Se Se4 1 0.75 0.47 0.81 1.0\n Se Se5 1 0.25 0.53 0.19 1.0\n", "composition": "Hf2Se6", "crystal_llm_rep": "3.7 5.4 10.2\n83 90 90\nHf\n0.25 0.72 0.65\nHf\n0.75 0.28 0.35\nSe\n0.25 0.09 0.19\nSe\n0.75 0.91 0.81\nSe\n0.75 0.76 0.45\nSe\n0.25 0.24 0.55\nSe\n0.75 0.47 0.81\nSe\n0.25 0.53 0.19", "composition_energy": 1.8899999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05149", "zmatrix": "V\nNi 1 2.5\nNi 2 2.5 1 60", "atoms_params": {}, "local_env": "Immm\nV (1a) [Ni]1234[V]567[Ni@]83[Ni@]39[Ni@@]%102[Ni]2%111[V]1%1245[V]43%10[Ni@]3%11[Ni@@]62[Ni@@]27[Ni]891[Ni]%12432\nNi (2i) [Ni@]123[V@]45[V@@]63[Ni]378[V@@]92[V@@]21[Ni]1%105[Ni]5%114[Ni]467[Ni]68%105[Ni]521[Ni]396[V@]%1145", "cif_p1": "data_VNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.52\n_cell_length_b 3.58\n_cell_length_c 4.38\n_cell_angle_alpha 114.08\n_cell_angle_beta 106.72\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VNi2\n_chemical_formula_sum 'V1 Ni2'\n_cell_volume 34.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.67 0.67 0.34 1.0\n Ni Ni2 1 0.33 0.33 0.66 1.0\n", "composition": "Ni2V", "crystal_llm_rep": "2.5 3.6 4.4\n114 106 89\nV\n0.00 0.00 0.00\nNi\n0.67 0.67 0.34\nNi\n0.33 0.33 0.66", "composition_energy": 0.046, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05151", "zmatrix": "Ce\nCe 1 4.1\nSi 2 3.1 1 49\nSi 3 2.4 1 68 2 69\nSi 3 2.4 1 68 4 138\nSi 5 2.4 1 68 3 -138", "atoms_params": {}, "local_env": "I4_1/amd\nCe (2a) [Si]1[Si][Si]2[Ce@@]34[Si]1[Si][Si][Si]4[Si][Si][Si]3[Si][Si]2\nSi (4e) [Ce][Si]1[Ce]2[Si@]34[Si]1([Ce])([Ce])[Si]1[Ce@@]23[Ce]41", "cif_p1": "data_CeSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 7.64\n_cell_angle_alpha 105.53\n_cell_angle_beta 105.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSi2\n_chemical_formula_sum 'Ce2 Si4'\n_cell_volume 118.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.25 0.75 0.5 1.0\n Ce Ce1 1 0.0 0.0 0.0 1.0\n Si Si2 1 0.67 0.17 0.33 1.0\n Si Si3 1 0.58 0.58 0.17 1.0\n Si Si4 1 0.83 0.33 0.67 1.0\n Si Si5 1 0.42 0.42 0.83 1.0\n", "composition": "Ce2Si4", "crystal_llm_rep": "4.1 4.1 7.6\n105 105 90\nCe\n0.25 0.75 0.50\nCe\n0.00 0.00 0.00\nSi\n0.67 0.17 0.33\nSi\n0.58 0.58 0.17\nSi\n0.83 0.33 0.67\nSi\n0.42 0.42 0.83", "composition_energy": 0.5675145631067962, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-05157", "zmatrix": "Zr\nZr 1 3.1\nAu 1 3.0 2 81", "atoms_params": {}, "local_env": "I4/mmm\nAu (1a) [Zr]1234[Au]56[Zr]7892[Au]21[Zr]1%10%113[Zr]3%1282[Au]2891[Zr]1945[Zr]4672[Au]29[Zr]5%1181[Au]%103[Zr]%12425\nZr (2e) [Au]12[Zr@@]34[Au]5[Zr]6781[Au]1[Zr@@]95[Zr@@]53[Zr@]34[Zr@]42[Au]6[Zr@@]21[Zr]795[Zr]8342", "cif_p1": "data_Zr2Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 6.33\n_cell_angle_alpha 105.16\n_cell_angle_beta 105.16\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Au\n_chemical_formula_sum 'Zr2 Au1'\n_cell_volume 64.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.66 0.66 0.32 1.0\n Zr Zr1 1 0.34 0.34 0.68 1.0\n Au Au2 1 0.0 0.0 0.0 1.0\n", "composition": "AuZr2", "crystal_llm_rep": "3.3 3.3 6.3\n105 105 90\nZr\n0.66 0.66 0.32\nZr\n0.34 0.34 0.68\nAu\n0.00 0.00 0.00", "composition_energy": 0.17700000000000002, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05162", "zmatrix": "Cr\nH 1 6.9\nO 2 1.4 1 0\nO 2 1.1 3 180 1 90", "atoms_params": {}, "local_env": "R3m\nO (1a) [OH]\nO (1a) [OH]\nH (1a) [O].[OH]\nCr (1a) [O][Cr]([O])([O])([O])([O])[O]", "cif_p1": "data_CrHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 4.83\n_cell_angle_alpha 36.93\n_cell_angle_beta 36.93\n_cell_angle_gamma 36.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrHO2\n_chemical_formula_sum 'Cr1 H1 O2'\n_cell_volume 36.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr3 1 0.0 0.0 0.0 1.0\n H H0 1 0.51 0.51 0.51 1.0\n O O1 1 0.41 0.41 0.41 1.0\n O O2 1 0.59 0.59 0.59 1.0\n", "composition": "CrHO2", "crystal_llm_rep": "4.8 4.8 4.8\n36 36 36\nCr\n0.00 0.00 0.00\nH\n0.51 0.51 0.51\nO\n0.41 0.41 0.41\nO\n0.59 0.59 0.59", "composition_energy": 0.179, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-05163", "zmatrix": "Cu\nCu 1 3.8\nCu 2 3.8 1 60\nSb 2 3.8 1 60 3 71\nS 4 4.4 1 64 2 -74\nS 2 2.3 3 34 1 140\nS 1 2.3 3 34 6 -119\nS 1 2.3 2 34 5 -67", "atoms_params": {}, "local_env": "I-42m\nSb (1a) [S][Sb]([S])[S].[S]\nCu (1b) [S][Cu]([S])([S])[S]\nCu (2d) [S][Cu]([S])([S])[S]\nS (4i) [Cu]S([Sb])([Cu])[Cu]", "cif_p1": "data_Cu3SbS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 6.63\n_cell_angle_alpha 114.12\n_cell_angle_beta 114.12\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3SbS4\n_chemical_formula_sum 'Cu3 Sb1 S4'\n_cell_volume 158.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu4 1 0.75 0.25 0.5 1.0\n Cu Cu5 1 0.25 0.75 0.5 1.0\n Cu Cu6 1 0.5 0.5 0.0 1.0\n Sb Sb7 1 0.0 0.0 0.0 1.0\n S S0 1 0.13 0.13 0.74 1.0\n S S1 1 0.4 0.87 0.26 1.0\n S S2 1 0.87 0.4 0.26 1.0\n S S3 1 0.6 0.6 0.74 1.0\n", "composition": "Cu3S4Sb", "crystal_llm_rep": "5.4 5.4 6.6\n114 114 89\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nCu\n0.50 0.50 0.00\nSb\n0.00 0.00 0.00\nS\n0.13 0.13 0.74\nS\n0.40 0.87 0.26\nS\n0.87 0.40 0.26\nS\n0.60 0.60 0.74", "composition_energy": 1.56, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-05169", "zmatrix": "Cu\nCu 1 2.8\nBi 1 3.8 2 69\nBi 1 3.8 2 69 3 180\nSe 1 2.5 2 56 3 65\nSe 1 2.5 2 56 4 65\nO 4 2.3 6 77 2 108\nO 4 2.3 7 73 6 -80", "atoms_params": {}, "local_env": "P4/nmm\nO (2a) [Bi]1O[Bi]2O[Bi]O[Bi](O1)O2\nCu (2b) [Cu][Se][Cu]1[Se][Cu][Cu]21[Se][Cu][Se]2\nSe (2c) [Cu]1[Cu]2[Cu][Cu]1[Se]2.[Bi].[Bi].[Bi].[Bi]\nBi (2c) [O][Bi]([O])[O].[O].[Se].[Se].[Se].[Se]", "cif_p1": "data_CuBiSeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 9.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBiSeO\n_chemical_formula_sum 'Cu2 Bi2 Se2 O2'\n_cell_volume 141.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu2 1 0.75 0.25 0.5 1.0\n Cu Cu3 1 0.25 0.75 0.5 1.0\n Bi Bi6 1 0.75 0.75 0.86 1.0\n Bi Bi7 1 0.25 0.25 0.14 1.0\n Se Se4 1 0.25 0.25 0.67 1.0\n Se Se5 1 0.75 0.75 0.33 1.0\n O O0 1 0.25 0.75 0.0 1.0\n O O1 1 0.75 0.25 0.0 1.0\n", "composition": "Bi2Cu2O2Se2", "crystal_llm_rep": "3.9 3.9 9.1\n90 90 90\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nBi\n0.75 0.75 0.86\nBi\n0.25 0.25 0.14\nSe\n0.25 0.25 0.67\nSe\n0.75 0.75 0.33\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00", "composition_energy": 1.748, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05200", "zmatrix": "Ti\nTi 1 3.1\nSb 1 2.8 2 56\nSb 2 2.8 3 88 1 134", "atoms_params": {}, "local_env": "P6_3/mmc\nTi (2a) [Sb]1[Ti]2[Sb][Ti]341([Sb]2)[Sb][Ti]([Sb]3)[Sb]4\nSb (2c) [Ti][Ti][Sb]1[Ti][Ti]1.[Ti][Ti]", "cif_p1": "data_TiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 6.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSb\n_chemical_formula_sum 'Ti2 Sb2'\n_cell_volume 88.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.25 1.0\n Sb Sb3 1 0.67 0.33 0.75 1.0\n", "composition": "Sb2Ti2", "crystal_llm_rep": "4.1 4.1 6.2\n90 90 119\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", "composition_energy": 0.9319999999999999, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-05210", "zmatrix": "Nb\nNb 1 3.6\nNi 1 2.6 2 91\nNi 3 2.5 1 61 2 -36\nNi 2 2.6 1 91 4 136\nNi 5 2.5 2 61 1 36\nNi 2 2.6 3 30 4 -174\nNi 1 2.6 5 30 6 174", "atoms_params": {}, "local_env": "Pmmn\nNb (2a) [Ni@@]123[Ni@]45[Ni]678[Ni@]94[Ni@]43[Ni]3%101[Ni@]12[Ni@]56[Ni]251[Ni]163[Nb]37%102[Ni]941[Ni]8563\nNi (2b) [Nb]1234[Ni@]56[Nb]7892[Ni@@]21[Ni]1%104[Ni]4%11%129[Ni]972[Ni@@]28[Nb]786[Ni@@]35[Nb]3147[Ni]%10%119[Ni]%12283\nNi (4e) [Ni]1234[Ni]567[Nb@@]83[Ni]392[Ni]2%1045[Ni]451[Nb]1%117[Ni@]76[Ni]68%10[Ni]892[Nb]235[Ni@]41[Nb]%117682", "cif_p1": "data_NbNi3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.58\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbNi3\n_chemical_formula_sum 'Nb2 Ni6'\n_cell_volume 99.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.35 0.75 1.0\n Nb Nb1 1 0.25 0.65 0.25 1.0\n Ni Ni2 1 0.75 0.84 1.0 1.0\n Ni Ni3 1 0.75 0.84 0.5 1.0\n Ni Ni4 1 0.25 0.16 0.0 1.0\n Ni Ni5 1 0.25 0.16 0.5 1.0\n Ni Ni6 1 0.25 0.68 0.75 1.0\n Ni Ni7 1 0.75 0.32 0.25 1.0\n", "composition": "Nb2Ni6", "crystal_llm_rep": "4.3 4.6 5.1\n90 90 90\nNb\n0.75 0.35 0.75\nNb\n0.25 0.65 0.25\nNi\n0.75 0.84 1.00\nNi\n0.75 0.84 0.50\nNi\n0.25 0.16 0.00\nNi\n0.25 0.16 0.50\nNi\n0.25 0.68 0.75\nNi\n0.75 0.32 0.25", "composition_energy": 0.20800000000000007, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05213", "zmatrix": "Ti\nTi 1 6.4\nTi 2 3.2 1 161\nTi 1 3.2 2 19 3 0\nAs 1 2.5 4 124 2 60\nAs 2 2.5 4 46 1 -90\nAs 2 2.7 3 53 6 60\nAs 1 2.7 4 53 6 -60", "atoms_params": {}, "local_env": "P6_3/mmc\nAs (2a) [Ti]1[Ti]2[Ti]3[Ti]2[As]2[Ti]1[Ti]32\nAs (2d) [Ti]12[Ti]3[Ti@]45[Ti]1[Ti@]12[Ti@]34[As]51\nTi (4f) [As][Ti]([As])([As])([As])([As])[As]", "cif_p1": "data_TiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 12.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAs\n_chemical_formula_sum 'Ti4 As4'\n_cell_volume 139.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.33 0.67 0.12 1.0\n Ti Ti1 1 0.67 0.33 0.62 1.0\n Ti Ti2 1 0.67 0.33 0.88 1.0\n Ti Ti3 1 0.33 0.67 0.38 1.0\n As As4 1 0.0 0.0 0.0 1.0\n As As5 1 0.0 0.0 0.5 1.0\n As As6 1 0.33 0.67 0.75 1.0\n As As7 1 0.67 0.33 0.25 1.0\n", "composition": "As4Ti4", "crystal_llm_rep": "3.6 3.6 12.1\n90 90 120\nTi\n0.33 0.67 0.12\nTi\n0.67 0.33 0.62\nTi\n0.67 0.33 0.88\nTi\n0.33 0.67 0.38\nAs\n0.00 0.00 0.00\nAs\n0.00 0.00 0.50\nAs\n0.33 0.67 0.75\nAs\n0.67 0.33 0.25", "composition_energy": 1.3039999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05226", "zmatrix": "Ge\nTe 1 5.1", "atoms_params": {}, "local_env": "R3m\nTe (1a) [Ge][Te][Ge].[Ge].[Ge].[Ge].[Ge]\nGe (1a) [Te][Ge]([Te])[Te].[Te].[Te].[Te]", "cif_p1": "data_GeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 57.83\n_cell_angle_beta 57.83\n_cell_angle_gamma 57.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeTe\n_chemical_formula_sum 'Ge1 Te1'\n_cell_volume 56.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 1.0 1.0 1.0 1.0\n Te Te1 1 0.53 0.53 0.53 1.0\n", "composition": "GeTe", "crystal_llm_rep": "4.4 4.4 4.4\n57 57 57\nGe\n1.00 1.00 1.00\nTe\n0.53 0.53 0.53", "composition_energy": 0.777, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05231", "zmatrix": "Dy\nGa 1 3.2\nGa 2 2.4 1 68", "atoms_params": {}, "local_env": "P6/mmm\nDy (1a) [Ga]1=[Ga][Ga]=[Ga][Ga]=[Ga]1.[Dy][Ga]1=[Ga][Ga]=[Ga][Ga]=[Ga]1\nGa (2d) [Ga]12[Ga]3[Dy@@]45[Dy]678[Ga]1[Dy]17([Ga]26)[Dy@@]3([Dy]48)[Dy]51", "cif_p1": "data_DyGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyGa2\n_chemical_formula_sum 'Dy1 Ga2'\n_cell_volume 63.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy2 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.33 0.67 0.5 1.0\n Ga Ga1 1 0.67 0.33 0.5 1.0\n", "composition": "DyGa2", "crystal_llm_rep": "4.2 4.2 4.1\n90 90 120\nDy\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", "composition_energy": 0.837, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05237", "zmatrix": "Na\nNa 1 3.8\nNa 2 3.8 1 171\nNa 1 3.1 2 52 3 112\nNa 2 3.1 4 68 1 -104\nNa 3 3.1 2 52 5 -65\nO 2 2.3 3 35 6 -77\nO 7 1.6 2 71 3 -60\nO 2 2.3 1 35 8 6\nO 9 1.6 2 71 1 -60\nO 2 2.4 9 102 8 106\nO 2 2.4 4 50 6 -46", "atoms_params": {}, "local_env": "P-62m\nO (2e) [O][O]\nNa (3f) [O]O[Na].[O].[O].[O].[O]\nNa (3g) [O]O[Na].[O][O].[O].[O]\nO (4h) [O][O]", "cif_p1": "data_Na2O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.28\n_cell_length_b 6.28\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2O2\n_chemical_formula_sum 'Na6 O6'\n_cell_volume 153.91\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na6 1 0.0 0.7 0.5 1.0\n Na Na7 1 0.3 0.3 0.5 1.0\n Na Na8 1 0.7 0.0 0.5 1.0\n Na Na9 1 0.0 0.37 0.0 1.0\n Na Na10 1 0.63 0.63 0.0 1.0\n Na Na11 1 0.37 0.0 0.0 1.0\n O O0 1 0.67 0.33 0.33 1.0\n O O1 1 0.67 0.33 0.67 1.0\n O O2 1 0.33 0.67 0.67 1.0\n O O3 1 0.33 0.67 0.33 1.0\n O O4 1 0.0 0.0 0.83 1.0\n O O5 1 0.0 0.0 0.17 1.0\n", "composition": "Na6O6", "crystal_llm_rep": "6.3 6.3 4.5\n90 90 120\nNa\n0.00 0.70 0.50\nNa\n0.30 0.30 0.50\nNa\n0.70 0.00 0.50\nNa\n0.00 0.37 0.00\nNa\n0.63 0.63 0.00\nNa\n0.37 0.00 0.00\nO\n0.67 0.33 0.33\nO\n0.67 0.33 0.67\nO\n0.33 0.67 0.67\nO\n0.33 0.67 0.33\nO\n0.00 0.00 0.83\nO\n0.00 0.00 0.17", "composition_energy": 0.54, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05255", "zmatrix": "Sm\nCd 1 3.4\nCd 2 2.9 1 65", "atoms_params": {}, "local_env": "P6/mmm\nSm (1a) [Cd]12[Cd@]34[Sm]5672[Cd@@]21[Sm]184([Cd@]7([Cd]35)[Cd]62)[Cd@]23[Cd]4[Cd@@]58[Sm]6734[Cd@@]1([Cd]26)[Cd]57\nCd (2d) [Cd]12[Sm@]34[Sm]567[Cd]893[Sm@]32[Cd]2%10%11[Sm@]%121[Cd]145[Sm]42%12[Cd]6[Sm]83%10[Cd]79%1114", "cif_p1": "data_SmCd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmCd2\n_chemical_formula_sum 'Sm1 Cd2'\n_cell_volume 76.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm2 1 0.0 0.0 0.0 1.0\n Cd Cd0 1 0.33 0.67 0.5 1.0\n Cd Cd1 1 0.67 0.33 0.5 1.0\n", "composition": "Cd2Sm", "crystal_llm_rep": "5.1 5.1 3.5\n90 90 119\nSm\n0.00 0.00 0.00\nCd\n0.33 0.67 0.50\nCd\n0.67 0.33 0.50", "composition_energy": 0.464, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05296", "zmatrix": "Y\nY 1 7.3\nZn 2 3.9 1 21\nZn 3 2.8 1 69 2 0\nAs 3 2.6 4 57 2 63\nAs 4 2.6 3 57 1 -63\nO 2 2.3 5 74 3 -107\nO 2 2.3 7 77 5 77", "atoms_params": {}, "local_env": "P4/nmm\nO (2a) [Y]1O[Y]2O[Y]O[Y](O1)O2\nZn (2b) [Zn]1[As]2[Zn][As]3[Zn]4562[As]1[Zn]4[As]6[Zn]35\nY (2c) [O][Y]([O])([O])[O]\nAs (2c) [Zn]1[Zn]2[Zn]3[Zn]1[As]23.[Y]1[Y][Y][Y]1", "cif_p1": "data_YZnAsO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZnAsO\n_chemical_formula_sum 'Y2 Zn2 As2 O2'\n_cell_volume 141.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.75 0.75 0.88 1.0\n Y Y4 1 0.25 0.25 0.12 1.0\n Zn Zn3 1 0.75 0.25 0.5 1.0\n Zn Zn7 1 0.25 0.75 0.5 1.0\n As As2 1 0.75 0.75 0.32 1.0\n As As5 1 0.25 0.25 0.68 1.0\n O O1 1 0.75 0.25 0.0 1.0\n O O6 1 0.25 0.75 0.0 1.0\n", "composition": "As2O2Y2Zn2", "crystal_llm_rep": "4.0 4.0 9.0\n90 90 90\nY\n0.75 0.75 0.88\nY\n0.25 0.25 0.12\nZn\n0.75 0.25 0.50\nZn\n0.25 0.75 0.50\nAs\n0.75 0.75 0.32\nAs\n0.25 0.25 0.68\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", "composition_energy": 1.1300000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05298", "zmatrix": "Lu\nLu 1 3.8\nNi 1 5.1 2 114\nSn 2 3.3 1 103 3 151\nSn 3 2.7 1 36 2 74\nSn 3 2.7 5 70 1 -11\nSn 4 3.1 2 62 1 -126\nSn 1 3.2 2 58 6 2\nSn 8 3.0 2 58 1 75", "atoms_params": {}, "local_env": "Cmmm\nNi (1c) [Sn]12[Sn@]34[Sn]5[Sn@@]61[Ni]1784[Sn@@]42[Sn@@]31[Sn@@]58[Sn@@]674\nSn (2i) [Sn]1[Lu@]23[Sn][Lu@@]41[Sn]1[Ni@]5([Sn]3)[Sn@@]31[Sn]4[Ni@]3([Sn]2)[Sn]5\nLu (2i) [Sn]1[Sn]2[Sn][Sn]1[Lu]1342[Sn]2[Sn@]56[Sn]4[Lu@@]46[Sn]3[Sn@]34[Sn]1[Lu@]253\nSn (2j) [Lu]12[Sn@@]34[Sn@@]51[Sn@@]16[Sn@@]73[Lu@@]34[Sn@]48[Lu@@]92[Lu]251[Sn@@]19[Lu@]34[Lu@]67[Sn@@]821\nSn (2j) [Sn]1[Lu@]23[Sn][Lu@]41[Sn][Ni@]1([Sn]2)[Sn@]25[Sn]3[Ni@@]5([Sn]42)[Sn]1", "cif_p1": "data_Lu2NiSn6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.42\n_cell_length_c 11.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 101.1\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu2NiSn6\n_chemical_formula_sum 'Lu2 Ni1 Sn6'\n_cell_volume 214.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.18 0.0 0.36 1.0\n Lu Lu1 1 0.82 0.0 0.64 1.0\n Ni Ni2 1 0.5 0.5 0.0 1.0\n Sn Sn3 1 0.43 0.0 0.86 1.0\n Sn Sn4 1 0.57 0.0 0.14 1.0\n Sn Sn5 1 0.07 0.5 0.14 1.0\n Sn Sn6 1 0.93 0.5 0.86 1.0\n Sn Sn7 1 0.7 0.5 0.41 1.0\n Sn Sn8 1 0.3 0.5 0.59 1.0\n", "composition": "Lu2NiSn6", "crystal_llm_rep": "4.4 4.4 11.3\n90 101 90\nLu\n0.18 0.00 0.36\nLu\n0.82 0.00 0.64\nNi\n0.50 0.50 0.00\nSn\n0.43 0.00 0.86\nSn\n0.57 0.00 0.14\nSn\n0.07 0.50 0.14\nSn\n0.93 0.50 0.86\nSn\n0.70 0.50 0.41\nSn\n0.30 0.50 0.59", "composition_energy": 3.4989999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05333", "zmatrix": "Zn\nZn 1 3.2\nW 2 3.6 1 66\nW 1 3.5 2 67 3 -87\nO 2 2.1 1 138 3 -119\nO 3 2.0 2 28 5 -34\nO 1 2.1 4 75 3 -97\nO 1 2.1 7 104 2 108\nO 2 2.1 1 43 8 87\nO 3 1.8 1 25 9 97\nO 4 1.8 1 28 2 11\nO 2 2.2 11 78 8 -43", "atoms_params": {}, "local_env": "P2/c\nW (2e) [O][W]([O])([O])([O])([O])[O]\nZn (2f) [O][Zn]([O])([O])([O])([O])[O]\nO (4g) [Zn]O[W].[O][W]\nO (4g) [Zn]O[W].[Zn]", "cif_p1": "data_ZnWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 5.04\n_cell_length_c 5.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 88.68\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnWO4\n_chemical_formula_sum 'Zn2 W2 O8'\n_cell_volume 138.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn8 1 0.5 0.25 0.67 1.0\n Zn Zn9 1 0.5 0.75 0.33 1.0\n W W10 1 0.0 0.25 0.17 1.0\n W W11 1 0.0 0.75 0.83 1.0\n O O0 1 0.78 0.93 0.11 1.0\n O O1 1 0.22 0.57 0.11 1.0\n O O2 1 0.22 0.07 0.89 1.0\n O O3 1 0.78 0.43 0.89 1.0\n O O4 1 0.74 0.4 0.37 1.0\n O O5 1 0.26 0.1 0.37 1.0\n O O6 1 0.26 0.6 0.63 1.0\n O O7 1 0.74 0.9 0.63 1.0\n", "composition": "O8W2Zn2", "crystal_llm_rep": "4.7 5.0 5.8\n90 90 88\nZn\n0.50 0.25 0.67\nZn\n0.50 0.75 0.33\nW\n0.00 0.25 0.17\nW\n0.00 0.75 0.83\nO\n0.78 0.93 0.11\nO\n0.22 0.57 0.11\nO\n0.22 0.07 0.89\nO\n0.78 0.43 0.89\nO\n0.74 0.40 0.37\nO\n0.26 0.10 0.37\nO\n0.26 0.60 0.63\nO\n0.74 0.90 0.63", "composition_energy": 0.8620000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05336", "zmatrix": "Tc\nTc 1 3.7\nTc 2 3.7 1 84\nTc 1 3.7 3 48 2 -180\nO 1 2.0 2 21 3 -74\nO 3 2.0 2 88 5 143\nO 1 2.0 5 175 4 -63\nO 1 2.0 4 25 5 83\nO 3 2.0 2 25 6 93\nO 3 2.0 9 87 5 27\nO 1 2.0 5 89 8 87\nO 3 2.0 4 21 9 49", "atoms_params": {}, "local_env": "P2_1/c\nTc (4e) [O][Tc]([O])([O])([O])([O])[O]\nO (4e) [O][Tc]O[Tc].O=[Tc]\nO (4e) [Tc][Tc]O[Tc]([O])[O]", "cif_p1": "data_TcO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 5.53\n_cell_length_c 5.59\n_cell_angle_alpha 118.15\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TcO2\n_chemical_formula_sum 'Tc4 O8'\n_cell_volume 131.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.5 0.27 0.78 1.0\n Tc Tc1 1 0.0 0.73 0.72 1.0\n Tc Tc2 1 0.5 0.73 0.22 1.0\n Tc Tc3 1 1.0 0.27 0.28 1.0\n O O4 1 0.21 0.39 0.62 1.0\n O O5 1 0.19 0.89 0.09 1.0\n O O6 1 0.81 0.11 0.91 1.0\n O O7 1 0.69 0.11 0.41 1.0\n O O8 1 0.31 0.89 0.59 1.0\n O O9 1 0.29 0.39 0.12 1.0\n O O10 1 0.71 0.61 0.88 1.0\n O O11 1 0.79 0.61 0.38 1.0\n", "composition": "O8Tc4", "crystal_llm_rep": "4.8 5.5 5.6\n118 90 90\nTc\n0.50 0.27 0.78\nTc\n0.00 0.73 0.72\nTc\n0.50 0.73 0.22\nTc\n1.00 0.27 0.28\nO\n0.21 0.39 0.62\nO\n0.19 0.89 0.09\nO\n0.81 0.11 0.91\nO\n0.69 0.11 0.41\nO\n0.31 0.89 0.59\nO\n0.29 0.39 0.12\nO\n0.71 0.61 0.88\nO\n0.79 0.61 0.38", "composition_energy": 0.6720000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05345", "zmatrix": "Sn\nSn 1 3.7\nSn 2 4.8 1 131\nSn 2 3.6 3 51 1 0\nPd 4 2.7 2 51 3 49\nPd 5 2.9 4 64 3 -120\nPd 2 2.7 4 51 1 -49\nPd 7 2.9 2 64 1 120\nPd 1 2.7 2 47 8 -46\nPd 4 2.7 1 29 7 156\nPd 3 2.7 4 47 6 46\nPd 2 2.7 3 29 5 -156", "atoms_params": {}, "local_env": "Pnma\nPd (4c) [Pd]12[Pd@]34[Pd@]56[Sn@]73[Pd@]32[Sn@@]28[Pd@@]91[Sn@]14[Pd]4%106[Sn]9[Pd@@]68[Pd]3[Sn@@]54[Pd]721%106\nPd (4c) [Pd]12[Pd]3456[Sn@@]71[Pd]183[Sn@]34[Pd@]45[Sn@@]52[Pd]2964[Sn@]46[Pd@@]71[Pd]1796[Pd@@]54[Sn@]27[Pd@@]831\nSn (4c) [Pd]12[Pd]3[Pd]456[Pd@@]72[Pd]289[Pd@@]%101[Pd]1%113[Pd@@]2%10[Pd]6%11([Pd@]478)[Sn@]591", "cif_p1": "data_SnPd2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 5.73\n_cell_length_c 8.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPd2\n_chemical_formula_sum 'Sn4 Pd8'\n_cell_volume 208.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.75 0.8 0.11 1.0\n Sn Sn1 1 0.75 0.3 0.39 1.0\n Sn Sn2 1 0.25 0.2 0.89 1.0\n Sn Sn3 1 0.25 0.7 0.61 1.0\n Pd Pd4 1 0.75 0.45 0.72 1.0\n Pd Pd5 1 0.75 0.95 0.78 1.0\n Pd Pd6 1 0.25 0.55 0.28 1.0\n Pd Pd7 1 0.25 0.05 0.22 1.0\n Pd Pd8 1 0.75 0.33 0.07 1.0\n Pd Pd9 1 0.75 0.83 0.43 1.0\n Pd Pd10 1 0.25 0.67 0.93 1.0\n Pd Pd11 1 0.25 0.17 0.57 1.0\n", "composition": "Pd8Sn4", "crystal_llm_rep": "4.3 5.7 8.4\n90 90 90\nSn\n0.75 0.80 0.11\nSn\n0.75 0.30 0.39\nSn\n0.25 0.20 0.89\nSn\n0.25 0.70 0.61\nPd\n0.75 0.45 0.72\nPd\n0.75 0.95 0.78\nPd\n0.25 0.55 0.28\nPd\n0.25 0.05 0.22\nPd\n0.75 0.33 0.07\nPd\n0.75 0.83 0.43\nPd\n0.25 0.67 0.93\nPd\n0.25 0.17 0.57", "composition_energy": 2.652, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05350", "zmatrix": "Te\nTe 1 6.0\nTe 2 6.0 1 60\nTe 2 4.0 3 41 1 49\nTe 2 3.6 3 34 4 101\nTe 1 3.6 3 34 4 -101\nTe 4 3.6 2 56 1 -41\nTe 4 3.0 1 60 2 -49\nRh 2 2.7 8 48 7 -53\nRh 3 2.7 8 48 5 -53\nRh 1 2.7 8 48 6 -53\nRh 8 4.2 9 82 10 -76", "atoms_params": {}, "local_env": "Pa-3\nRh (4a) [Te][Rh]([Te])([Te])([Te])([Te])[Te]\nTe (8c) [Rh][Te][Rh].[Rh].[Te]", "cif_p1": "data_Te2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Rh\n_chemical_formula_sum 'Te8 Rh4'\n_cell_volume 279.98\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.13 0.87 0.37 1.0\n Te Te1 1 0.87 0.37 0.13 1.0\n Te Te2 1 0.37 0.13 0.87 1.0\n Te Te3 1 0.63 0.63 0.63 1.0\n Te Te4 1 0.87 0.13 0.63 1.0\n Te Te5 1 0.13 0.63 0.87 1.0\n Te Te6 1 0.63 0.87 0.13 1.0\n Te Te7 1 0.37 0.37 0.37 1.0\n Rh Rh8 1 0.5 0.5 0.0 1.0\n Rh Rh9 1 0.5 0.0 0.5 1.0\n Rh Rh10 1 0.0 0.5 0.5 1.0\n Rh Rh11 1 0.0 0.0 0.0 1.0\n", "composition": "Rh4Te8", "crystal_llm_rep": "6.5 6.5 6.5\n90 90 90\nTe\n0.13 0.87 0.37\nTe\n0.87 0.37 0.13\nTe\n0.37 0.13 0.87\nTe\n0.63 0.63 0.63\nTe\n0.87 0.13 0.63\nTe\n0.13 0.63 0.87\nTe\n0.63 0.87 0.13\nTe\n0.37 0.37 0.37\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50\nRh\n0.00 0.00 0.00", "composition_energy": 3.3960000000000004, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-05356", "zmatrix": "K\nK 1 8.9\nK 1 4.5 2 29\nK 3 4.5 2 53 1 0\nN 4 3.3 3 84 2 -88\nN 3 3.3 4 84 1 88\nN 5 3.3 3 37 2 -36\nN 6 3.3 4 37 1 36\nO 7 1.3 4 35 2 -55\nO 8 1.3 4 62 6 -80\nO 5 1.3 7 89 9 180\nO 6 1.3 3 61 8 -100\nO 8 1.3 10 120 1 92\nO 7 1.3 9 120 2 21\nO 6 1.3 12 120 3 21\nO 5 1.3 11 120 4 92\nO 8 1.3 13 120 10 179\nO 7 1.3 14 120 9 179\nO 6 1.3 15 120 12 179\nO 5 1.3 16 120 11 179", "atoms_params": {}, "local_env": "Pnma\nO (4c) [N]=O\nN (4c) [O]N(=O)=O\nK (4c) [O][K].[O].[O].[O].[O].[O].[O].[O].[O]\nO (8d) [N]=O", "cif_p1": "data_KNO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.5\n_cell_length_b 6.6\n_cell_length_c 9.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNO3\n_chemical_formula_sum 'K4 N4 O12'\n_cell_volume 337.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K16 1 0.25 0.75 0.08 1.0\n K K17 1 0.75 0.25 0.92 1.0\n K K18 1 0.25 0.25 0.42 1.0\n K K19 1 0.75 0.75 0.58 1.0\n N N0 1 0.25 0.91 0.75 1.0\n N N1 1 0.75 0.09 0.25 1.0\n N N2 1 0.25 0.41 0.75 1.0\n N N3 1 0.75 0.59 0.25 1.0\n O O4 1 0.45 0.41 0.69 1.0\n O O5 1 0.95 0.59 0.31 1.0\n O O6 1 0.05 0.91 0.81 1.0\n O O7 1 0.55 0.09 0.19 1.0\n O O8 1 0.75 0.59 0.11 1.0\n O O9 1 0.25 0.41 0.89 1.0\n O O10 1 0.75 0.09 0.39 1.0\n O O11 1 0.25 0.91 0.61 1.0\n O O12 1 0.55 0.59 0.31 1.0\n O O13 1 0.05 0.41 0.69 1.0\n O O14 1 0.95 0.09 0.19 1.0\n O O15 1 0.45 0.91 0.81 1.0\n", "composition": "K4N4O12", "crystal_llm_rep": "5.5 6.6 9.3\n90 90 90\nK\n0.25 0.75 0.08\nK\n0.75 0.25 0.92\nK\n0.25 0.25 0.42\nK\n0.75 0.75 0.58\nN\n0.25 0.91 0.75\nN\n0.75 0.09 0.25\nN\n0.25 0.41 0.75\nN\n0.75 0.59 0.25\nO\n0.45 0.41 0.69\nO\n0.95 0.59 0.31\nO\n0.05 0.91 0.81\nO\n0.55 0.09 0.19\nO\n0.75 0.59 0.11\nO\n0.25 0.41 0.89\nO\n0.75 0.09 0.39\nO\n0.25 0.91 0.61\nO\n0.55 0.59 0.31\nO\n0.05 0.41 0.69\nO\n0.95 0.09 0.19\nO\n0.45 0.91 0.81", "composition_energy": 1.1360000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05366", "zmatrix": "Zn\nZn 1 3.8\nSi 2 3.8 1 61\nSi 1 3.8 3 60 2 -72\nP 4 2.3 3 34 1 -35\nP 3 2.3 5 109 2 62\nP 2 2.4 5 108 1 60\nP 4 2.3 7 56 5 -150", "atoms_params": {}, "local_env": "I-42d\nZn (2a) [P][Zn]([P])([P])[P]\nSi (2b) [P][Si]([P])([P])[P]\nP (4d) [Si][P]([Zn])([Zn])[Si]", "cif_p1": "data_ZnSiP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 6.52\n_cell_angle_alpha 114.59\n_cell_angle_beta 114.59\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSiP2\n_chemical_formula_sum 'Zn2 Si2 P4'\n_cell_volume 154.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn6 1 0.0 0.0 0.0 1.0\n Zn Zn7 1 0.25 0.75 0.5 1.0\n Si Si0 1 0.5 0.5 0.0 1.0\n Si Si1 1 0.75 0.25 0.5 1.0\n P P2 1 0.39 0.38 0.25 1.0\n P P3 1 0.86 0.88 0.25 1.0\n P P4 1 0.12 0.61 0.75 1.0\n P P5 1 0.62 0.14 0.75 1.0\n", "composition": "P4Si2Zn2", "crystal_llm_rep": "5.4 5.4 6.5\n114 114 89\nZn\n0.00 0.00 0.00\nZn\n0.25 0.75 0.50\nSi\n0.50 0.50 0.00\nSi\n0.75 0.25 0.50\nP\n0.39 0.38 0.25\nP\n0.86 0.88 0.25\nP\n0.12 0.61 0.75\nP\n0.62 0.14 0.75", "composition_energy": 1.7387572815533978, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-05367", "zmatrix": "V\nV 1 2.7\nB 2 2.2 1 55\nB 1 2.2 2 55 3 180", "atoms_params": {}, "local_env": "Cmcm\nV (2c) B12B3[V]4562B1[V@@]12[V@@]73[B@]31[V@@]17B6B4B5[V@@]231\nB (2c) [V]1234[B@]56[V]782[B@]21[V]19%103[V]345([B@@]621)[V@@]17[V@@]89[V@@]%1031", "cif_p1": "data_VB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97\n_cell_length_b 3.05\n_cell_length_c 4.3\n_cell_angle_alpha 110.8\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VB\n_chemical_formula_sum 'V2 B2'\n_cell_volume 36.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.25 0.85 0.7 1.0\n V V3 1 0.75 0.15 0.3 1.0\n B B0 1 0.25 0.56 0.13 1.0\n B B1 1 0.75 0.44 0.87 1.0\n", "composition": "B2V2", "crystal_llm_rep": "3.0 3.1 4.3\n110 90 90\nV\n0.25 0.85 0.70\nV\n0.75 0.15 0.30\nB\n0.25 0.56 0.13\nB\n0.75 0.44 0.87", "composition_energy": 0.392, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05385", "zmatrix": "Bi\nBi 1 6.0\nP 1 3.4 2 37\nP 1 3.9 3 70 2 -178\nO 3 1.6 4 70 1 -178\nO 2 2.8 3 72 1 -28\nO 1 2.5 6 29 3 136\nO 4 1.6 1 19 3 175\nO 3 1.6 5 101 2 1\nO 3 1.5 5 112 9 -120\nO 3 1.5 10 107 5 123\nO 6 2.5 7 61 2 -32", "atoms_params": {}, "local_env": "P2_1\nO (2a) O=[P]\nO (2a) O=[P]\nO (2a) O=[P]\nO (2a) O=[P]\nP (2a) [O]P(=O)([O])[O]\nBi (2a) [O][Bi]([O])[O].[O].[O].[O].[O].[O]", "cif_p1": "data_BiPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.81\n_cell_length_c 7.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiPO4\n_chemical_formula_sum 'Bi2 P2 O8'\n_cell_volume 166.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.87 0.86 0.5 1.0\n Bi Bi1 1 0.13 0.14 1.0 1.0\n P P2 1 0.34 0.33 0.5 1.0\n P P3 1 0.66 0.67 0.0 1.0\n O O4 1 0.19 0.17 0.33 1.0\n O O5 1 0.7 0.35 1.0 1.0\n O O6 1 0.81 0.83 0.83 1.0\n O O7 1 0.81 0.82 0.17 1.0\n O O8 1 0.19 0.18 0.67 1.0\n O O9 1 0.3 0.65 0.5 1.0\n O O10 1 0.66 0.31 0.5 1.0\n O O11 1 0.34 0.69 1.0 1.0\n", "composition": "Bi2O8P2", "crystal_llm_rep": "4.8 4.8 7.3\n90 90 94\nBi\n0.87 0.86 0.50\nBi\n0.13 0.14 1.00\nP\n0.34 0.33 0.50\nP\n0.66 0.67 0.00\nO\n0.19 0.17 0.33\nO\n0.70 0.35 1.00\nO\n0.81 0.83 0.83\nO\n0.81 0.82 0.17\nO\n0.19 0.18 0.67\nO\n0.30 0.65 0.50\nO\n0.66 0.31 0.50\nO\n0.34 0.69 1.00", "composition_energy": 2.1260000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05386", "zmatrix": "Cu\nCu 1 4.2\nSn 2 4.2 1 60\nHg 2 4.2 1 60 3 -72\nSe 2 2.4 1 31 3 -33\nSe 3 2.6 5 102 2 -66\nSe 1 2.4 5 105 4 61\nSe 2 2.4 5 105 7 28", "atoms_params": {}, "local_env": "I-42m\nHg (1a) [Se][Hg]([Se])([Se])[Se]\nSn (1b) [Se][Sn]([Se])([Se])[Se]\nCu (2d) [Se][Cu]([Se])([Se])[Se]\nSe (4i) [Cu][Se][Cu].[Sn].[Hg]", "cif_p1": "data_Cu2SnHgSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.93\n_cell_length_b 5.93\n_cell_length_c 7.16\n_cell_angle_alpha 114.45\n_cell_angle_beta 114.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SnHgSe4\n_chemical_formula_sum 'Cu2 Sn1 Hg1 Se4'\n_cell_volume 204.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.25 0.75 0.5 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Sn Sn6 1 0.5 0.5 0.0 1.0\n Hg Hg7 1 0.0 0.0 0.0 1.0\n Se Se2 1 0.4 0.4 0.29 1.0\n Se Se3 1 0.89 0.89 0.29 1.0\n Se Se4 1 0.11 0.6 0.71 1.0\n Se Se5 1 0.6 0.11 0.71 1.0\n", "composition": "Cu2HgSe4Sn", "crystal_llm_rep": "5.9 5.9 7.2\n114 114 90\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nSn\n0.50 0.50 0.00\nHg\n0.00 0.00 0.00\nSe\n0.40 0.40 0.29\nSe\n0.89 0.89 0.29\nSe\n0.11 0.60 0.71\nSe\n0.60 0.11 0.71", "composition_energy": 2.126, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-05391", "zmatrix": "Sr\nCo 1 3.5\nCo 2 2.8 1 67\nAs 3 2.3 2 53 1 -105\nAs 2 2.3 3 53 1 -75", "atoms_params": {}, "local_env": "I4/mmm\nSr (1a) [Sr]([As]1[Co@]23[Co@]41[As][Co@]14[Co@]3([As]2)[As]1)[As]1[Co@]23[Co@]41[As][Co@@]14[Co@]3([As]2)[As]1\nCo (2d) [Co]1[As]2[Co]3[Co]4562[As]1[Co]4[As]6[Co][As]35\nAs (2e) [Co]1[Co]2[Co]3[Co]1[As]23", "cif_p1": "data_Sr(CoAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 6.49\n_cell_angle_alpha 107.87\n_cell_angle_beta 107.87\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr(CoAs)2\n_chemical_formula_sum 'Sr1 Co2 As2'\n_cell_volume 92.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.25 0.75 0.5 1.0\n Co Co2 1 0.75 0.25 0.5 1.0\n As As3 1 0.35 0.35 0.71 1.0\n As As4 1 0.65 0.65 0.29 1.0\n", "composition": "As2Co2Sr", "crystal_llm_rep": "4.0 4.0 6.5\n107 107 90\nSr\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nAs\n0.35 0.35 0.71\nAs\n0.65 0.65 0.29", "composition_energy": 0.881, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-05392", "zmatrix": "Sc\nSc 1 3.2\nSc 2 3.1 1 111\nSc 1 3.1 2 111 3 180\nRu 2 3.0 3 59 1 -29\nRu 5 2.5 1 66 2 140\nRu 4 3.0 1 59 2 29\nRu 7 2.5 1 66 4 74\nRu 5 2.5 6 60 3 -35\nRu 7 2.6 4 64 8 -146\nRu 8 2.5 7 60 2 75\nRu 5 2.6 7 30 1 128", "atoms_params": {}, "local_env": "P6_3/mmc\nRu (2a) [Sc]1234[Sc]567[Ru]89%102[Sc]2%111[Ru]1%12%133[Ru]3%1445[Sc]456[Ru]6%1578[Ru]789%11[Sc]921[Ru]%13%144([Ru]%10%12367)[Sc]5%1589\nSc (4f) [Sc]12345[Ru]6789[Ru]%10%11%121[Ru]1%13%142[Ru]2%15%163[Ru]3%17%184[Ru]456([Sc]7%10123)[Ru]128[Sc]359%11[Ru]6%12%13[Sc]78%14%15[Ru]9%16%17[Sc]%10%1841[Ru]123[Ru]567[Ru]89%101\nRu (6h) [Ru]12345[Ru]6789[Ru]%10%11%122[Ru]2%13%141[Ru]136%10[Sc]367[Ru]7%10%155[Ru]5%16%174[Sc]8%11([Sc]9375)[Sc]%12%13%16[Sc]%14%15%17[Sc]216%10", "cif_p1": "data_ScRu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.16\n_cell_length_b 5.16\n_cell_length_c 8.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScRu2\n_chemical_formula_sum 'Sc4 Ru8'\n_cell_volume 198.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.33 0.67 0.43 1.0\n Sc Sc1 1 0.67 0.33 0.57 1.0\n Sc Sc2 1 0.67 0.33 0.93 1.0\n Sc Sc3 1 0.33 0.67 0.07 1.0\n Ru Ru4 1 0.17 0.34 0.75 1.0\n Ru Ru5 1 0.17 0.83 0.75 1.0\n Ru Ru6 1 0.34 0.17 0.25 1.0\n Ru Ru7 1 0.83 0.66 0.25 1.0\n Ru Ru8 1 0.66 0.83 0.75 1.0\n Ru Ru9 1 0.0 0.0 0.0 1.0\n Ru Ru10 1 0.83 0.17 0.25 1.0\n Ru Ru11 1 0.0 0.0 0.5 1.0\n", "composition": "Ru8Sc4", "crystal_llm_rep": "5.2 5.2 8.6\n90 90 120\nSc\n0.33 0.67 0.43\nSc\n0.67 0.33 0.57\nSc\n0.67 0.33 0.93\nSc\n0.33 0.67 0.07\nRu\n0.17 0.34 0.75\nRu\n0.17 0.83 0.75\nRu\n0.34 0.17 0.25\nRu\n0.83 0.66 0.25\nRu\n0.66 0.83 0.75\nRu\n0.00 0.00 0.00\nRu\n0.83 0.17 0.25\nRu\n0.00 0.00 0.50", "composition_energy": 0.524, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05410", "zmatrix": "Na\nNa 1 4.2\nCd 2 4.3 1 64\nSn 1 4.1 3 58 2 83\nS 1 2.7 2 43 3 144\nS 4 2.4 2 30 1 135\nS 4 2.4 6 116 1 148\nS 3 2.6 2 41 6 131", "atoms_params": {}, "local_env": "C2\nNa (1a) [Na][S].[S].[S].[S]\nSn (1a) [S][Sn]([S])([S])[S]\nNa (1b) [Na][S].[S].[S].[S]\nCd (1b) [S][Cd]([S])([S])[S]\nS (2c) [Na]S([Sn])([Cd])[Na]\nS (2c) [Na]S([Sn])([Cd])[Na]", "cif_p1": "data_Na2CdSnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5\n_cell_length_b 6.47\n_cell_length_c 7.02\n_cell_angle_alpha 118.49\n_cell_angle_beta 118.66\n_cell_angle_gamma 87.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2CdSnS4\n_chemical_formula_sum 'Na2 Cd1 Sn1 S4'\n_cell_volume 220.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.52 0.02 0.05 1.0\n Na Na1 1 0.78 0.78 0.56 1.0\n Cd Cd2 1 0.01 0.51 0.02 1.0\n Sn Sn3 1 0.26 0.26 0.52 1.0\n S S4 1 0.92 0.38 0.27 1.0\n S S5 1 0.61 0.59 0.77 1.0\n S S6 1 0.15 0.17 0.77 1.0\n S S7 1 0.35 0.9 0.27 1.0\n", "composition": "CdNa2S4Sn", "crystal_llm_rep": "6.5 6.5 7.0\n118 118 87\nNa\n0.52 0.02 0.05\nNa\n0.78 0.78 0.56\nCd\n0.01 0.51 0.02\nSn\n0.26 0.26 0.52\nS\n0.92 0.38 0.27\nS\n0.61 0.59 0.77\nS\n0.15 0.17 0.77\nS\n0.35 0.90 0.27", "composition_energy": 1.951, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-05413", "zmatrix": "Tb\nIn 1 3.3\nIn 1 3.3 2 60\nIn 1 3.3 2 60 3 71", "atoms_params": {}, "local_env": "Pm-3m\nTb (1a) [In][Tb]([In])([In])([In])([In])[In].[In].[In].[In].[In].[In].[In]\nIn (3c) [In]1[Tb]23[In][Tb]451[In][Tb]16([In]4)[In]5[Tb]([In]2)([In]3)([In]1)[In]6", "cif_p1": "data_TbIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbIn3\n_chemical_formula_sum 'Tb1 In3'\n_cell_volume 101.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.0 1.0\n In In2 1 0.5 0.0 0.5 1.0\n In In3 1 0.0 0.5 0.5 1.0\n", "composition": "In3Tb", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nTb\n0.00 0.00 0.00\nIn\n0.50 0.50 0.00\nIn\n0.50 0.00 0.50\nIn\n0.00 0.50 0.50", "composition_energy": 1.804, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05425", "zmatrix": "Cu\nCl 1 2.3\nCl 2 5.1 1 174", "atoms_params": {}, "local_env": "C2/m\nCu (1a) Cl[Cu](Cl)(Cl)Cl\nCl (2i) Cl[Cu].[Cu]", "cif_p1": "data_CuCl2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 4.1\n_cell_length_c 6.3\n_cell_angle_alpha 86.2\n_cell_angle_beta 74.72\n_cell_angle_gamma 66.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuCl2\n_chemical_formula_sum 'Cu1 Cl2'\n_cell_volume 75.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu2 1 0.0 0.0 0.0 1.0\n Cl Cl0 1 0.28 0.22 0.22 1.0\n Cl Cl1 1 0.72 0.78 0.78 1.0\n", "composition": "Cl2Cu", "crystal_llm_rep": "3.3 4.1 6.3\n86 74 66\nCu\n0.00 0.00 0.00\nCl\n0.28 0.22 0.22\nCl\n0.72 0.78 0.78", "composition_energy": 0.459, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-05427", "zmatrix": "Tb\nAg 1 3.1\nAg 2 3.1 1 61", "atoms_params": {}, "local_env": "I4/mmm\nTb (1a) [Ag]1=[Ag][Ag]234[Tb]5678[Ag]1([Ag]=[Ag]2)([Ag]5[Ag]48)[Ag]6[Ag]37\nAg (2e) [Ag]12[Ag]3456[Tb]781[Ag]3[Tb@]13[Tb@@]92[Ag@@]23[Tb]61([Ag]58)[Tb@@]92[Ag]47", "cif_p1": "data_TbAg2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 5.35\n_cell_angle_alpha 110.69\n_cell_angle_beta 110.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TbAg2\n_chemical_formula_sum 'Tb1 Ag2'\n_cell_volume 66.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.33 0.33 0.66 1.0\n Ag Ag2 1 0.67 0.67 0.34 1.0\n", "composition": "Ag2Tb", "crystal_llm_rep": "3.8 3.8 5.3\n110 110 89\nTb\n0.00 0.00 0.00\nAg\n0.33 0.33 0.66\nAg\n0.67 0.67 0.34", "composition_energy": 0.07899999999999999, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05433", "zmatrix": "Sr\nSr 1 7.1\nSr 2 3.8 1 23\nTi 3 3.3 2 58 1 0\nTi 1 3.3 3 77 4 180\nO 5 2.0 1 54 3 -119\nO 5 2.0 3 0 1 180\nO 4 2.0 2 54 3 -180\nO 4 2.0 3 54 8 61\nO 4 2.0 3 54 9 -122\nO 5 2.0 1 54 6 -122\nO 4 2.0 1 0 3 -180", "atoms_params": {}, "local_env": "I4/mmm\nO (1a) O1[Ti]234[Sr][Ti]1([Sr]2)([Sr]3)[Sr]4\nSr (1b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nSr (2e) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]\nTi (2e) [O][Ti]([O])([O])([O])([O])[O]\nO (2e) [Ti]O[Sr]\nO (4g) O1[Ti]2[Sr][Ti]1[Sr]2", "cif_p1": "data_Sr3Ti2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 10.63\n_cell_angle_alpha 100.68\n_cell_angle_beta 100.68\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3Ti2O7\n_chemical_formula_sum 'Sr3 Ti2 O7'\n_cell_volume 159.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr9 1 0.32 0.32 0.63 1.0\n Sr Sr10 1 0.5 0.5 0.0 1.0\n Sr Sr11 1 0.68 0.68 0.37 1.0\n Ti Ti7 1 0.1 0.1 0.2 1.0\n Ti Ti8 1 0.9 0.9 0.8 1.0\n O O0 1 0.9 0.4 0.81 1.0\n O O1 1 0.81 0.81 0.61 1.0\n O O2 1 0.0 0.0 0.0 1.0\n O O3 1 0.6 0.1 0.19 1.0\n O O4 1 0.1 0.6 0.19 1.0\n O O5 1 0.4 0.9 0.81 1.0\n O O6 1 0.19 0.19 0.39 1.0\n", "composition": "O7Sr3Ti2", "crystal_llm_rep": "3.9 3.9 10.6\n100 100 89\nSr\n0.32 0.32 0.63\nSr\n0.50 0.50 0.00\nSr\n0.68 0.68 0.37\nTi\n0.10 0.10 0.20\nTi\n0.90 0.90 0.80\nO\n0.90 0.40 0.81\nO\n0.81 0.81 0.61\nO\n0.00 0.00 0.00\nO\n0.60 0.10 0.19\nO\n0.10 0.60 0.19\nO\n0.40 0.90 0.81\nO\n0.19 0.19 0.39", "composition_energy": 1.1590000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05442", "zmatrix": "Cs\nCs 1 9.0\nH 1 3.8 2 6\nH 3 2.6 2 44 1 0\nO 3 1.0 1 30 4 180\nO 4 1.0 3 79 2 0", "atoms_params": {}, "local_env": "Cmc2_1\nCs (2a) [H].[H].[O][Cs].[O].[O].[OH].[OH]\nH (2a) [OH]\nO (2a) [OH]", "cif_p1": "data_CsHO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.45\n_cell_length_b 6.45\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 40.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHO\n_chemical_formula_sum 'Cs2 H2 O2'\n_cell_volume 123.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.14 0.14 0.26 1.0\n Cs Cs1 1 0.86 0.86 0.76 1.0\n H H2 1 0.45 0.45 0.38 1.0\n H H3 1 0.55 0.55 0.88 1.0\n O O4 1 0.39 0.39 0.25 1.0\n O O5 1 0.61 0.61 0.75 1.0\n", "composition": "Cs2H2O2", "crystal_llm_rep": "6.4 6.4 4.5\n90 90 40\nCs\n0.14 0.14 0.26\nCs\n0.86 0.86 0.76\nH\n0.45 0.45 0.38\nH\n0.55 0.55 0.88\nO\n0.39 0.39 0.25\nO\n0.61 0.61 0.75", "composition_energy": 0.298, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05447", "zmatrix": "Zr\nZr 1 5.4\nFe 2 2.9 1 83\nFe 2 2.9 1 28 3 93\nFe 2 2.9 4 85 3 86\nFe 1 3.0 4 73 3 0\nFe 1 3.0 6 120 4 180\nFe 4 2.4 1 63 2 -129\nFe 6 2.5 4 45 1 -85\nFe 7 2.5 1 63 9 -11\nFe 8 2.5 1 63 10 -11\nFe 9 2.6 6 61 3 -48\nFe 8 2.7 4 65 2 15\nFe 5 2.7 2 76 3 -89\nP 3 2.2 6 31 4 0\nP 4 2.2 5 27 13 42\nP 5 2.2 3 27 14 42\nP 10 2.2 6 27 9 -49\nP 11 2.2 7 27 10 -49\nP 9 2.2 8 27 11 -49\nP 6 2.1 12 61 15 119", "atoms_params": {}, "local_env": "P-6\nP (1a) [Fe]1234P567[Fe]891[Fe]125[Fe]236[Fe@]35[Fe@]91[Fe@@]15[Fe]478[Fe@@]231\nZr (1c) [Fe]1234[Fe]567P893[Fe]32[Fe]2%10%11[Fe]%121P145[Fe]46[Fe]56%13[Fe]78P786[Zr]6%1491P12%12[Fe]29%11P3%106[Fe]79[Fe]3%138P45%14[Fe]123\nZr (1f) [Fe]12[Fe@]34[P@@]51[Fe]1[Fe@]67[Fe]8[P@]94[Fe]3[P@]34[Zr]%10%1159[P@@]52[Fe]([Fe@@]35[Fe]4[P@]78%11)[P@]16%10\nP (3j) [Fe@]123[Fe]456[Fe@]72[Zr]283[Fe@]31[Fe]194P4%105[Fe]561[Zr]2394[Fe]78%105\nFe (3j) [Fe]12P345[Fe@]61P178[Fe@@]94[Fe@]43[Fe]3%1051[P@]12[Fe@@]67[Fe]231[P@@]4%10[Fe@@]892\nFe (3j) [Fe]12P345[Zr]671[Zr]183[Fe@]34[Fe]49%105[P@]52[Fe@@]27P614[Fe@]18[Fe]952[P@@]3%101\nP (3k) [Fe@]123[Fe@@]45[Zr@@]61[Fe@@]14[Fe]475[Fe@@]52P284[Zr@@]43[Fe]612[Fe]7584\nFe (3k) [Fe]12[Fe@]34P562[Fe]2789[P@@]%101[Fe@@]1%11P%1242[Fe]243[Fe@]36[Fe]5[P@]59[Fe]7%101[Fe@]15P823[Fe]%11%1241\nFe (3k) [Fe]1P234[Fe][P@@]56[Fe]7894[P@@]41[Fe@@]15[Fe]574[Zr]2P285[Zr]3[Fe]6912", "cif_p1": "data_Zr2Fe12P7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.84\n_cell_length_b 8.84\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2Fe12P7\n_chemical_formula_sum 'Zr2 Fe12 P7'\n_cell_volume 243.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr12 1 0.33 0.67 0.0 1.0\n Zr Zr13 1 0.67 0.33 0.5 1.0\n Fe Fe0 1 0.43 0.06 0.0 1.0\n Fe Fe1 1 0.63 0.57 0.0 1.0\n Fe Fe2 1 0.94 0.37 0.0 1.0\n Fe Fe3 1 0.16 0.28 0.0 1.0\n Fe Fe4 1 0.12 0.84 0.0 1.0\n Fe Fe5 1 0.72 0.88 0.0 1.0\n Fe Fe6 1 0.38 0.44 0.5 1.0\n Fe Fe7 1 0.05 0.62 0.5 1.0\n Fe Fe8 1 0.56 0.95 0.5 1.0\n Fe Fe9 1 0.22 0.1 0.5 1.0\n Fe Fe10 1 0.88 0.78 0.5 1.0\n Fe Fe11 1 0.9 0.12 0.5 1.0\n P P14 1 0.41 0.3 0.0 1.0\n P P15 1 0.89 0.59 0.0 1.0\n P P16 1 0.7 0.11 0.0 1.0\n P P17 1 0.11 0.4 0.5 1.0\n P P18 1 0.29 0.89 0.5 1.0\n P P19 1 0.6 0.71 0.5 1.0\n P P20 1 0.0 0.0 0.0 1.0\n", "composition": "Fe12P7Zr2", "crystal_llm_rep": "8.8 8.8 3.6\n90 90 119\nZr\n0.33 0.67 0.00\nZr\n0.67 0.33 0.50\nFe\n0.43 0.06 0.00\nFe\n0.63 0.57 0.00\nFe\n0.94 0.37 0.00\nFe\n0.16 0.28 0.00\nFe\n0.12 0.84 0.00\nFe\n0.72 0.88 0.00\nFe\n0.38 0.44 0.50\nFe\n0.05 0.62 0.50\nFe\n0.56 0.95 0.50\nFe\n0.22 0.10 0.50\nFe\n0.88 0.78 0.50\nFe\n0.90 0.12 0.50\nP\n0.41 0.30 0.00\nP\n0.89 0.59 0.00\nP\n0.70 0.11 0.00\nP\n0.11 0.40 0.50\nP\n0.29 0.89 0.50\nP\n0.60 0.71 0.50\nP\n0.00 0.00 0.00", "composition_energy": 2.4290000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05456", "zmatrix": "Ti\nTi 1 3.4\nTi 2 5.4 1 124\nTi 2 3.4 1 61 3 13\nTi 2 5.0 1 78 4 -83\nTi 1 5.0 2 78 5 85\nTi 4 3.4 5 37 2 157\nTi 2 3.4 5 43 6 -6\nTi 8 2.7 5 66 1 55\nTi 7 2.7 2 37 3 36\nSn 9 2.8 8 61 1 -62\nSn 10 2.8 8 35 2 90\nSn 2 2.8 10 54 3 16\nSn 7 2.8 10 61 4 62\nSn 4 2.8 1 52 7 -24\nSn 2 2.8 8 54 6 -16", "atoms_params": {}, "local_env": "P6_3/mcm\nTi (4d) [Ti@]123[Sn@@]45[Ti@]67[Ti]89%105[Sn@]51[Ti]1%1148[Ti]48%12%13[Sn@]%142[Ti@]34[Sn@]1%12[Ti@]16[Sn@]7%10[Ti@@]95[Ti@@]8%14[Sn@@]%11%131\nTi (6g) [Sn][Ti]1234[Sn]5[Ti@@]67[Sn@]82[Ti@@]29[Sn]1[Ti]142[Sn@]23[Ti@@]56[Ti@]12[Ti@@]789\nSn (6g) [Ti]12345[Ti]6789[Sn@@]%102[Ti]2%1147[Ti]475[Sn@]51[Ti]1%1236[Sn@]38[Ti]692[Ti]2%10%117[Ti]451[Ti]%12362", "cif_p1": "data_Ti5Sn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.08\n_cell_length_b 8.08\n_cell_length_c 5.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti5Sn3\n_chemical_formula_sum 'Ti10 Sn6'\n_cell_volume 307.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.24 0.0 0.25 1.0\n Ti Ti1 1 0.24 0.24 0.75 1.0\n Ti Ti2 1 0.0 0.76 0.75 1.0\n Ti Ti3 1 0.0 0.24 0.25 1.0\n Ti Ti4 1 0.76 0.76 0.25 1.0\n Ti Ti5 1 0.76 0.0 0.75 1.0\n Ti Ti6 1 0.33 0.67 0.0 1.0\n Ti Ti7 1 0.67 0.33 0.5 1.0\n Ti Ti8 1 0.67 0.33 0.0 1.0\n Ti Ti9 1 0.33 0.67 0.5 1.0\n Sn Sn10 1 0.61 0.0 0.25 1.0\n Sn Sn11 1 0.61 0.61 0.75 1.0\n Sn Sn12 1 0.0 0.39 0.75 1.0\n Sn Sn13 1 0.0 0.61 0.25 1.0\n Sn Sn14 1 0.39 0.39 0.25 1.0\n Sn Sn15 1 0.39 0.0 0.75 1.0\n", "composition": "Sn6Ti10", "crystal_llm_rep": "8.1 8.1 5.4\n90 90 119\nTi\n0.24 0.00 0.25\nTi\n0.24 0.24 0.75\nTi\n0.00 0.76 0.75\nTi\n0.00 0.24 0.25\nTi\n0.76 0.76 0.25\nTi\n0.76 0.00 0.75\nTi\n0.33 0.67 0.00\nTi\n0.67 0.33 0.50\nTi\n0.67 0.33 0.00\nTi\n0.33 0.67 0.50\nSn\n0.61 0.00 0.25\nSn\n0.61 0.61 0.75\nSn\n0.00 0.39 0.75\nSn\n0.00 0.61 0.25\nSn\n0.39 0.39 0.25\nSn\n0.39 0.00 0.75", "composition_energy": 3.572, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05457", "zmatrix": "Li\nLi 1 2.7\nLi 2 5.6 1 82\nLi 3 4.6 1 63 2 -97\nV 4 2.9 3 48 1 -126\nV 4 2.9 5 71 1 0\nV 6 2.8 3 53 2 38\nV 5 2.8 3 53 7 68\nV 2 2.9 7 54 1 69\nV 8 2.9 3 72 5 -78\nV 5 2.9 4 72 8 -78\nV 1 2.9 6 54 2 69\nN 8 1.9 11 26 5 -65\nN 7 1.9 12 26 6 65\nN 6 1.9 9 26 7 65\nN 5 1.9 10 26 8 -65\nN 12 1.8 1 46 2 -48\nN 9 1.8 2 46 1 -48\nN 7 1.9 9 46 2 45\nN 8 1.9 10 46 16 -180\nN 5 1.9 11 46 13 -180\nN 6 1.9 12 46 1 45\nN 7 1.8 8 25 3 61\nN 6 1.8 5 25 4 61", "atoms_params": {}, "local_env": "Cmcm\nN (4c) [Li][N]([V])([V])[Li].[Li]\nLi (4c) [Li][N].[N].[N].[N].[N]\nV (8g) [N][V]([N])([N])([N])[N]\nN (8g) [V][N]([V])([V])[V].[Li]", "cif_p1": "data_LiV2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 10.07\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiV2N3\n_chemical_formula_sum 'Li4 V8 N12'\n_cell_volume 246.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.35 0.0 0.25 1.0\n Li Li1 1 0.65 0.0 0.75 1.0\n Li Li2 1 0.85 0.5 0.25 1.0\n Li Li3 1 0.15 0.5 0.75 1.0\n V V4 1 0.34 0.67 0.25 1.0\n V V5 1 0.34 0.33 0.25 1.0\n V V6 1 0.66 0.33 0.75 1.0\n V V7 1 0.66 0.67 0.75 1.0\n V V8 1 0.84 0.17 0.25 1.0\n V V9 1 0.84 0.83 0.25 1.0\n V V10 1 0.16 0.83 0.75 1.0\n V V11 1 0.16 0.17 0.75 1.0\n N N12 1 0.34 0.68 0.75 1.0\n N N13 1 0.34 0.32 0.75 1.0\n N N14 1 0.66 0.32 0.25 1.0\n N N15 1 0.66 0.68 0.25 1.0\n N N16 1 0.29 0.0 0.75 1.0\n N N17 1 0.71 0.0 0.25 1.0\n N N18 1 0.84 0.18 0.75 1.0\n N N19 1 0.84 0.82 0.75 1.0\n N N20 1 0.16 0.82 0.25 1.0\n N N21 1 0.16 0.18 0.25 1.0\n N N22 1 0.79 0.5 0.75 1.0\n N N23 1 0.21 0.5 0.25 1.0\n", "composition": "Li4N12V8", "crystal_llm_rep": "6.0 10.1 4.1\n90 90 90\nLi\n0.35 0.00 0.25\nLi\n0.65 0.00 0.75\nLi\n0.85 0.50 0.25\nLi\n0.15 0.50 0.75\nV\n0.34 0.67 0.25\nV\n0.34 0.33 0.25\nV\n0.66 0.33 0.75\nV\n0.66 0.67 0.75\nV\n0.84 0.17 0.25\nV\n0.84 0.83 0.25\nV\n0.16 0.83 0.75\nV\n0.16 0.17 0.75\nN\n0.34 0.68 0.75\nN\n0.34 0.32 0.75\nN\n0.66 0.32 0.25\nN\n0.66 0.68 0.25\nN\n0.29 0.00 0.75\nN\n0.71 0.00 0.25\nN\n0.84 0.18 0.75\nN\n0.84 0.82 0.75\nN\n0.16 0.82 0.25\nN\n0.16 0.18 0.25\nN\n0.79 0.50 0.75\nN\n0.21 0.50 0.25", "composition_energy": 1.0559999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05462", "zmatrix": "Ti\nTi 1 5.8\nTi 2 5.6 1 180\nNi 1 2.9 2 0 3 90\nS 4 2.4 2 54 1 -59\nS 4 2.4 2 54 5 -120\nS 4 2.4 2 54 5 120\nS 4 2.4 1 54 7 -60\nS 4 2.4 1 54 8 -120\nS 4 2.4 1 54 8 120", "atoms_params": {}, "local_env": "R-3\nTi (1a) [S][Ti]([S])([S])([S])([S])[S]\nNi (1b) [S][Ni]([S])([S])([S])([S])[S]\nTi (2c) [S][Ti]([S])([S])([S])([S])[S]\nS (6f) [Ni]1[Ti@]23[S@]41[Ti]2[Ti]34", "cif_p1": "data_Ti3NiS6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.61\n_cell_length_b 6.61\n_cell_length_c 6.61\n_cell_angle_alpha 52.7\n_cell_angle_beta 52.7\n_cell_angle_gamma 52.7\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3NiS6\n_chemical_formula_sum 'Ti3 Ni1 S6'\n_cell_volume 169.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.67 0.67 0.67 1.0\n Ti Ti7 1 0.33 0.33 0.33 1.0\n Ti Ti8 1 0.0 0.0 0.0 1.0\n Ni Ni9 1 0.5 0.5 0.5 1.0\n S S0 1 0.09 0.75 0.42 1.0\n S S1 1 0.75 0.42 0.09 1.0\n S S2 1 0.42 0.09 0.75 1.0\n S S3 1 0.91 0.25 0.58 1.0\n S S4 1 0.58 0.91 0.25 1.0\n S S5 1 0.25 0.58 0.91 1.0\n", "composition": "NiS6Ti3", "crystal_llm_rep": "6.6 6.6 6.6\n52 52 52\nTi\n0.67 0.67 0.67\nTi\n0.33 0.33 0.33\nTi\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nS\n0.09 0.75 0.42\nS\n0.75 0.42 0.09\nS\n0.42 0.09 0.75\nS\n0.91 0.25 0.58\nS\n0.58 0.91 0.25\nS\n0.25 0.58 0.91", "composition_energy": 1.7100000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05465", "zmatrix": "Ni\nNi 1 2.6\nSb 1 2.6 2 61\nSb 2 2.6 3 82 1 130", "atoms_params": {}, "local_env": "P6_3/mmc\nNi (2a) [Sb][Ni]12[Sb][Ni]342([Sb]1)[Sb][Ni]4([Sb]3)[Sb]\nSb (2c) [Ni][Ni][Sb]([Ni][Ni])[Ni][Ni]", "cif_p1": "data_NiSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSb\n_chemical_formula_sum 'Ni2 Sb2'\n_cell_volume 69.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.25 1.0\n Sb Sb3 1 0.67 0.33 0.75 1.0\n", "composition": "Ni2Sb2", "crystal_llm_rep": "4.0 4.0 5.1\n90 90 119\nNi\n0.00 0.00 0.00\nNi\n0.00 0.00 0.50\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", "composition_energy": 0.9279999999999999, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-05469", "zmatrix": "Te\nTe 1 3.5\nPt 2 2.7 1 95", "atoms_params": {}, "local_env": "P-3m1\nPt (1a) [Te][Pt]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Pt][Te][Pt].[Te].[Te].[Te].[Pt]", "cif_p1": "data_Te2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Pt\n_chemical_formula_sum 'Te2 Pt1'\n_cell_volume 77.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.67 0.33 0.75 1.0\n Te Te1 1 0.33 0.67 0.25 1.0\n Pt Pt2 1 0.0 0.0 0.0 1.0\n", "composition": "PtTe2", "crystal_llm_rep": "4.1 4.1 5.3\n90 90 120\nTe\n0.67 0.33 0.75\nTe\n0.33 0.67 0.25\nPt\n0.00 0.00 0.00", "composition_energy": 0.876, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05471", "zmatrix": "Ca\nCa 1 3.9\nCa 1 6.7 2 76\nCa 2 3.7 3 21 1 -134\nCa 1 3.7 3 24 4 121\nCa 4 3.7 3 64 5 180\nFe 4 3.0 5 54 1 51\nFe 6 3.2 3 55 4 -93\nFe 1 3.2 4 37 2 90\nFe 6 3.0 3 54 8 -96\nO 5 2.3 3 39 8 57\nO 6 2.3 4 39 7 -75\nO 8 2.0 4 11 3 114\nO 7 2.0 3 11 4 -62\nO 8 1.9 6 46 13 112\nO 9 1.9 7 10 5 -2\nO 8 1.9 10 10 3 2\nO 9 1.9 4 46 2 59\nO 3 2.5 11 71 17 -75\nO 7 2.0 2 42 4 61\nO 7 2.0 1 44 16 141\nO 9 2.0 2 44 1 51\nO 7 2.0 20 89 21 -89\nO 8 2.0 19 36 17 -178", "atoms_params": {}, "local_env": "Cmc2_1\nO (2a) [Fe]1O[Fe][Ca]1.[Ca]\nCa (2a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O]\nO (4b) [Ca]O[Fe]([Ca])[Ca]\nO (4b) [Ca][Fe]12O[Fe]([Ca]1)[Ca]2\nO (4b) [Ca][Fe]12O[Fe]([Ca]1)[Ca]2\nCa (4b) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nFe (4b) [O][Fe]([O])([O])([O])([O])[O]", "cif_p1": "data_Ca3Fe2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.41\n_cell_length_c 10.1\n_cell_angle_alpha 105.52\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3Fe2O7\n_chemical_formula_sum 'Ca6 Fe4 O14'\n_cell_volume 285.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.71 0.76 0.0 1.0\n Ca Ca1 1 0.21 0.24 0.0 1.0\n Ca Ca2 1 0.78 0.57 0.63 1.0\n Ca Ca3 1 0.28 0.43 0.37 1.0\n Ca Ca4 1 0.78 0.95 0.37 1.0\n Ca Ca5 1 0.28 0.05 0.63 1.0\n Fe Fe6 1 0.75 0.35 0.2 1.0\n Fe Fe7 1 0.25 0.65 0.8 1.0\n Fe Fe8 1 0.25 0.85 0.2 1.0\n Fe Fe9 1 0.75 0.15 0.8 1.0\n O O10 1 0.74 1.0 0.6 1.0\n O O11 1 0.24 0.0 0.4 1.0\n O O12 1 0.24 0.61 0.6 1.0\n O O13 1 0.74 0.39 0.4 1.0\n O O14 1 0.03 0.35 0.78 1.0\n O O15 1 0.53 0.65 0.22 1.0\n O O16 1 0.53 0.42 0.78 1.0\n O O17 1 0.03 0.58 0.22 1.0\n O O18 1 0.96 0.88 0.83 1.0\n O O19 1 0.46 0.12 0.17 1.0\n O O20 1 0.76 0.32 0.0 1.0\n O O21 1 0.26 0.68 0.0 1.0\n O O22 1 0.96 0.05 0.17 1.0\n O O23 1 0.46 0.95 0.83 1.0\n", "composition": "Ca6Fe4O14", "crystal_llm_rep": "5.4 5.4 10.1\n105 90 90\nCa\n0.71 0.76 0.00\nCa\n0.21 0.24 0.00\nCa\n0.78 0.57 0.63\nCa\n0.28 0.43 0.37\nCa\n0.78 0.95 0.37\nCa\n0.28 0.05 0.63\nFe\n0.75 0.35 0.20\nFe\n0.25 0.65 0.80\nFe\n0.25 0.85 0.20\nFe\n0.75 0.15 0.80\nO\n0.74 1.00 0.60\nO\n0.24 0.00 0.40\nO\n0.24 0.61 0.60\nO\n0.74 0.39 0.40\nO\n0.03 0.35 0.78\nO\n0.53 0.65 0.22\nO\n0.53 0.42 0.78\nO\n0.03 0.58 0.22\nO\n0.96 0.88 0.83\nO\n0.46 0.12 0.17\nO\n0.76 0.32 0.00\nO\n0.26 0.68 0.00\nO\n0.96 0.05 0.17\nO\n0.46 0.95 0.83", "composition_energy": 2.3200000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05479", "zmatrix": "Li\nLi 1 8.1\nAu 1 4.2 2 57\nAu 2 4.2 1 57 3 180\nI 2 3.0 4 90 3 59\nI 3 2.7 1 45 5 -12\nI 3 5.8 1 88 6 -168\nI 3 2.7 7 48 6 180\nI 2 3.1 5 103 3 33\nI 3 2.7 8 89 6 134\nI 7 4.8 3 63 1 67\nI 3 2.7 1 46 6 -160", "atoms_params": {}, "local_env": "P2_1/c\nAu (2a) I[Au](I)(I)I\nLi (2d) [Li]I.[I].[I].[I].[I].[I]\nI (4e) I[Au].[Li].[Au]\nI (4e) I[Au].[Li].[Li]", "cif_p1": "data_LiAuI4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 7.21\n_cell_length_c 13.5\n_cell_angle_alpha 91.98\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAuI4\n_chemical_formula_sum 'Li2 Au2 I8'\n_cell_volume 434.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Au Au10 1 0.5 0.5 0.5 1.0\n Au Au11 1 0.0 0.0 0.0 1.0\n I I2 1 0.99 0.31 0.11 1.0\n I I3 1 0.49 0.19 0.39 1.0\n I I4 1 0.01 0.69 0.89 1.0\n I I5 1 0.51 0.81 0.61 1.0\n I I6 1 0.33 0.83 0.14 1.0\n I I7 1 0.83 0.67 0.36 1.0\n I I8 1 0.67 0.17 0.86 1.0\n I I9 1 0.17 0.33 0.64 1.0\n", "composition": "Au2I8Li2", "crystal_llm_rep": "4.5 7.2 13.5\n91 90 90\nLi\n0.00 0.00 0.50\nLi\n0.50 0.50 0.00\nAu\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nI\n0.99 0.31 0.11\nI\n0.49 0.19 0.39\nI\n0.01 0.69 0.89\nI\n0.51 0.81 0.61\nI\n0.33 0.83 0.14\nI\n0.83 0.67 0.36\nI\n0.67 0.17 0.86\nI\n0.17 0.33 0.64", "composition_energy": 2.84, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-05485", "zmatrix": "Ba\nBa 1 4.7\nBa 1 7.9 2 73\nBa 3 4.7 1 73 2 180\nBa 3 4.4 2 26 1 69\nBa 4 4.4 3 63 5 70\nBa 1 4.4 4 26 3 -69\nBa 2 4.4 1 63 7 -70\nSi 4 3.6 6 54 7 52\nSi 3 3.6 5 54 6 51\nSi 2 3.6 8 54 5 -52\nSi 1 3.6 7 54 8 -51\nSi 9 2.5 7 47 5 -43\nSi 1 3.4 8 46 2 -65\nSi 11 2.5 5 47 7 43\nSi 3 3.4 6 46 4 65\nSi 13 2.4 9 60 5 35\nSi 10 2.4 3 66 5 70\nSi 15 2.4 11 60 1 -3\nSi 12 2.4 7 66 1 136\nSi 19 2.4 15 60 11 -70\nSi 20 2.4 12 60 1 -24\nSi 17 2.4 13 60 9 -70\nSi 18 2.4 10 60 5 -75", "atoms_params": {}, "local_env": "Pnma\nSi (4c) [Si]12[Si]3[Si]1[Si]23\nSi (4c) [Si]12[Si]3[Si]1[Si]23\nBa (4c) [Si]1[Si][Si]1.[Ba][Si]1[Si][Si]1.[Si][Si].[Si][Si].[Si]\nBa (4c) [Si][Si][Ba].[Si][Si].[Si][Si].[Si].[Si].[Si]\nSi (8d) [Si]12[Si]3[Si]1[Si]23", "cif_p1": "data_BaSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.78\n_cell_length_b 9.01\n_cell_length_c 11.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSi2\n_chemical_formula_sum 'Ba8 Si16'\n_cell_volume 708.48\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.75 0.48 0.19 1.0\n Ba Ba1 1 0.75 0.98 0.31 1.0\n Ba Ba2 1 0.25 0.52 0.81 1.0\n Ba Ba3 1 0.25 0.02 0.69 1.0\n Ba Ba4 1 0.75 0.66 0.59 1.0\n Ba Ba5 1 0.75 0.16 0.91 1.0\n Ba Ba6 1 0.25 0.34 0.41 1.0\n Ba Ba7 1 0.25 0.84 0.09 1.0\n Si Si8 1 0.75 0.08 0.59 1.0\n Si Si9 1 0.75 0.58 0.91 1.0\n Si Si10 1 0.25 0.92 0.41 1.0\n Si Si11 1 0.25 0.42 0.09 1.0\n Si Si12 1 0.75 0.3 0.47 1.0\n Si Si13 1 0.75 0.8 0.03 1.0\n Si Si14 1 0.25 0.7 0.53 1.0\n Si Si15 1 0.25 0.2 0.97 1.0\n Si Si16 1 0.93 0.31 0.65 1.0\n Si Si17 1 0.57 0.81 0.85 1.0\n Si Si18 1 0.43 0.69 0.35 1.0\n Si Si19 1 0.07 0.19 0.15 1.0\n Si Si20 1 0.07 0.69 0.35 1.0\n Si Si21 1 0.43 0.19 0.15 1.0\n Si Si22 1 0.57 0.31 0.65 1.0\n Si Si23 1 0.93 0.81 0.85 1.0\n", "composition": "Ba8Si16", "crystal_llm_rep": "6.8 9.0 11.6\n90 90 90\nBa\n0.75 0.48 0.19\nBa\n0.75 0.98 0.31\nBa\n0.25 0.52 0.81\nBa\n0.25 0.02 0.69\nBa\n0.75 0.66 0.59\nBa\n0.75 0.16 0.91\nBa\n0.25 0.34 0.41\nBa\n0.25 0.84 0.09\nSi\n0.75 0.08 0.59\nSi\n0.75 0.58 0.91\nSi\n0.25 0.92 0.41\nSi\n0.25 0.42 0.09\nSi\n0.75 0.30 0.47\nSi\n0.75 0.80 0.03\nSi\n0.25 0.70 0.53\nSi\n0.25 0.20 0.97\nSi\n0.93 0.31 0.65\nSi\n0.57 0.81 0.85\nSi\n0.43 0.69 0.35\nSi\n0.07 0.19 0.15\nSi\n0.07 0.69 0.35\nSi\n0.43 0.19 0.15\nSi\n0.57 0.31 0.65\nSi\n0.93 0.81 0.85", "composition_energy": 5.078058252427182, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05487", "zmatrix": "Ca\nMg 1 6.2\nC 2 3.1 1 178\nC 2 3.1 1 2 3 -180\nO 3 1.3 2 34 4 -164\nO 2 2.1 5 89 3 80\nO 2 2.1 5 89 6 89\nO 4 1.3 2 34 7 -168\nO 2 2.1 8 89 7 -91\nO 2 2.1 8 89 9 -89", "atoms_params": {}, "local_env": "R-3\nCa (1a) [O][Ca][O].[O].[O].[O].[O]\nMg (1b) [O][Mg][O].[O].[O].[O].[O]\nC (2c) [O]C(=O)[O]\nO (6f) [C]=O", "cif_p1": "data_CaMg(CO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 6.09\n_cell_angle_alpha 66.4\n_cell_angle_beta 66.4\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMg(CO3)2\n_chemical_formula_sum 'Ca1 Mg1 C2 O6'\n_cell_volume 110.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n C C2 1 0.76 0.76 0.73 1.0\n C C3 1 0.24 0.24 0.27 1.0\n O O4 1 0.51 0.72 0.73 1.0\n O O5 1 0.72 0.04 0.73 1.0\n O O6 1 0.04 0.51 0.73 1.0\n O O7 1 0.49 0.28 0.27 1.0\n O O8 1 0.28 0.96 0.27 1.0\n O O9 1 0.96 0.49 0.27 1.0\n", "composition": "C2CaMgO6", "crystal_llm_rep": "4.9 4.9 6.1\n66 66 60\nCa\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nC\n0.76 0.76 0.73\nC\n0.24 0.24 0.27\nO\n0.51 0.72 0.73\nO\n0.72 0.04 0.73\nO\n0.04 0.51 0.73\nO\n0.49 0.28 0.27\nO\n0.28 0.96 0.27\nO\n0.96 0.49 0.27", "composition_energy": 0.9190000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05488", "zmatrix": "Sb\nSb 1 9.8\nSb 1 3.7 2 19\nSb 2 3.7 3 39 1 158\nSb 2 3.4 4 71 3 133\nSb 1 3.4 3 71 4 -5\nSb 4 3.4 5 58 2 -91\nSb 3 3.4 6 58 1 91\nO 3 2.1 1 26 6 148\nO 2 2.1 4 26 5 -32\nO 5 2.1 7 26 10 -180\nO 6 2.1 8 26 3 -32\nO 6 2.0 12 99 1 -77\nO 5 2.0 2 33 10 -154\nO 8 2.0 7 27 12 68\nO 7 2.0 4 33 10 -154\nO 2 2.0 14 93 10 -99\nO 1 2.0 6 33 12 154\nO 4 2.0 3 27 16 -139\nO 3 2.0 8 33 12 154", "atoms_params": {}, "local_env": "Pccn\nO (4c) [Sb]1O[Sb]O[Sb]O[Sb]O1.[O]\nSb (8e) [O][Sb]([O])[O].[O].[O]\nO (8e) [O][Sb]O[Sb].[O][Sb]", "cif_p1": "data_Sb2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.19\n_cell_length_b 5.52\n_cell_length_c 12.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2O3\n_chemical_formula_sum 'Sb8 O12'\n_cell_volume 361.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb12 1 0.95 0.82 0.87 1.0\n Sb Sb13 1 0.45 0.68 0.13 1.0\n Sb Sb14 1 0.55 0.82 0.63 1.0\n Sb Sb15 1 0.05 0.68 0.37 1.0\n Sb Sb16 1 0.05 0.18 0.13 1.0\n Sb Sb17 1 0.55 0.32 0.87 1.0\n Sb Sb18 1 0.45 0.18 0.37 1.0\n Sb Sb19 1 0.95 0.32 0.63 1.0\n O O0 1 0.75 0.98 0.75 1.0\n O O1 1 0.25 0.52 0.25 1.0\n O O2 1 0.25 0.02 0.25 1.0\n O O3 1 0.75 0.48 0.75 1.0\n O O4 1 0.85 0.15 0.94 1.0\n O O5 1 0.35 0.35 0.06 1.0\n O O6 1 0.65 0.15 0.56 1.0\n O O7 1 0.15 0.35 0.44 1.0\n O O8 1 0.15 0.85 0.06 1.0\n O O9 1 0.65 0.65 0.94 1.0\n O O10 1 0.35 0.85 0.44 1.0\n O O11 1 0.85 0.65 0.56 1.0\n", "composition": "O12Sb8", "crystal_llm_rep": "5.2 5.5 12.6\n90 90 90\nSb\n0.95 0.82 0.87\nSb\n0.45 0.68 0.13\nSb\n0.55 0.82 0.63\nSb\n0.05 0.68 0.37\nSb\n0.05 0.18 0.13\nSb\n0.55 0.32 0.87\nSb\n0.45 0.18 0.37\nSb\n0.95 0.32 0.63\nO\n0.75 0.98 0.75\nO\n0.25 0.52 0.25\nO\n0.25 0.02 0.25\nO\n0.75 0.48 0.75\nO\n0.85 0.15 0.94\nO\n0.35 0.35 0.06\nO\n0.65 0.15 0.56\nO\n0.15 0.35 0.44\nO\n0.15 0.85 0.06\nO\n0.65 0.65 0.94\nO\n0.35 0.85 0.44\nO\n0.85 0.65 0.56", "composition_energy": 4.311999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05491", "zmatrix": "Sr\nSr 1 6.2\nIn 1 3.6 2 68\nIn 2 3.7 3 53 1 143\nIn 1 3.4 2 29 3 -138\nIn 5 3.1 2 65 1 125\nIn 3 3.1 4 43 5 -28\nIn 6 3.4 5 64 1 -17\nIn 4 3.2 3 47 7 -101\nIn 9 3.2 3 58 4 70\nPt 9 2.7 5 28 3 45\nPt 8 2.7 7 28 6 -45", "atoms_params": {}, "local_env": "Cmcm\nIn (2b) [Sr]1[In][Sr][In]([In][In]1)[In]1[In]2[Sr][In][Sr][In]1[In]2\nPt (2c) [In][In][Pt]12([In])([In][In]1)[In]1[Sr][In]2[Sr]1\nIn (2c) [Sr]1[In][In]2[In]([In]1)[Pt]132[In]2[In][In]3[In]1[In]2\nSr (2c) [Sr][In]1[In]2[In][In][In][Pt@@]34[In]5[Pt@]1([In][In]1[In]2[In]([In]1)[In]4)[In]35\nIn (4f) [Sr][Pt]12([Sr])[In]3[Sr][In]1[Pt@]14[In]2[Pt@@]3([In][In][In]4)[In]1", "cif_p1": "data_SrIn4Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 7.62\n_cell_length_c 8.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.92\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrIn4Pt\n_chemical_formula_sum 'Sr2 In8 Pt2'\n_cell_volume 304.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.87 0.25 0.75 1.0\n Sr Sr1 1 0.13 0.75 0.25 1.0\n In In2 1 0.68 0.05 0.37 1.0\n In In3 1 0.5 0.5 0.0 1.0\n In In4 1 0.32 0.55 0.63 1.0\n In In5 1 0.32 0.95 0.63 1.0\n In In6 1 0.68 0.45 0.37 1.0\n In In7 1 0.93 0.75 0.87 1.0\n In In8 1 0.07 0.25 0.13 1.0\n In In9 1 0.5 0.0 0.0 1.0\n Pt Pt10 1 0.22 0.25 0.45 1.0\n Pt Pt11 1 0.78 0.75 0.55 1.0\n", "composition": "In8Pt2Sr2", "crystal_llm_rep": "4.6 7.6 9.0\n90 104 90\nSr\n0.87 0.25 0.75\nSr\n0.13 0.75 0.25\nIn\n0.68 0.05 0.37\nIn\n0.50 0.50 0.00\nIn\n0.32 0.55 0.63\nIn\n0.32 0.95 0.63\nIn\n0.68 0.45 0.37\nIn\n0.93 0.75 0.87\nIn\n0.07 0.25 0.13\nIn\n0.50 0.00 0.00\nPt\n0.22 0.25 0.45\nPt\n0.78 0.75 0.55", "composition_energy": 5.422000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05493", "zmatrix": "Ca\nCa 1 9.0\nCa 2 3.4 1 83\nCa 1 3.4 2 83 3 180\nCa 2 3.4 3 66 1 38\nCa 1 3.4 4 66 5 -54\nCa 2 3.3 5 59 6 5\nCa 1 3.3 6 59 5 -5\nZr 8 3.2 5 59 7 70\nZr 7 3.2 6 59 8 -70\nN 9 2.1 5 51 8 -61\nN 10 2.1 6 51 7 61\nN 9 2.1 11 114 3 83\nN 10 2.1 12 114 4 -83\nN 9 2.1 2 4 7 130\nN 10 2.1 1 4 8 -130\nN 10 2.1 5 6 7 -122\nN 9 2.1 6 6 8 122", "atoms_params": {}, "local_env": "P-1\nN (2i) [Ca][Ca][N]([Zr][Ca])([Ca])[Ca]\nN (2i) [Ca][N]1([Ca][Ca]1)[Zr]1[Ca][Ca]1\nN (2i) [Ca][N]1([Zr])[Ca][Ca]1\nN (2i) [Ca][Zr][N]([Ca])([Ca])[Ca].[Ca]\nCa (2i) [N][Ca][N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N].[N]\nCa (2i) [N][Ca][N].[N].[N].[N]\nZr (2i) [N][Zr]([N])([N])[N]", "cif_p1": "data_Ca4ZrN4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 6.16\n_cell_length_c 9.34\n_cell_angle_alpha 84.43\n_cell_angle_beta 109.21\n_cell_angle_gamma 111.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca4ZrN4\n_chemical_formula_sum 'Ca8 Zr2 N8'\n_cell_volume 311.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.82 0.27 0.2 1.0\n Ca Ca1 1 0.18 0.73 0.8 1.0\n Ca Ca2 1 0.24 0.24 0.99 1.0\n Ca Ca3 1 0.76 0.76 0.01 1.0\n Ca Ca4 1 0.05 0.26 0.57 1.0\n Ca Ca5 1 0.95 0.74 0.43 1.0\n Ca Ca6 1 0.54 0.75 0.59 1.0\n Ca Ca7 1 0.46 0.25 0.41 1.0\n Zr Zr8 1 0.61 0.28 0.77 1.0\n Zr Zr9 1 0.39 0.72 0.23 1.0\n N N10 1 0.31 0.01 0.62 1.0\n N N11 1 0.69 0.99 0.38 1.0\n N N12 1 0.81 0.16 0.96 1.0\n N N13 1 0.19 0.84 0.04 1.0\n N N14 1 0.42 0.49 0.8 1.0\n N N15 1 0.58 0.51 0.2 1.0\n N N16 1 0.2 0.51 0.38 1.0\n N N17 1 0.8 0.49 0.62 1.0\n", "composition": "Ca8N8Zr2", "crystal_llm_rep": "6.2 6.2 9.3\n84 109 111\nCa\n0.82 0.27 0.20\nCa\n0.18 0.73 0.80\nCa\n0.24 0.24 0.99\nCa\n0.76 0.76 0.01\nCa\n0.05 0.26 0.57\nCa\n0.95 0.74 0.43\nCa\n0.54 0.75 0.59\nCa\n0.46 0.25 0.41\nZr\n0.61 0.28 0.77\nZr\n0.39 0.72 0.23\nN\n0.31 0.01 0.62\nN\n0.69 0.99 0.38\nN\n0.81 0.16 0.96\nN\n0.19 0.84 0.04\nN\n0.42 0.49 0.80\nN\n0.58 0.51 0.20\nN\n0.20 0.51 0.38\nN\n0.80 0.49 0.62", "composition_energy": 2.5939999999999994, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05494", "zmatrix": "Pb\nPb 1 7.2\nPb 1 3.4 2 62\nPb 2 3.4 1 62 3 180\nPb 4 3.7 1 34 2 145\nPb 4 3.9 2 64 5 131\nPb 1 3.7 3 63 5 -131\nPb 6 7.1 7 52 1 114\nPb 4 3.9 6 64 8 14\nPb 1 3.7 9 35 7 55\nPb 8 4.2 9 59 10 72\nPb 2 3.7 4 63 1 -21\nO 1 2.2 10 34 7 0\nO 2 2.2 12 34 4 -139\nO 11 2.3 7 84 8 107\nO 6 2.3 9 23 11 -63\nO 6 2.3 16 98 11 -18\nO 11 2.3 8 23 15 66\nO 4 2.2 5 34 12 0\nO 3 2.2 7 34 13 118\nO 1 2.2 5 33 10 29\nO 4 2.2 2 41 6 -29\nO 7 2.4 11 26 18 -49\nO 8 2.4 9 26 16 49\nO 4 2.2 9 33 16 -104\nO 10 2.4 13 89 18 -57\nO 11 2.4 18 89 15 -89\nO 1 2.2 3 41 12 29", "atoms_params": {}, "local_env": "P4_2/mbc\nPb (4d) [O][Pb]([O])([O])[O].[O].[O]\nO (8g) [Pb]O[Pb].[Pb]\nPb (8h) [O][Pb]([O])[O].[O]\nO (8h) [Pb]O[Pb].[Pb].[Pb]", "cif_p1": "data_Pb3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.78\n_cell_length_b 9.04\n_cell_length_c 9.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb3O4\n_chemical_formula_sum 'Pb12 O16'\n_cell_volume 553.73\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.25 0.0 0.5 1.0\n Pb Pb1 1 0.75 0.5 0.0 1.0\n Pb Pb2 1 0.75 0.0 0.5 1.0\n Pb Pb3 1 0.25 0.5 0.0 1.0\n Pb Pb4 1 0.0 0.17 0.14 1.0\n Pb Pb5 1 0.5 0.86 0.17 1.0\n Pb Pb6 1 0.5 0.14 0.83 1.0\n Pb Pb7 1 0.0 0.83 0.86 1.0\n Pb Pb8 1 0.0 0.67 0.36 1.0\n Pb Pb9 1 0.0 0.33 0.64 1.0\n Pb Pb10 1 0.5 0.64 0.67 1.0\n Pb Pb11 1 0.5 0.36 0.33 1.0\n O O12 1 0.25 0.17 0.67 1.0\n O O13 1 0.75 0.33 0.17 1.0\n O O14 1 0.75 0.67 0.83 1.0\n O O15 1 0.25 0.83 0.33 1.0\n O O16 1 0.75 0.83 0.33 1.0\n O O17 1 0.25 0.67 0.83 1.0\n O O18 1 0.25 0.33 0.17 1.0\n O O19 1 0.75 0.17 0.67 1.0\n O O20 1 0.0 0.13 0.41 1.0\n O O21 1 0.5 0.59 0.13 1.0\n O O22 1 0.5 0.41 0.87 1.0\n O O23 1 0.0 0.87 0.59 1.0\n O O24 1 0.0 0.63 0.09 1.0\n O O25 1 0.0 0.37 0.91 1.0\n O O26 1 0.5 0.91 0.63 1.0\n O O27 1 0.5 0.09 0.37 1.0\n", "composition": "O16Pb12", "crystal_llm_rep": "6.8 9.0 9.0\n90 90 90\nPb\n0.25 0.00 0.50\nPb\n0.75 0.50 0.00\nPb\n0.75 0.00 0.50\nPb\n0.25 0.50 0.00\nPb\n0.00 0.17 0.14\nPb\n0.50 0.86 0.17\nPb\n0.50 0.14 0.83\nPb\n0.00 0.83 0.86\nPb\n0.00 0.67 0.36\nPb\n0.00 0.33 0.64\nPb\n0.50 0.64 0.67\nPb\n0.50 0.36 0.33\nO\n0.25 0.17 0.67\nO\n0.75 0.33 0.17\nO\n0.75 0.67 0.83\nO\n0.25 0.83 0.33\nO\n0.75 0.83 0.33\nO\n0.25 0.67 0.83\nO\n0.25 0.33 0.17\nO\n0.75 0.17 0.67\nO\n0.00 0.13 0.41\nO\n0.50 0.59 0.13\nO\n0.50 0.41 0.87\nO\n0.00 0.87 0.59\nO\n0.00 0.63 0.09\nO\n0.00 0.37 0.91\nO\n0.50 0.91 0.63\nO\n0.50 0.09 0.37", "composition_energy": 8.91600000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05500", "zmatrix": "V\nV 1 7.7\nBr 1 2.6 2 32\nBr 2 2.6 3 46 1 0\nO 1 2.0 3 102 4 -73\nO 2 2.0 4 102 3 73", "atoms_params": {}, "local_env": "Pmmn\nV (2a) [O][V](Br)(Br)([O])([O])[O]\nBr (2b) Br[V][V](Br)Br\nO (2b) [V]O[V].[V][V]", "cif_p1": "data_VBrO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.85\n_cell_length_c 9.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VBrO\n_chemical_formula_sum 'V2 Br2 O2'\n_cell_volume 121.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V2 1 0.75 0.75 0.9 1.0\n V V3 1 0.25 0.25 0.1 1.0\n Br Br4 1 0.25 0.75 0.69 1.0\n Br Br5 1 0.75 0.25 0.31 1.0\n O O0 1 0.75 0.25 0.96 1.0\n O O1 1 0.25 0.75 0.04 1.0\n", "composition": "Br2O2V2", "crystal_llm_rep": "3.5 3.9 9.0\n90 90 90\nV\n0.75 0.75 0.90\nV\n0.25 0.25 0.10\nBr\n0.25 0.75 0.69\nBr\n0.75 0.25 0.31\nO\n0.75 0.25 0.96\nO\n0.25 0.75 0.04", "composition_energy": 0.6540000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05504", "zmatrix": "Mg\nMg 1 3.2\nMg 2 3.0 1 90\nMg 1 3.0 3 46 2 180\nP 4 3.0 3 57 1 -62\nP 2 3.1 1 59 3 60\nN 2 2.1 1 42 6 94\nN 5 1.7 3 45 4 50\nN 5 1.6 2 32 3 89\nN 6 1.6 4 32 1 -49\nN 5 1.6 1 32 4 -89\nN 6 1.6 3 32 2 49", "atoms_params": {}, "local_env": "Cmc2_1\nN (2a) [Mg][N]([P])([P])[Mg]\nP (2a) [N][P]([N])([N])[N]\nN (4b) [Mg][N]([P])([Mg])[Mg]\nMg (4b) [N][Mg][N].[N].[N].[N]", "cif_p1": "data_Mg2PN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 5.66\n_cell_length_c 5.66\n_cell_angle_alpha 119.61\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2PN3\n_chemical_formula_sum 'Mg4 P2 N6'\n_cell_volume 132.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg6 1 0.47 0.83 0.5 1.0\n Mg Mg7 1 0.47 0.5 0.83 1.0\n Mg Mg8 1 0.97 0.17 0.5 1.0\n Mg Mg9 1 0.97 0.5 0.17 1.0\n P P10 1 0.49 0.16 0.16 1.0\n P P11 1 0.99 0.84 0.84 1.0\n N N0 1 0.34 0.89 0.89 1.0\n N N1 1 0.84 0.11 0.11 1.0\n N N2 1 0.42 0.16 0.44 1.0\n N N3 1 0.92 0.84 0.56 1.0\n N N4 1 0.42 0.44 0.16 1.0\n N N5 1 0.92 0.56 0.84 1.0\n", "composition": "Mg4N6P2", "crystal_llm_rep": "4.8 5.7 5.7\n119 90 90\nMg\n0.47 0.83 0.50\nMg\n0.47 0.50 0.83\nMg\n0.97 0.17 0.50\nMg\n0.97 0.50 0.17\nP\n0.49 0.16 0.16\nP\n0.99 0.84 0.84\nN\n0.34 0.89 0.89\nN\n0.84 0.11 0.11\nN\n0.42 0.16 0.44\nN\n0.92 0.84 0.56\nN\n0.42 0.44 0.16\nN\n0.92 0.56 0.84", "composition_energy": 1.4679999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05507", "zmatrix": "Cs\nCs 1 9.9\nCs 1 4.9 2 26\nCs 3 4.5 2 54 1 0\nSi 4 3.6 1 69 3 -163\nSi 5 3.1 4 65 1 -36\nP 5 2.3 6 47 1 8\nP 3 3.5 2 37 4 -80\nP 6 2.3 4 69 1 -64\nP 2 3.5 3 37 8 132", "atoms_params": {}, "local_env": "Ibam\nSi (2b) [P][Si]([P])([P])[P]\nCs (4j) [Cs][P][Si]1[P][Si]([P]1)[P].[Cs][P][Cs].[Cs][P][Cs]\nP (4j) [Si][P][Si]", "cif_p1": "data_Cs2SiP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.23\n_cell_length_b 7.68\n_cell_length_c 8.72\n_cell_angle_alpha 116.12\n_cell_angle_beta 110.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2SiP2\n_chemical_formula_sum 'Cs4 Si2 P4'\n_cell_volume 343.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs6 1 0.15 0.97 0.29 1.0\n Cs Cs7 1 0.85 0.03 0.71 1.0\n Cs Cs8 1 0.35 0.68 0.71 1.0\n Cs Cs9 1 0.65 0.32 0.29 1.0\n Si Si0 1 0.75 0.5 0.0 1.0\n Si Si1 1 0.25 0.5 0.0 1.0\n P P2 1 0.59 0.73 0.17 1.0\n P P3 1 0.91 0.56 0.83 1.0\n P P4 1 0.09 0.44 0.17 1.0\n P P5 1 0.41 0.27 0.83 1.0\n", "composition": "Cs4P4Si2", "crystal_llm_rep": "6.2 7.7 8.7\n116 110 89\nCs\n0.15 0.97 0.29\nCs\n0.85 0.03 0.71\nCs\n0.35 0.68 0.71\nCs\n0.65 0.32 0.29\nSi\n0.75 0.50 0.00\nSi\n0.25 0.50 0.00\nP\n0.59 0.73 0.17\nP\n0.91 0.56 0.83\nP\n0.09 0.44 0.17\nP\n0.41 0.27 0.83", "composition_energy": 1.670757281553398, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05514", "zmatrix": "Li\nLi 1 4.9\nLi 1 6.9 2 90\nLi 3 4.9 2 54 1 180\nCa 2 3.5 4 22 1 -55\nCa 4 3.5 3 45 5 129\nCa 1 3.5 2 45 5 -94\nCa 3 3.5 1 22 5 69\nSi 2 2.6 1 23 5 -34\nSi 2 2.7 5 61 9 135\nSi 10 2.4 2 63 5 76\nSi 4 2.7 5 52 6 -30\nSi 12 2.4 3 28 4 47\nSi 9 2.4 1 63 8 65\nSi 3 2.7 8 62 13 165\nSi 15 2.4 3 65 8 73", "atoms_params": {}, "local_env": "Pnma\nSi (4c) [Ca][Si@]12[Ca][Si]([Ca]1)[Si]2([Li])([Li])([Li])[Ca]\nSi (4c) [Ca][Si]1[Ca][Si@]([Si]1([Li])([Ca])[Ca])([Li])[Ca]\nLi (4c) [Li][Si]1[Ca][Si][Ca]1.[Li][Si][Si][Si][Li]\nCa (4c) [Si]1[Si][Si][Ca]1.[Li][Si][Si][Si][Li].[Li][Si][Si][Si][Li]", "cif_p1": "data_LiCaSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 7.93\n_cell_length_c 10.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCaSi2\n_chemical_formula_sum 'Li4 Ca4 Si8'\n_cell_volume 322.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 1.0 0.61 1.0\n Li Li1 1 0.25 0.5 0.89 1.0\n Li Li2 1 0.75 0.5 0.11 1.0\n Li Li3 1 0.75 0.0 0.39 1.0\n Ca Ca4 1 0.75 0.36 0.64 1.0\n Ca Ca5 1 0.25 0.14 0.14 1.0\n Ca Ca6 1 0.75 0.86 0.86 1.0\n Ca Ca7 1 0.25 0.64 0.36 1.0\n Si Si8 1 0.25 0.67 0.67 1.0\n Si Si9 1 0.25 0.17 0.83 1.0\n Si Si10 1 0.75 0.27 0.93 1.0\n Si Si11 1 0.25 0.23 0.43 1.0\n Si Si12 1 0.75 0.33 0.33 1.0\n Si Si13 1 0.75 0.77 0.57 1.0\n Si Si14 1 0.25 0.73 0.07 1.0\n Si Si15 1 0.75 0.83 0.17 1.0\n", "composition": "Ca4Li4Si8", "crystal_llm_rep": "3.8 7.9 10.7\n90 90 90\nLi\n0.25 1.00 0.61\nLi\n0.25 0.50 0.89\nLi\n0.75 0.50 0.11\nLi\n0.75 0.00 0.39\nCa\n0.75 0.36 0.64\nCa\n0.25 0.14 0.14\nCa\n0.75 0.86 0.86\nCa\n0.25 0.64 0.36\nSi\n0.25 0.67 0.67\nSi\n0.25 0.17 0.83\nSi\n0.75 0.27 0.93\nSi\n0.25 0.23 0.43\nSi\n0.75 0.33 0.33\nSi\n0.75 0.77 0.57\nSi\n0.25 0.73 0.07\nSi\n0.75 0.83 0.17", "composition_energy": 2.1350291262135923, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05527", "zmatrix": "Ca\nCa 1 3.8\nCa 1 4.3 2 96\nCa 2 3.5 1 63 3 93\nBi 3 3.2 2 24 4 48\nBi 1 3.2 3 53 5 180", "atoms_params": {}, "local_env": "I4/mmm\nCa (2c) [Ca][Bi]1[Ca][Bi]([Ca]1)[Ca][Bi]1[Ca][Bi]([Ca]1)[Ca].[Ca].[Ca]\nCa (2e) [Bi][Ca][Bi]1[Ca][Bi][Ca][Bi][Ca][Bi][Ca]1\nBi (2e) [Ca][Ca][Ca][Bi]([Ca][Ca])[Ca].[Ca].[Ca].[Ca]", "cif_p1": "data_Ca2Bi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 9.16\n_cell_angle_alpha 105.46\n_cell_angle_beta 105.46\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2Bi\n_chemical_formula_sum 'Ca4 Bi2'\n_cell_volume 202.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.67 0.67 0.35 1.0\n Ca Ca1 1 0.5 0.0 0.0 1.0\n Ca Ca2 1 0.33 0.33 0.65 1.0\n Ca Ca3 1 0.0 0.5 0.0 1.0\n Bi Bi4 1 0.14 0.14 0.27 1.0\n Bi Bi5 1 0.86 0.86 0.73 1.0\n", "composition": "Bi2Ca4", "crystal_llm_rep": "4.9 4.9 9.2\n105 105 90\nCa\n0.67 0.67 0.35\nCa\n0.50 0.00 0.00\nCa\n0.33 0.33 0.65\nCa\n0.00 0.50 0.00\nBi\n0.14 0.14 0.27\nBi\n0.86 0.86 0.73", "composition_energy": 1.988, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05528", "zmatrix": "Ba\nBa 1 7.1\nMg 1 3.8 2 39\nMg 2 3.8 1 39 3 -180\nMg 2 4.0 4 83 3 154\nMg 5 3.6 2 64 4 86\nPb 3 2.9 1 69 4 180\nPb 4 2.9 5 29 6 49\nPb 4 3.0 3 36 2 -90\nPb 4 3.0 3 36 9 180", "atoms_params": {}, "local_env": "P4/nmm\nMg (2a) [Ba][Pb@]12[Mg][Pb@@]3([Ba])[Mg][Pb@@]4([Mg]2)[Ba][Pb@]([Mg]1)([Mg]3)[Ba]4\nPb (2b) [Ba][Pb]1([Ba])[Mg][Pb][Mg][Pb][Mg]1.[Ba][Pb]1[Mg][Pb][Ba]1\nPb (2c) [Ba][Mg][Pb]([Mg])([Mg])[Mg].[Mg].[Ba].[Ba].[Ba]\nMg (2c) [Pb][Ba][Pb][Ba][Pb@]12[Mg][Pb]([Ba]1)[Ba]2.[Pb]\nBa (2c) [Pb][Mg][Pb]1[Mg][Pb]([Mg][Pb])[Mg][Pb]2=[Mg][Pb](=[Mg][Pb]=[Mg]2)[Mg]1.[Ba].[Pb]", "cif_p1": "data_Ba(MgPb)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 12.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(MgPb)2\n_chemical_formula_sum 'Ba2 Mg4 Pb4'\n_cell_volume 314.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.75 0.75 0.75 1.0\n Ba Ba1 1 0.25 0.25 0.25 1.0\n Mg Mg2 1 0.25 0.25 0.64 1.0\n Mg Mg3 1 0.75 0.75 0.36 1.0\n Mg Mg4 1 0.25 0.75 0.0 1.0\n Mg Mg5 1 0.75 0.25 0.0 1.0\n Pb Pb6 1 0.25 0.25 0.87 1.0\n Pb Pb7 1 0.75 0.75 0.13 1.0\n Pb Pb8 1 0.75 0.25 0.5 1.0\n Pb Pb9 1 0.25 0.75 0.5 1.0\n", "composition": "Ba2Mg4Pb4", "crystal_llm_rep": "5.0 5.0 12.4\n90 90 90\nBa\n0.75 0.75 0.75\nBa\n0.25 0.25 0.25\nMg\n0.25 0.25 0.64\nMg\n0.75 0.75 0.36\nMg\n0.25 0.75 0.00\nMg\n0.75 0.25 0.00\nPb\n0.25 0.25 0.87\nPb\n0.75 0.75 0.13\nPb\n0.75 0.25 0.50\nPb\n0.25 0.75 0.50", "composition_energy": 3.8240000000000007, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05538", "zmatrix": "Ti\nTi 1 4.0\nS 2 2.5 1 111\nS 1 2.5 2 111 3 -180\nS 1 2.5 2 40 4 58\nS 2 2.5 1 40 5 -180\nS 4 2.0 1 66 6 -18\nS 3 2.0 2 66 5 18", "atoms_params": {}, "local_env": "P2_1/m\nTi (2e) [S][Ti]12([S])(SS2)SS1.[S].[S]\nS (2e) [S][Ti]12([S])S[Ti@@]34[S@@]52[Ti@]3(S1)S[Ti]5(S4)([S])[S]\nS (2e) [Ti]12[Ti]3[S@@]1[S@@]23\nS (2e) [Ti]12[Ti]3[S@@]1[S@@]23", "cif_p1": "data_TiS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 5.03\n_cell_length_c 9.52\n_cell_angle_alpha 84.23\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiS3\n_chemical_formula_sum 'Ti2 S6'\n_cell_volume 162.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.25 0.72 0.64 1.0\n Ti Ti7 1 0.75 0.28 0.36 1.0\n S S0 1 0.25 0.1 0.2 1.0\n S S1 1 0.75 0.9 0.8 1.0\n S S2 1 0.75 0.76 0.45 1.0\n S S3 1 0.25 0.24 0.55 1.0\n S S4 1 0.75 0.49 0.8 1.0\n S S5 1 0.25 0.51 0.2 1.0\n", "composition": "S6Ti2", "crystal_llm_rep": "3.4 5.0 9.5\n84 90 90\nTi\n0.25 0.72 0.64\nTi\n0.75 0.28 0.36\nS\n0.25 0.10 0.20\nS\n0.75 0.90 0.80\nS\n0.75 0.76 0.45\nS\n0.25 0.24 0.55\nS\n0.75 0.49 0.80\nS\n0.25 0.51 0.20", "composition_energy": 1.6780000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05550", "zmatrix": "Ce\nCe 1 3.9\nCe 1 3.9 2 90\nCe 3 3.9 2 45 1 180\nIn 3 3.5 4 101 1 -141\nIn 1 3.5 2 56 3 48\nGe 6 3.0 2 55 1 -65\nGe 5 3.0 6 28 3 109\nGe 6 3.0 4 55 2 -65\nGe 6 3.0 1 55 3 -65", "atoms_params": {}, "local_env": "P4/mbm\nIn (2a) [In]12[Ge@@]34[Ce]5[Ce@@]63[Ge@@]31[Ce]1[Ce@]74[Ge@]42[Ce@]27[Ce]1[Ge@]12[Ce@@]63[Ce@]541\nGe (4g) [In]12[Ce@@]34[Ge@]51[In]1[Ce]6[Ce]782[Ce]3[Ce@]24[Ge@@]57[Ce]1682\nCe (4h) [In]1[Ge]2[In][Ge]3[Ge]1[Ce]1423[Ge]2[In][Ge]4[Ge]1[In]2", "cif_p1": "data_Ce2InGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 7.5\n_cell_length_c 7.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce2InGe2\n_chemical_formula_sum 'Ce4 In2 Ge4'\n_cell_volume 245.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5 0.82 0.32 1.0\n Ce Ce1 1 0.5 0.68 0.82 1.0\n Ce Ce2 1 0.5 0.32 0.18 1.0\n Ce Ce3 1 0.5 0.18 0.68 1.0\n In In4 1 0.0 0.0 0.0 1.0\n In In5 1 0.0 0.5 0.5 1.0\n Ge Ge6 1 0.0 0.88 0.62 1.0\n Ge Ge7 1 0.0 0.12 0.38 1.0\n Ge Ge8 1 0.0 0.38 0.88 1.0\n Ge Ge9 1 0.0 0.62 0.12 1.0\n", "composition": "Ce4Ge4In2", "crystal_llm_rep": "4.4 7.5 7.5\n90 90 90\nCe\n0.50 0.82 0.32\nCe\n0.50 0.68 0.82\nCe\n0.50 0.32 0.18\nCe\n0.50 0.18 0.68\nIn\n0.00 0.00 0.00\nIn\n0.00 0.50 0.50\nGe\n0.00 0.88 0.62\nGe\n0.00 0.12 0.38\nGe\n0.00 0.38 0.88\nGe\n0.00 0.62 0.12", "composition_energy": 2.766, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05587", "zmatrix": "Hf\nHf 1 3.1", "atoms_params": {}, "local_env": "P6_3/mmc\nHf (2d) [Hf]1234[Hf]567[Hf]891[Hf]1%1045[Hf]45%11[Hf@@]%122[Hf@@]34[Hf@@]27[Hf@@]36[Hf@@]48[Hf@@]9%12[Hf]154[Hf]%10%1123", "cif_p1": "data_Hf\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2\n_cell_length_b 3.2\n_cell_length_c 5.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf\n_chemical_formula_sum Hf2\n_cell_volume 44.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.67 0.33 0.25 1.0\n Hf Hf1 1 0.33 0.67 0.75 1.0\n", "composition": "Hf2", "crystal_llm_rep": "3.2 3.2 5.1\n90 90 119\nHf\n0.67 0.33 0.25\nHf\n0.33 0.67 0.75", "composition_energy": 0.144, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05590", "zmatrix": "In\nIn 1 4.8\nBr 1 3.1 2 43\nBr 2 3.1 1 43 3 180", "atoms_params": {}, "local_env": "Cmcm\nIn (2c) Br[In].[Br].[Br].[Br].[Br].[Br].[Br].[In].[In]\nBr (2c) Br[In].[In].[In].[In].[In].[In].[In]", "cif_p1": "data_InBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.69\n_cell_length_c 6.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 110.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBr\n_chemical_formula_sum 'In2 Br2'\n_cell_volume 136.51\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In2 1 0.61 0.25 0.22 1.0\n In In3 1 0.39 0.75 0.78 1.0\n Br Br0 1 0.85 0.25 0.7 1.0\n Br Br1 1 0.15 0.75 0.3 1.0\n", "composition": "Br2In2", "crystal_llm_rep": "4.6 4.7 6.7\n90 110 90\nIn\n0.61 0.25 0.22\nIn\n0.39 0.75 0.78\nBr\n0.85 0.25 0.70\nBr\n0.15 0.75 0.30", "composition_energy": 1.6999999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05608", "zmatrix": "Tc\nTc 1 2.7", "atoms_params": {}, "local_env": "P6_3/mmc\nTc (2c) [Tc]1234[Tc]567[Tc]891[Tc]1%1045[Tc]45%11[Tc@@]%122[Tc@]34[Tc@@]27[Tc@@]36[Tc@]48[Tc@]9%12[Tc]154[Tc]%10%1123", "cif_p1": "data_Tc\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.76\n_cell_length_b 2.76\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tc\n_chemical_formula_sum Tc2\n_cell_volume 29.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.33 0.67 0.25 1.0\n Tc Tc1 1 0.67 0.33 0.75 1.0\n", "composition": "Tc2", "crystal_llm_rep": "2.8 2.8 4.4\n90 90 120\nTc\n0.33 0.67 0.25\nTc\n0.67 0.33 0.75", "composition_energy": 0.096, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05636", "zmatrix": "Ti\nTi 1 9.7\nTi 1 2.9 2 12\nTi 2 2.9 3 18 1 0\nZn 1 2.8 3 180 4 90\nZn 2 2.8 4 180 3 90\nN 2 2.1 6 85 4 90\nN 1 2.1 5 85 3 90", "atoms_params": {}, "local_env": "Cmcm\nTi (2c) [N][Ti]([Zn])([N])([N])[N]\nTi (2c) [N][Ti]([Zn])([Zn])([Zn])([Zn])[N]\nN (2c) [Ti]1[Ti@]23[Ti][Ti@@]41[N@]3([Ti]2)[Ti]4\nZn (2c) [Zn]12[Ti]345[Zn]678[Ti@@]91[Zn]1%10%11[Ti@@]%122[Ti]2%133[Ti]346[Zn]5712[Ti]%11%12%13[Zn]3[Ti@]89%10", "cif_p1": "data_Ti2ZnN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.35\n_cell_length_b 8.35\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 159.4\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2ZnN\n_chemical_formula_sum 'Ti4 Zn2 N2'\n_cell_volume 102.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.79 0.21 0.25 1.0\n Ti Ti1 1 0.21 0.79 0.75 1.0\n Ti Ti2 1 0.61 0.39 0.25 1.0\n Ti Ti3 1 0.39 0.61 0.75 1.0\n Zn Zn4 1 0.96 0.04 0.25 1.0\n Zn Zn5 1 0.04 0.96 0.75 1.0\n N N6 1 0.2 0.8 0.25 1.0\n N N7 1 0.8 0.2 0.75 1.0\n", "composition": "N2Ti4Zn2", "crystal_llm_rep": "8.4 8.4 4.2\n90 90 159\nTi\n0.79 0.21 0.25\nTi\n0.21 0.79 0.75\nTi\n0.61 0.39 0.25\nTi\n0.39 0.61 0.75\nZn\n0.96 0.04 0.25\nZn\n0.04 0.96 0.75\nN\n0.20 0.80 0.25\nN\n0.80 0.20 0.75", "composition_energy": 0.454, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05715", "zmatrix": "U\nU 1 2.8\nTi 2 3.1 1 153", "atoms_params": {}, "local_env": "P6/mmm\nTi (1a) [U]12[U]3[U@@]45[U@@]61[U]178[Ti]9%10%116[U]6%122[U]2%133[Ti]31%10%12[U]147[Ti]4523[U@@]2%13[U@]96[U@@]8%11[U@@]142\nU (2d) [Ti]1234[U@]56[U]7892[U]2%103[Ti@]31[U]147[Ti@]45[U]579[Ti@]62[Ti@]%105[U@@]83[Ti@@]147", "cif_p1": "data_U2Ti\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.8\n_cell_length_b 4.79\n_cell_length_c 4.79\n_cell_angle_alpha 120.01\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2Ti\n_chemical_formula_sum 'U2 Ti1'\n_cell_volume 55.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.5 0.33 0.67 1.0\n U U1 1 0.5 0.67 0.33 1.0\n Ti Ti2 1 0.0 1.0 0.0 1.0\n", "composition": "TiU2", "crystal_llm_rep": "2.8 4.8 4.8\n120 90 90\nU\n0.50 0.33 0.67\nU\n0.50 0.67 0.33\nTi\n0.00 1.00 0.00", "composition_energy": 0.061, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-05732", "zmatrix": "Ga\nGa 1 3.8\nCu 2 3.8 1 60\nCu 1 3.8 3 60 2 -71\nS 3 2.3 4 90 1 -90\nS 1 2.3 5 59 4 -106\nS 4 2.3 3 35 1 -35\nS 2 2.3 7 110 1 -60", "atoms_params": {}, "local_env": "I-42d\nCu (2a) [S][Cu]([S])([S])[S]\nGa (2b) [S][Ga]([S])[S].[S]\nS (4d) [Cu]S([Ga])([Ga])[Cu]", "cif_p1": "data_GaCuS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 6.53\n_cell_angle_alpha 114.27\n_cell_angle_beta 114.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCuS2\n_chemical_formula_sum 'Ga2 Cu2 S4'\n_cell_volume 153.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.75 0.25 0.5 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n S S4 1 0.12 0.63 0.75 1.0\n S S5 1 0.62 0.12 0.75 1.0\n S S6 1 0.37 0.38 0.25 1.0\n S S7 1 0.88 0.88 0.25 1.0\n", "composition": "Cu2Ga2S4", "crystal_llm_rep": "5.4 5.4 6.5\n114 114 90\nGa\n0.75 0.25 0.50\nGa\n0.50 0.50 0.00\nCu\n0.25 0.75 0.50\nCu\n0.00 0.00 0.00\nS\n0.12 0.63 0.75\nS\n0.62 0.12 0.75\nS\n0.37 0.38 0.25\nS\n0.88 0.88 0.25", "composition_energy": 1.936, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-05741", "zmatrix": "Cd\nCd 1 5.4\nAs 1 2.8 2 107\nAs 1 3.6 3 71 2 -163\nAs 4 2.5 1 49 3 128\nAs 2 2.8 1 11 3 39", "atoms_params": {}, "local_env": "I4_122\nCd (2a) [As][Cd]([As])([As])[As]\nAs (4f) [As][As]([Cd])[As].[Cd]", "cif_p1": "data_CdAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 6.24\n_cell_length_c 6.24\n_cell_angle_alpha 81.61\n_cell_angle_beta 67.54\n_cell_angle_gamma 67.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAs2\n_chemical_formula_sum 'Cd2 As4'\n_cell_volume 158.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd4 1 0.25 0.5 0.5 1.0\n Cd Cd5 1 0.0 0.0 0.0 1.0\n As As0 1 0.69 0.19 0.69 1.0\n As As1 1 0.62 0.81 0.69 1.0\n As As2 1 0.56 0.81 0.31 1.0\n As As3 1 0.12 0.19 0.31 1.0\n", "composition": "As4Cd2", "crystal_llm_rep": "4.8 6.2 6.2\n81 67 67\nCd\n0.25 0.50 0.50\nCd\n0.00 0.00 0.00\nAs\n0.69 0.19 0.69\nAs\n0.62 0.81 0.69\nAs\n0.56 0.81 0.31\nAs\n0.12 0.19 0.31", "composition_energy": 1.692, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-05767", "zmatrix": "La\nPd 1 3.0\nPd 2 3.0 1 60\nPd 3 3.0 1 60 2 71", "atoms_params": {}, "local_env": "Pm-3m\nLa (1a) [Pd]1234[Pd]567[Pd]893[Pd]3%10%11[Pd]%12%132[Pd]2%141[Pd]1%155[Pd]5%166[Pd]68%10[Pd]8%105[Pd]521[Pd]3%128[La]479%11%13%14%15%166%105\nPd (3c) [Pd]1234[Pd@]56[La]7893[La]3%10%11%121[Pd]1%132[Pd]2%1443[Pd]361[La]1457[La]5%12%1323[Pd@@]2%11[Pd@@]8%10[Pd@]91[Pd]%14452", "cif_p1": "data_LaPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPd3\n_chemical_formula_sum 'La1 Pd3'\n_cell_volume 76.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.5 0.0 1.0\n Pd Pd3 1 0.5 0.0 0.5 1.0\n", "composition": "LaPd3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLa\n0.00 0.00 0.00\nPd\n0.00 0.50 0.50\nPd\n0.50 0.50 0.00\nPd\n0.50 0.00 0.50", "composition_energy": 0.161, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-06142", "zmatrix": "Er\nEr 1 5.3\nEr 1 3.8 2 45\nEr 2 3.8 1 45 3 180\nMg 2 3.4 4 56 1 48\nMg 3 3.4 5 97 1 97\nGe 5 2.9 1 55 4 -66\nGe 5 2.9 2 55 3 -66\nGe 5 2.9 6 27 3 -109\nGe 5 2.9 4 55 2 -66", "atoms_params": {}, "local_env": "P4/mbm\nMg (2a) [Mg]1[Ge@@]23[Er]4[Er@@]56[Ge@@]71[Er@]12[Er@]23[Er@@]38[Er@@]71[Ge@]68[Er@]15[Er]4[Ge@]231\nGe (4g) [Mg]1[Ge@]23[Mg][Er]456[Er]2[Er]5[Er]251[Ge@]34[Er@@]65[Er]2\nEr (4h) [Mg]1[Ge]2[Mg][Ge]3[Ge]1[Er]1423[Ge]2[Mg][Ge]4[Ge]1[Mg]2", "cif_p1": "data_Er2MgGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 7.22\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2MgGe2\n_chemical_formula_sum 'Er4 Mg2 Ge4'\n_cell_volume 219.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er0 1 0.5 0.18 0.68 1.0\n Er Er1 1 0.5 0.82 0.32 1.0\n Er Er2 1 0.5 0.32 0.18 1.0\n Er Er3 1 0.5 0.68 0.82 1.0\n Mg Mg4 1 0.0 0.5 0.5 1.0\n Mg Mg5 1 0.0 0.0 0.0 1.0\n Ge Ge6 1 0.0 0.38 0.88 1.0\n Ge Ge7 1 0.0 0.62 0.12 1.0\n Ge Ge8 1 0.0 0.12 0.38 1.0\n Ge Ge9 1 0.0 0.88 0.62 1.0\n", "composition": "Er4Ge4Mg2", "crystal_llm_rep": "4.2 7.2 7.2\n90 90 90\nEr\n0.50 0.18 0.68\nEr\n0.50 0.82 0.32\nEr\n0.50 0.32 0.18\nEr\n0.50 0.68 0.82\nMg\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00\nGe\n0.00 0.38 0.88\nGe\n0.00 0.62 0.12\nGe\n0.00 0.12 0.38\nGe\n0.00 0.88 0.62", "composition_energy": 1.766, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06296", "zmatrix": "Fe\nNi 1 2.7\nPt 1 2.7 2 59\nPt 1 2.7 2 59 3 -73", "atoms_params": {}, "local_env": "P4/mmm\nFe (1a) [Fe]12345[Pt]678[Pt]9%104[Ni@]48[Pt]8%111[Pt]124[Ni@]29[Pt@]41[Pt]138[Ni@]7%11[Pt]356[Ni@@]41[Pt@]%1023\nNi (1c) [Ni]12345[Pt]678[Pt]9%104[Fe@]48[Pt]8%111[Pt]124[Fe@@]29[Pt@]41[Pt]138[Fe@]7%11[Pt]356[Fe@]41[Pt@@]%1023\nPt (2e) [Pt]12345[Ni]678[Fe]9%105[Ni]5%112[Fe@]26[Pt@]67[Ni]7%121[Fe]14([Ni]43([Fe@@]6%12[Pt@@]524)[Pt@]%10%111)[Pt@@]897", "cif_p1": "data_FeNiPt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNiPt2\n_chemical_formula_sum 'Fe1 Ni1 Pt2'\n_cell_volume 55.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.5 0.5 0.0 1.0\n", "composition": "FeNiPt2", "crystal_llm_rep": "3.7 3.9 3.9\n90 90 90\nFe\n0.00 0.00 0.00\nNi\n0.00 0.50 0.50\nPt\n0.50 0.00 0.50\nPt\n0.50 0.50 0.00", "composition_energy": 0.188, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-06382", "zmatrix": "Na\nNa 1 3.6\nIn 1 4.2 2 90\nIn 1 4.2 2 90 3 90\nTe 3 2.9 1 123 4 50\nTe 4 2.9 1 57 3 -50\nTe 3 2.9 1 57 2 40\nTe 4 2.9 1 57 2 40", "atoms_params": {}, "local_env": "I4/mcm\nNa (2a) [Na][Na].[Na].[Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nIn (2b) [Te][In]([Te])[Te].[Te]\nTe (4h) [In][Te][In].[Na][Na].[Na][Na].[Te].[Te]", "cif_p1": "data_NaInTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.98\n_cell_length_b 6.98\n_cell_length_c 6.98\n_cell_angle_alpha 105.79\n_cell_angle_beta 105.79\n_cell_angle_gamma 117.12\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaInTe2\n_chemical_formula_sum 'Na2 In2 Te4'\n_cell_volume 258.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.25 0.25 0.0 1.0\n Na Na1 1 0.75 0.75 0.0 1.0\n In In2 1 0.75 0.25 0.5 1.0\n In In3 1 0.25 0.75 0.5 1.0\n Te Te4 1 0.68 0.18 0.87 1.0\n Te Te5 1 0.18 0.32 0.5 1.0\n Te Te6 1 0.82 0.68 0.5 1.0\n Te Te7 1 0.32 0.82 0.13 1.0\n", "composition": "In2Na2Te4", "crystal_llm_rep": "7.0 7.0 7.0\n105 105 117\nNa\n0.25 0.25 0.00\nNa\n0.75 0.75 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nTe\n0.68 0.18 0.87\nTe\n0.18 0.32 0.50\nTe\n0.82 0.68 0.50\nTe\n0.32 0.82 0.13", "composition_energy": 2.8500000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06428", "zmatrix": "Re\nRe 1 4.3\nRe 2 2.7 1 37\nN 1 2.2 3 94 2 180", "atoms_params": {}, "local_env": "P-6m2\nN (1e) [Re]12[Re]3[Re@@]45[Re@@]62[Re@@]21[Re@@]34[N@]562\nRe (1f) [Re]1234[Re]567[Re]891[Re]1%1045[Re]45%11[Re@@]%122[Re@]34[Re@@]27[Re@@]36[Re@]48[Re@@]9%12[Re]154[Re]%10%1123\nRe (2h) [N@@]12[Re@]34[Re@@]51[Re]164[Re]4782[N@@]2[Re@@]95[Re]517[Re]168[Re@]63[N@]4[Re@@]16[Re@]295", "cif_p1": "data_Re3N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.84\n_cell_length_b 2.84\n_cell_length_c 7.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3N\n_chemical_formula_sum 'Re3 N1'\n_cell_volume 50.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.33 0.67 0.2 1.0\n Re Re1 1 0.33 0.67 0.8 1.0\n Re Re2 1 0.67 0.33 0.5 1.0\n N N3 1 0.67 0.33 0.0 1.0\n", "composition": "NRe3", "crystal_llm_rep": "2.8 2.8 7.2\n90 90 120\nRe\n0.33 0.67 0.20\nRe\n0.33 0.67 0.80\nRe\n0.67 0.33 0.50\nN\n0.67 0.33 0.00", "composition_energy": 0.267, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06437", "zmatrix": "Li\nCr 1 7.3\nO 1 3.5 2 0\nO 2 3.8 3 180 1 -90", "atoms_params": {}, "local_env": "R-3m\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Li][Cr]O[Cr].[Li][Cr][Li]", "cif_p1": "data_LiCrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 5.15\n_cell_angle_alpha 33.58\n_cell_angle_beta 33.58\n_cell_angle_gamma 33.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrO2\n_chemical_formula_sum 'Li1 Cr1 O2'\n_cell_volume 37.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Cr Cr3 1 0.5 0.5 0.5 1.0\n O O1 1 0.24 0.24 0.24 1.0\n O O2 1 0.76 0.76 0.76 1.0\n", "composition": "CrLiO2", "crystal_llm_rep": "5.1 5.1 5.1\n33 33 33\nLi\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nO\n0.24 0.24 0.24\nO\n0.76 0.76 0.76", "composition_energy": 0.16, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06448", "zmatrix": "Yb\nIn 1 3.3\nIn 1 3.3 2 60\nIn 2 3.3 3 60 1 71", "atoms_params": {}, "local_env": "Pm-3m\nYb (1a) [In][Yb]([In])([In])([In])([In])[In].[In].[In].[In].[In].[In].[In]\nIn (3c) [In]1[Yb]23[In][Yb]451[In][Yb]16([In]4)[In]5[Yb]([In]2)([In]3)([In]1)[In]6", "cif_p1": "data_YbIn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YbIn3\n_chemical_formula_sum 'Yb1 In3'\n_cell_volume 102.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb3 1 0.0 0.0 0.0 1.0\n In In0 1 0.5 0.0 0.5 1.0\n In In1 1 0.0 0.5 0.5 1.0\n In In2 1 0.5 0.5 0.0 1.0\n", "composition": "In3Yb", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nYb\n0.00 0.00 0.00\nIn\n0.50 0.00 0.50\nIn\n0.00 0.50 0.50\nIn\n0.50 0.50 0.00", "composition_energy": 2.025, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-06513", "zmatrix": "Y\nY 1 4.2\nY 1 4.2 2 90\nY 2 4.2 3 45 1 180\nPd 1 2.9 3 46 2 -120\nPd 2 2.9 1 46 5 -78\nPd 3 2.9 4 46 5 -80\nPd 4 2.9 2 46 7 -80\nPb 6 3.1 2 70 8 101\nPb 5 3.1 6 45 7 0", "atoms_params": {}, "local_env": "P4/mbm\nPb (2a) [Pd]1234[Y@]56[Y@]73[Pd]385[Pb@@]54[Pd]49%10[Y@@]%111[Y@@]24[Pb@@]17[Y@@]23[Pd]345[Y@]82[Pb@]6%11[Y@@]93[Y@]%1014\nPd (4g) [Y]1234[Pb@]56[Y]782[Y@]26[Pd]69%107[Pd]7%111[Y]136[Y]%10%11([Y]4597)[Pb@]821\nY (4h) [Pb]1[Pd]2[Pb][Pd]3[Pd]1[Y]1423[Pd]2[Pb][Pd]4[Pd]1[Pb]2", "cif_p1": "data_Y2Pd2Pb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 7.95\n_cell_length_c 7.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y2Pd2Pb\n_chemical_formula_sum 'Y4 Pd4 Pb2'\n_cell_volume 230.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5 0.17 0.67 1.0\n Y Y1 1 0.5 0.33 0.17 1.0\n Y Y2 1 0.5 0.67 0.83 1.0\n Y Y3 1 0.5 0.83 0.33 1.0\n Pd Pd4 1 0.0 0.37 0.87 1.0\n Pd Pd5 1 0.0 0.13 0.37 1.0\n Pd Pd6 1 0.0 0.87 0.63 1.0\n Pd Pd7 1 0.0 0.63 0.13 1.0\n Pb Pb8 1 0.0 0.0 0.0 1.0\n Pb Pb9 1 0.0 0.5 0.5 1.0\n", "composition": "Pb2Pd4Y4", "crystal_llm_rep": "3.6 8.0 8.0\n90 90 90\nY\n0.50 0.17 0.67\nY\n0.50 0.33 0.17\nY\n0.50 0.67 0.83\nY\n0.50 0.83 0.33\nPd\n0.00 0.37 0.87\nPd\n0.00 0.13 0.37\nPd\n0.00 0.87 0.63\nPd\n0.00 0.63 0.13\nPb\n0.00 0.00 0.00\nPb\n0.00 0.50 0.50", "composition_energy": 1.806, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06565", "zmatrix": "Ti\nTi 1 4.9\nTi 1 3.3 2 141\nTi 1 3.2 2 41 3 0\nCu 1 2.8 3 56 4 -91\nCu 2 2.9 1 31 4 -108\nCu 3 2.9 4 31 1 108\nCu 4 2.8 2 56 7 42\nSi 6 2.4 5 32 1 111\nSi 7 2.4 5 26 1 120\nSi 7 2.4 8 32 4 -111\nSi 6 2.4 8 26 4 -120", "atoms_params": {}, "local_env": "Pnma\nTi (4c) [Cu]12[Ti@@]34[Si]562[Ti]2789[Si@]%101[Cu]1[Si@]42[Cu@]23[Ti@@]36[Cu]5[Si@@]49[Cu@]%101[Cu@]84[Si@@]723\nCu (4c) [Si]1234[Ti@]56[Ti@@]73[Si]389[Ti@@]%102[Ti@@]21[Ti]1%116[Si]6%125[Cu]5%1343[Si]321[Cu]8%105[Ti]%11%123[Cu]796%13\nSi (4c) [Ti@@]123[Ti]456[Cu]783[Ti@@]34[Cu]495[Ti]5%101[Cu]1%112[Si]6745[Cu]83%11[Ti@]9%101", "cif_p1": "data_TiCuSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 6.22\n_cell_length_c 7.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCuSi\n_chemical_formula_sum 'Ti4 Cu4 Si4'\n_cell_volume 166.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti4 1 0.75 0.48 0.68 1.0\n Ti Ti5 1 0.25 0.02 0.18 1.0\n Ti Ti6 1 0.75 0.98 0.82 1.0\n Ti Ti7 1 0.25 0.52 0.32 1.0\n Cu Cu8 1 0.25 0.65 0.94 1.0\n Cu Cu9 1 0.25 0.15 0.56 1.0\n Cu Cu10 1 0.75 0.85 0.44 1.0\n Cu Cu11 1 0.75 0.35 0.06 1.0\n Si Si0 1 0.25 0.27 0.88 1.0\n Si Si1 1 0.25 0.77 0.62 1.0\n Si Si2 1 0.75 0.73 0.12 1.0\n Si Si3 1 0.75 0.23 0.38 1.0\n", "composition": "Cu4Si4Ti4", "crystal_llm_rep": "3.7 6.2 7.2\n90 90 90\nTi\n0.75 0.48 0.68\nTi\n0.25 0.02 0.18\nTi\n0.75 0.98 0.82\nTi\n0.25 0.52 0.32\nCu\n0.25 0.65 0.94\nCu\n0.25 0.15 0.56\nCu\n0.75 0.85 0.44\nCu\n0.75 0.35 0.06\nSi\n0.25 0.27 0.88\nSi\n0.25 0.77 0.62\nSi\n0.75 0.73 0.12\nSi\n0.75 0.23 0.38", "composition_energy": 0.6295145631067962, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06567", "zmatrix": "Ho\nHo 1 6.2\nNb 1 3.6 2 35\nNb 2 3.6 1 35 3 -180\nO 3 1.9 2 28 4 -156\nO 3 1.9 1 36 5 34\nO 4 1.9 1 28 6 -176\nO 4 1.9 2 36 5 -59\nO 4 1.9 6 67 7 116\nO 2 2.3 5 76 9 58\nO 3 1.9 8 67 5 -116\nO 1 2.3 7 76 11 -58", "atoms_params": {}, "local_env": "C2/c\nHo (2e) [O][Ho]([O])([O])([O])([O])[O].[O].[O]\nNb (2e) [O][Nb]([O])([O])([O])([O])[O]\nO (4f) [Nb]1O[Ho][Nb]O[Ho]O1\nO (4f) [Nb]O[Ho].[Ho]", "cif_p1": "data_HoNbO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.14\n_cell_length_b 5.32\n_cell_length_c 6.59\n_cell_angle_alpha 112.14\n_cell_angle_beta 111.24\n_cell_angle_gamma 93.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoNbO4\n_chemical_formula_sum 'Ho2 Nb2 O8'\n_cell_volume 151.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho10 1 0.12 0.37 0.74 1.0\n Ho Ho11 1 0.88 0.63 0.26 1.0\n Nb Nb8 1 0.64 0.89 0.78 1.0\n Nb Nb9 1 0.36 0.11 0.22 1.0\n O O0 1 0.79 0.95 0.58 1.0\n O O1 1 0.29 0.63 0.58 1.0\n O O2 1 0.21 0.05 0.42 1.0\n O O3 1 0.71 0.37 0.42 1.0\n O O4 1 0.08 0.28 0.06 1.0\n O O5 1 0.49 0.78 0.06 1.0\n O O6 1 0.92 0.72 0.94 1.0\n O O7 1 0.51 0.22 0.94 1.0\n", "composition": "Ho2Nb2O8", "crystal_llm_rep": "5.1 5.3 6.6\n112 111 93\nHo\n0.12 0.37 0.74\nHo\n0.88 0.63 0.26\nNb\n0.64 0.89 0.78\nNb\n0.36 0.11 0.22\nO\n0.79 0.95 0.58\nO\n0.29 0.63 0.58\nO\n0.21 0.05 0.42\nO\n0.71 0.37 0.42\nO\n0.08 0.28 0.06\nO\n0.49 0.78 0.06\nO\n0.92 0.72 0.94\nO\n0.51 0.22 0.94", "composition_energy": 0.6120000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06596", "zmatrix": "Mg\nP 1 4.5\nPt 1 2.8 2 52\nPt 2 2.5 3 54 1 -45\nPt 2 2.5 4 73 1 -130\nPt 2 2.5 5 69 4 -121\nPt 2 2.5 4 69 3 -59", "atoms_params": {}, "local_env": "P4/mmm\nMg (1a) [Mg]1[Pt]234[Pt@]56[Pt@]74[Pt@@]48[Pt]9%101[Pt@@]1%11[Pt@]3([Pt@@]32[Pt@@]91[Pt@@]63[Pt@]54%10)[Pt@@]78%11\nPt (1c) [Pt]1[Pt][Pt]([Pt]1)[Mg][Pt]1234[Mg][Pt]5[Pt@]3([Mg]2)[Pt][Pt@@]45[Mg]1\nP (1d) [Pt]12[Pt]3[Pt]4[Pt@@]51[Pt@]16[Pt@@]72[Pt@]23P517[Pt@]462\nPt (4i) [Pt]1[P@]23[Pt]4[Pt]5673[P@@]31[Pt]6[Pt@@]1([Pt]73)[Mg][Pt@]4([Pt]25)[Mg]1", "cif_p1": "data_MgPPt5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 7.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPPt5\n_chemical_formula_sum 'Mg1 P1 Pt5'\n_cell_volume 109.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n P P1 1 0.5 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.0 0.5 0.29 1.0\n Pt Pt4 1 0.0 0.5 0.71 1.0\n Pt Pt5 1 0.5 0.0 0.71 1.0\n Pt Pt6 1 0.5 0.0 0.29 1.0\n", "composition": "MgPPt5", "crystal_llm_rep": "3.9 3.9 7.0\n90 90 90\nMg\n0.00 0.00 0.00\nP\n0.50 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.00 0.50 0.29\nPt\n0.00 0.50 0.71\nPt\n0.50 0.00 0.71\nPt\n0.50 0.00 0.29", "composition_energy": 0.8159999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06601", "zmatrix": "Cs\nCs 1 4.2\nHf 2 4.1 1 77\nF 2 3.2 1 103 3 -125\nF 2 3.2 1 50 4 -47\nF 2 3.2 1 50 4 47\nF 1 3.2 3 73 2 123\nF 3 2.0 1 10 2 -88\nF 1 3.2 2 50 5 86", "atoms_params": {}, "local_env": "P-3m1\nHf (1a) F[Hf](F)(F)(F)(F)F\nCs (2d) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (6i) F[Hf](F)F", "cif_p1": "data_Cs2HfF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48\n_cell_length_b 6.48\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2HfF6\n_chemical_formula_sum 'Cs2 Hf1 F6'\n_cell_volume 187.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs6 1 0.33 0.67 0.69 1.0\n Cs Cs7 1 0.67 0.33 0.31 1.0\n Hf Hf8 1 0.0 0.0 0.0 1.0\n F F0 1 0.85 0.15 0.78 1.0\n F F1 1 0.85 0.7 0.78 1.0\n F F2 1 0.3 0.15 0.78 1.0\n F F3 1 0.15 0.85 0.22 1.0\n F F4 1 0.15 0.3 0.22 1.0\n F F5 1 0.7 0.85 0.22 1.0\n", "composition": "Cs2F6Hf", "crystal_llm_rep": "6.5 6.5 5.1\n90 90 119\nCs\n0.33 0.67 0.69\nCs\n0.67 0.33 0.31\nHf\n0.00 0.00 0.00\nF\n0.85 0.15 0.78\nF\n0.85 0.70 0.78\nF\n0.30 0.15 0.78\nF\n0.15 0.85 0.22\nF\n0.15 0.30 0.22\nF\n0.70 0.85 0.22", "composition_energy": 0.4619999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06602", "zmatrix": "Cd\nCd 1 4.1\nSi 2 4.1 1 62\nSi 3 4.1 1 59 2 75\nAs 1 2.7 2 83 3 -90\nAs 4 2.4 1 89 3 -94\nAs 3 2.4 4 32 1 34\nAs 3 2.4 5 53 7 -154", "atoms_params": {}, "local_env": "I-42d\nCd (2a) [As][Cd]([As])([As])[As]\nSi (2b) [As][Si]([As])([As])[As]\nAs (4d) [Si][As]([Cd])[Si].[Cd]", "cif_p1": "data_CdSiAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.98\n_cell_length_b 5.98\n_cell_length_c 6.98\n_cell_angle_alpha 115.38\n_cell_angle_beta 115.38\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSiAs2\n_chemical_formula_sum 'Cd2 Si2 As4'\n_cell_volume 198.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd6 1 0.25 0.75 0.5 1.0\n Cd Cd7 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.75 0.25 0.5 1.0\n Si Si1 1 0.5 0.5 0.0 1.0\n As As2 1 0.12 0.59 0.75 1.0\n As As3 1 0.84 0.88 0.25 1.0\n As As4 1 0.41 0.38 0.25 1.0\n As As5 1 0.62 0.16 0.75 1.0\n", "composition": "As4Cd2Si2", "crystal_llm_rep": "6.0 6.0 7.0\n115 115 89\nCd\n0.25 0.75 0.50\nCd\n0.00 0.00 0.00\nSi\n0.75 0.25 0.50\nSi\n0.50 0.50 0.00\nAs\n0.12 0.59 0.75\nAs\n0.84 0.88 0.25\nAs\n0.41 0.38 0.25\nAs\n0.62 0.16 0.75", "composition_energy": 1.9627572815533978, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-06605", "zmatrix": "Ca\nCa 1 3.4\nZn 1 3.3 2 80\nN 1 2.4 2 49 3 -180\nN 3 1.8 2 0 1 0", "atoms_params": {}, "local_env": "I4/mmm\nZn (1a) [N][Zn][N]\nN (2e) [Ca][N]([Zn]1[Ca][Ca]1)([Ca])[Ca]\nCa (2e) [N][Ca][N].[N].[N].[N]", "cif_p1": "data_Ca2ZnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 6.81\n_cell_angle_alpha 105.33\n_cell_angle_beta 105.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2ZnN2\n_chemical_formula_sum 'Ca2 Zn1 N2'\n_cell_volume 81.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.66 0.66 0.33 1.0\n Ca Ca3 1 0.34 0.34 0.67 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n N N0 1 0.85 0.85 0.71 1.0\n N N1 1 0.15 0.15 0.29 1.0\n", "composition": "Ca2N2Zn", "crystal_llm_rep": "3.6 3.6 6.8\n105 105 89\nCa\n0.66 0.66 0.33\nCa\n0.34 0.34 0.67\nZn\n0.00 0.00 0.00\nN\n0.85 0.85 0.71\nN\n0.15 0.15 0.29", "composition_energy": 0.738, "geometry_energy": 0.4}, {"mbid": "mb-log-gvrh-06617", "zmatrix": "Lu\nAg 1 5.0\nO 1 2.2 2 114\nO 1 2.2 3 180 2 171", "atoms_params": {}, "local_env": "R-3m\nAg (1a) [O][Ag][O]\nLu (1b) [O][Lu]([O])([O])([O])([O])[O]\nO (2c) [Ag]O[Lu].[Lu][Lu]", "cif_p1": "data_LuAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 6.56\n_cell_angle_alpha 74.89\n_cell_angle_beta 74.89\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuAgO2\n_chemical_formula_sum 'Lu1 Ag1 O2'\n_cell_volume 63.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n O O2 1 0.89 0.89 0.34 1.0\n O O3 1 0.11 0.11 0.66 1.0\n", "composition": "AgLuO2", "crystal_llm_rep": "3.4 3.4 6.6\n74 74 59\nLu\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.89 0.89 0.34\nO\n0.11 0.11 0.66", "composition_energy": 0.197, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-06619", "zmatrix": "Sm\nSm 1 4.8\nTi 1 3.4 2 92\nTi 2 3.4 1 92 3 180\nS 1 2.9 3 55 2 0\nS 2 2.9 4 55 1 0\nO 3 2.0 1 46 5 -108\nO 3 2.0 1 46 7 -143\nO 4 2.0 2 46 6 108\nO 4 2.0 2 46 9 143\nO 4 1.8 10 103 9 103", "atoms_params": {}, "local_env": "I4/mmm\nO (1b) [Ti]O[Ti]\nS (2e) O1[Sm]2S[Sm]345S672([Ti]21(O[Sm]6S4)O[Sm]7(O2)S5)[Sm]S3\nSm (2e) [O][Sm]([S])([S])([O])([O])[O].[S].[S].[S]\nTi (2e) [O][Ti]([O])([O])([O])[O]\nO (4g) [Sm]1O[Ti]2O[Sm]O[Ti](O1)O2", "cif_p1": "data_Sm2Ti2S2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 11.93\n_cell_angle_alpha 99.27\n_cell_angle_beta 99.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2Ti2S2O5\n_chemical_formula_sum 'Sm2 Ti2 S2 O5'\n_cell_volume 171.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm9 1 0.83 0.83 0.67 1.0\n Sm Sm10 1 0.17 0.17 0.33 1.0\n Ti Ti7 1 0.42 0.42 0.84 1.0\n Ti Ti8 1 0.58 0.58 0.16 1.0\n S S5 1 0.3 0.3 0.59 1.0\n S S6 1 0.7 0.7 0.41 1.0\n O O0 1 0.4 0.9 0.8 1.0\n O O1 1 0.9 0.4 0.8 1.0\n O O2 1 0.6 0.1 0.2 1.0\n O O3 1 0.1 0.6 0.2 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", "composition": "O5S2Sm2Ti2", "crystal_llm_rep": "3.8 3.8 11.9\n99 99 90\nSm\n0.83 0.83 0.67\nSm\n0.17 0.17 0.33\nTi\n0.42 0.42 0.84\nTi\n0.58 0.58 0.16\nS\n0.30 0.30 0.59\nS\n0.70 0.70 0.41\nO\n0.40 0.90 0.80\nO\n0.90 0.40 0.80\nO\n0.60 0.10 0.20\nO\n0.10 0.60 0.20\nO\n0.50 0.50 0.00", "composition_energy": 0.8980000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06620", "zmatrix": "Ta\nTa 1 3.3\nTa 1 5.0 2 142\nTa 1 3.2 3 41 2 0\nNi 4 2.9 1 57 3 38\nNi 1 2.9 4 57 2 -38\nNi 1 2.9 2 55 5 -38\nNi 4 2.9 3 55 6 38\nGe 5 2.4 7 32 1 110\nGe 5 2.3 8 27 1 -54\nGe 6 2.4 8 32 4 -110\nGe 6 2.3 7 27 4 54", "atoms_params": {}, "local_env": "Pnma\nGe (4c) [Ni]12[Ge@]34[Ni@@]56[Ta]782[Ta]291[Ni@@]13[Ta]3%109[Ni]472[Ta]583[Ta@@]61%10\nTa (4c) [Ni]1[Ge@@]23[Ni][Ge@]45[Ta]6783[Ge@]31[Ni]1[Ge@@]97[Ni]2[Ta@]24[Ta]419[Ge@]8([Ni]63)[Ni@]524\nNi (4c) [Ta]12[Ta]345[Ge@]61[Ta@]14[Ta]475[Ge@]23[Ni]2356[Ta]681[Ge@]42[Ta]736[Ge]58", "cif_p1": "data_TaNiGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 6.3\n_cell_length_c 7.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaNiGe\n_chemical_formula_sum 'Ta4 Ni4 Ge4'\n_cell_volume 171.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta8 1 0.25 0.52 0.68 1.0\n Ta Ta9 1 0.25 0.02 0.82 1.0\n Ta Ta10 1 0.75 0.98 0.18 1.0\n Ta Ta11 1 0.75 0.48 0.32 1.0\n Ni Ni0 1 0.75 0.84 0.57 1.0\n Ni Ni1 1 0.25 0.16 0.43 1.0\n Ni Ni2 1 0.75 0.34 0.93 1.0\n Ni Ni3 1 0.25 0.66 0.07 1.0\n Ge Ge4 1 0.75 0.72 0.88 1.0\n Ge Ge5 1 0.25 0.78 0.38 1.0\n Ge Ge6 1 0.25 0.28 0.12 1.0\n Ge Ge7 1 0.75 0.22 0.62 1.0\n", "composition": "Ge4Ni4Ta4", "crystal_llm_rep": "3.8 6.3 7.2\n90 90 90\nTa\n0.25 0.52 0.68\nTa\n0.25 0.02 0.82\nTa\n0.75 0.98 0.18\nTa\n0.75 0.48 0.32\nNi\n0.75 0.84 0.57\nNi\n0.25 0.16 0.43\nNi\n0.75 0.34 0.93\nNi\n0.25 0.66 0.07\nGe\n0.75 0.72 0.88\nGe\n0.25 0.78 0.38\nGe\n0.25 0.28 0.12\nGe\n0.75 0.22 0.62", "composition_energy": 1.9000000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06627", "zmatrix": "Ca\nGe 1 3.8\nGe 1 3.3 2 68\nPd 3 2.5 2 38 1 90\nPd 2 2.5 3 38 4 180", "atoms_params": {}, "local_env": "I4/mmm\nCa (1a) [Ca]1[Ge@]23[Ge]4[Pd@]56[Pd@]78[Ge@]91[Ge]1[Pd@]%10%11[Pd@@]2([Pd@]23[Ge]([Pd@]1%112)[Ge]1[Pd@@]79[Pd@@]451)[Ge]%10[Ge]68\nPd (2d) [Ca][Pd@@]12[Ge@]34[Pd]5672[Ge@]21[Ca][Ge@@]5([Pd]3)[Pd@@]17[Ge@@]6([Ca]4)[Pd]2[Ca]1\nGe (2e) [Ca]1[Ge@]23[Ca][Pd@@]45[Pd@]61[Pd]1[Ge@@]46[Pd]51([Ca]2)[Ca]3", "cif_p1": "data_Ca(GePd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 5.94\n_cell_angle_alpha 111.56\n_cell_angle_beta 111.56\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(GePd)2\n_chemical_formula_sum 'Ca1 Ge2 Pd2'\n_cell_volume 96.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.38 0.38 0.75 1.0\n Ge Ge2 1 0.62 0.62 0.25 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n Pd Pd4 1 0.75 0.25 0.5 1.0\n", "composition": "CaGe2Pd2", "crystal_llm_rep": "4.4 4.4 5.9\n111 111 90\nCa\n0.00 0.00 0.00\nGe\n0.38 0.38 0.75\nGe\n0.62 0.62 0.25\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50", "composition_energy": 1.092, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-06632", "zmatrix": "N\nN 1 6.4\nN 2 3.8 1 73\nN 3 3.8 2 60 1 80\nN 3 3.7 4 60 2 -70\nN 3 3.7 4 60 1 30\nN 1 3.7 2 30 4 -58\nN 1 3.7 2 30 3 58", "atoms_params": {}, "local_env": "Pa-3\nN (8c) N#N", "cif_p1": "data_N2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural N2\n_chemical_formula_sum N8\n_cell_volume 200.81\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n N N0 1 0.05 0.05 0.05 1.0\n N N1 1 0.45 0.95 0.55 1.0\n N N2 1 0.55 0.45 0.95 1.0\n N N3 1 0.95 0.55 0.45 1.0\n N N4 1 0.95 0.95 0.95 1.0\n N N5 1 0.55 0.05 0.45 1.0\n N N6 1 0.45 0.55 0.05 1.0\n N N7 1 0.05 0.45 0.55 1.0\n", "composition": "N8", "crystal_llm_rep": "5.9 5.9 5.9\n90 90 90\nN\n0.05 0.05 0.05\nN\n0.45 0.95 0.55\nN\n0.55 0.45 0.95\nN\n0.95 0.55 0.45\nN\n0.95 0.95 0.95\nN\n0.55 0.05 0.45\nN\n0.45 0.55 0.05\nN\n0.05 0.45 0.55", "composition_energy": 0.552, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-06639", "zmatrix": "Ga\nGa 1 4.1\nGa 2 4.3 1 122\nGa 1 4.2 2 62 3 -3\nTe 4 5.0 3 64 2 144\nTe 3 6.3 2 73 4 -174\nTe 6 4.2 3 70 2 180\nTe 2 2.7 6 19 3 144\nTe 3 2.6 6 20 7 32\nTe 4 4.8 1 68 5 -64", "atoms_params": {}, "local_env": "Cc\nTe (2a) [Ga][Te][Ga]\nTe (2a) [Ga][Te][Ga].[Ga]\nTe (2a) [Ga][Te][Ga].[Ga]\nGa (2a) [Te][Ga]([Te])[Te].[Te]\nGa (2a) [Te][Ga]([Te])[Te].[Te]", "cif_p1": "data_Ga2Te3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.57\n_cell_length_b 12.81\n_cell_length_c 7.36\n_cell_angle_alpha 30.48\n_cell_angle_beta 54.04\n_cell_angle_gamma 59.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2Te3\n_chemical_formula_sum 'Ga4 Te6'\n_cell_volume 331.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.12 1.0 0.24 1.0\n Ga Ga1 1 0.12 0.67 0.26 1.0\n Ga Ga2 1 0.62 0.33 0.24 1.0\n Ga Ga3 1 0.62 0.66 0.27 1.0\n Te Te4 1 0.98 0.0 1.0 1.0\n Te Te5 1 0.01 0.33 0.03 1.0\n Te Te6 1 0.51 0.01 0.0 1.0\n Te Te7 1 0.01 0.65 0.01 1.0\n Te Te8 1 0.48 0.33 0.01 1.0\n Te Te9 1 0.51 0.68 0.96 1.0\n", "composition": "Ga4Te6", "crystal_llm_rep": "8.6 12.8 7.4\n30 54 59\nGa\n0.12 1.00 0.24\nGa\n0.12 0.67 0.26\nGa\n0.62 0.33 0.24\nGa\n0.62 0.66 0.27\nTe\n0.98 0.00 1.00\nTe\n0.01 0.33 0.03\nTe\n0.51 0.01 0.00\nTe\n0.01 0.65 0.01\nTe\n0.48 0.33 0.01\nTe\n0.51 0.68 0.96", "composition_energy": 4.048, "geometry_energy": 0.9}, {"mbid": "mb-log-gvrh-06642", "zmatrix": "Zr\nZr 1 3.4\nSi 1 2.8 2 52\nSi 2 2.8 1 52 3 180", "atoms_params": {}, "local_env": "Cmcm\nZr (2c) [Si]1[Si]2[Zr@]34[Zr@@]56[Si]1[Zr]1782[Si]245[Zr@]43[Si]8[Si]1[Si]7[Zr@]624\nSi (2c) [Zr]12345[Zr]678[Zr]9%101[Zr]1%112[Si]2%12%134[Si]436[Zr]3512[Zr]184[Si]79%12[Zr]%10%11%1331", "cif_p1": "data_ZrSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.79\n_cell_length_c 5.33\n_cell_angle_alpha 110.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSi\n_chemical_formula_sum 'Zr2 Si2'\n_cell_volume 71.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.25 0.36 0.71 1.0\n Zr Zr3 1 0.75 0.64 0.29 1.0\n Si Si0 1 0.25 0.08 0.16 1.0\n Si Si1 1 0.75 0.92 0.84 1.0\n", "composition": "Si2Zr2", "crystal_llm_rep": "3.8 3.8 5.3\n110 90 90\nZr\n0.25 0.36 0.71\nZr\n0.75 0.64 0.29\nSi\n0.25 0.08 0.16\nSi\n0.75 0.92 0.84", "composition_energy": 0.4087572815533981, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-06655", "zmatrix": "W\nW 1 3.8\nW 2 3.9 1 94\nW 3 3.8 1 43 2 180\nO 1 1.9 2 6 4 -90\nO 2 1.9 5 90 1 -4\nO 1 1.9 5 90 6 -7\nO 5 3.4 1 96 2 180\nO 4 2.1 3 86 1 180\nO 2 1.8 3 0 6 0\nO 2 2.1 5 86 6 -86\nO 4 1.8 1 0 7 0\nO 3 4.1 4 62 9 -90\nO 3 1.9 10 86 4 84\nO 4 1.9 9 86 12 0\nO 3 1.9 4 6 9 -90", "atoms_params": {}, "local_env": "P4/ncc\nW (4c) [O][W]([O])([O])([O])([O])[O]\nO (4c) [W]O[W]\nO (8f) [W]O[W]", "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 7.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W4 O12'\n_cell_volume 229.11\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W12 1 0.25 0.25 0.77 1.0\n W W13 1 0.75 0.75 0.73 1.0\n W W14 1 0.75 0.75 0.23 1.0\n W W15 1 0.25 0.25 0.27 1.0\n O O0 1 0.47 0.53 0.75 1.0\n O O1 1 0.97 0.47 0.75 1.0\n O O2 1 0.53 0.03 0.75 1.0\n O O3 1 0.03 0.97 0.75 1.0\n O O4 1 0.25 0.25 0.0 1.0\n O O5 1 0.75 0.75 0.5 1.0\n O O6 1 0.75 0.75 1.0 1.0\n O O7 1 0.25 0.25 0.5 1.0\n O O8 1 0.97 0.03 0.25 1.0\n O O9 1 0.47 0.97 0.25 1.0\n O O10 1 0.03 0.53 0.25 1.0\n O O11 1 0.53 0.47 0.25 1.0\n", "composition": "O12W4", "crystal_llm_rep": "5.4 5.4 7.8\n90 90 90\nW\n0.25 0.25 0.77\nW\n0.75 0.75 0.73\nW\n0.75 0.75 0.23\nW\n0.25 0.25 0.27\nO\n0.47 0.53 0.75\nO\n0.97 0.47 0.75\nO\n0.53 0.03 0.75\nO\n0.03 0.97 0.75\nO\n0.25 0.25 0.00\nO\n0.75 0.75 0.50\nO\n0.75 0.75 1.00\nO\n0.25 0.25 0.50\nO\n0.97 0.03 0.25\nO\n0.47 0.97 0.25\nO\n0.03 0.53 0.25\nO\n0.53 0.47 0.25", "composition_energy": 0.9880000000000004, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-06679", "zmatrix": "Nd\nNd 1 4.8\nNd 1 4.2 2 65\nNd 2 4.2 1 65 3 -180\nSe 2 3.2 4 91 1 109\nSe 1 3.0 4 37 2 133\nSe 2 3.0 3 37 5 -34\nSe 2 3.0 1 38 4 -53\nSe 3 3.0 1 89 7 139\nSe 1 3.0 2 38 3 53\nSe 1 3.2 10 74 6 -74\nSe 4 3.0 8 76 5 49", "atoms_params": {}, "local_env": "P2_1/c\nSe (4e) [Se]1[Nd]2[Nd]345[Se][Nd@@]61[Se][Nd@@]5([Nd@]2([Se]6)[Se]4)[Se]3\nSe (4e) [Se]1[Nd]2[Se][Nd]3[Nd]1[Se][Nd]2[Se][Se]3\nNd (4e) [Se][Nd]1([Se])([Se])([Se])[Se][Se]1.[Se].[Se].[Se]", "cif_p1": "data_NdSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 8.44\n_cell_length_c 8.55\n_cell_angle_alpha 89.8\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSe2\n_chemical_formula_sum 'Nd4 Se8'\n_cell_volume 303.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.28 0.37 0.27 1.0\n Nd Nd1 1 0.72 0.63 0.73 1.0\n Nd Nd2 1 0.22 0.87 0.27 1.0\n Nd Nd3 1 0.78 0.13 0.73 1.0\n Se Se4 1 0.19 0.62 1.0 1.0\n Se Se5 1 0.76 0.13 0.37 1.0\n Se Se6 1 0.24 0.87 0.63 1.0\n Se Se7 1 0.26 0.37 0.63 1.0\n Se Se8 1 0.69 0.88 0.0 1.0\n Se Se9 1 0.74 0.63 0.37 1.0\n Se Se10 1 0.81 0.38 0.0 1.0\n Se Se11 1 0.31 0.12 1.0 1.0\n", "composition": "Nd4Se8", "crystal_llm_rep": "4.2 8.4 8.6\n89 90 90\nNd\n0.28 0.37 0.27\nNd\n0.72 0.63 0.73\nNd\n0.22 0.87 0.27\nNd\n0.78 0.13 0.73\nSe\n0.19 0.62 1.00\nSe\n0.76 0.13 0.37\nSe\n0.24 0.87 0.63\nSe\n0.26 0.37 0.63\nSe\n0.69 0.88 0.00\nSe\n0.74 0.63 0.37\nSe\n0.81 0.38 0.00\nSe\n0.31 0.12 1.00", "composition_energy": 2.3679999999999994, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06681", "zmatrix": "Ho\nHo 1 4.3\nGa 1 3.0 2 47\nGa 1 3.0 2 47 3 -102\nGa 1 3.0 3 69 4 75\nGa 4 2.8 2 61 1 62\nGa 3 2.8 2 61 1 -62\nGa 2 3.0 7 69 6 75", "atoms_params": {}, "local_env": "P6_3/mmc\nHo (2d) [Ga]12[Ga]3[Ga]1[Ho]14([Ga]23)([Ga]2[Ga]3[Ga]1[Ga]23)[Ga]1[Ga]2[Ga]4[Ga]12\nGa (6h) [Ga]12[Ga]3[Ga]1[Ga]([Ga]23)[Ho]123[Ga]4[Ho]5673[Ga]1[Ho@@]12[Ga]6[Ho@]71[Ga]45", "cif_p1": "data_HoGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.25\n_cell_length_b 6.25\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoGa3\n_chemical_formula_sum 'Ho2 Ga6'\n_cell_volume 155.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.33 0.67 0.75 1.0\n Ho Ho1 1 0.67 0.33 0.25 1.0\n Ga Ga2 1 0.15 0.3 0.25 1.0\n Ga Ga3 1 0.7 0.85 0.25 1.0\n Ga Ga4 1 0.15 0.85 0.25 1.0\n Ga Ga5 1 0.85 0.7 0.75 1.0\n Ga Ga6 1 0.3 0.15 0.75 1.0\n Ga Ga7 1 0.85 0.15 0.75 1.0\n", "composition": "Ga6Ho2", "crystal_llm_rep": "6.3 6.3 4.6\n90 90 120\nHo\n0.33 0.67 0.75\nHo\n0.67 0.33 0.25\nGa\n0.15 0.30 0.25\nGa\n0.70 0.85 0.25\nGa\n0.15 0.85 0.25\nGa\n0.85 0.70 0.75\nGa\n0.30 0.15 0.75\nGa\n0.85 0.15 0.75", "composition_energy": 2.504, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06683", "zmatrix": "Sr\nSr 1 5.2\nCo 1 3.3 2 86\nCl 3 2.8 1 60 2 0\nCl 2 3.1 1 35 4 -180\nO 3 2.0 1 52 4 -116\nO 1 2.6 6 67 3 -148", "atoms_params": {}, "local_env": "I4/mmm\nCo (1a) [O][Co]([O])([O])[O].[Cl].[Cl]\nO (2c) [Co]O[Co]12([Sr][Sr]2)[Sr][Sr]1\nSr (2e) [O][Sr][O].[O].[O].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (2e) [Sr][Co]1[Sr][Sr]1.Cl[Sr]Cl.Cl[Sr].[Cl].[Cl]", "cif_p1": "data_Sr2Co(ClO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 8.2\n_cell_angle_alpha 104.47\n_cell_angle_beta 104.47\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2Co(ClO)2\n_chemical_formula_sum 'Sr2 Co1 Cl2 O2'\n_cell_volume 128.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr5 1 0.61 0.61 0.21 1.0\n Sr Sr6 1 0.39 0.39 0.79 1.0\n Co Co4 1 0.0 0.0 0.0 1.0\n Cl Cl2 1 0.18 0.18 0.36 1.0\n Cl Cl3 1 0.82 0.82 0.64 1.0\n O O0 1 0.5 0.0 0.0 1.0\n O O1 1 1.0 0.5 0.0 1.0\n", "composition": "Cl2CoO2Sr2", "crystal_llm_rep": "4.1 4.1 8.2\n104 104 89\nSr\n0.61 0.61 0.21\nSr\n0.39 0.39 0.79\nCo\n0.00 0.00 0.00\nCl\n0.18 0.18 0.36\nCl\n0.82 0.82 0.64\nO\n0.50 0.00 0.00\nO\n1.00 0.50 0.00", "composition_energy": 1.058, "geometry_energy": 0.7142857142857143}, {"mbid": "mb-log-gvrh-06689", "zmatrix": "V\nPd 1 2.8\nPd 2 2.7 1 60\nPd 1 2.7 3 60 2 71", "atoms_params": {}, "local_env": "I4/mmm\nV (1a) [Pd@@]123[Pd@]45[Pd]673[V]389%10[Pd]%11%121[Pd]123[Pd@@]26[Pd@]31[Pd]19%12[Pd@@]4%11[Pd]458[Pd]7%102[Pd@]314\nPd (1b) [Pd@]123[Pd@]45[V]673[Pd]389%10[V]%11%122[Pd@@]21[Pd]158[V]543[Pd@]37[Pd]6%10%12[Pd@]4%11[V]921[Pd@@]534\nPd (2d) [V]1234[Pd]567[Pd@]83[V@@]39[Pd@@]%102[Pd]2%111[Pd]1%1245[Pd]43%10[V@@]3%11[Pd@]62[V@@]27[Pd]891[Pd]%12432", "cif_p1": "data_VPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 4.79\n_cell_angle_alpha 113.91\n_cell_angle_beta 113.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPd3\n_chemical_formula_sum 'V1 Pd3'\n_cell_volume 59.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.25 0.75 0.5 1.0\n Pd Pd2 1 0.75 0.25 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", "composition": "Pd3V", "crystal_llm_rep": "3.9 3.9 4.8\n113 113 90\nV\n0.00 0.00 0.00\nPd\n0.25 0.75 0.50\nPd\n0.75 0.25 0.50\nPd\n0.50 0.50 0.00", "composition_energy": 0.16, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-06693", "zmatrix": "Nb\nNb 1 7.1\nNb 2 7.3 1 164\nNb 3 7.3 2 148 1 180\nSe 4 5.7 3 143 2 -180\nSe 4 2.6 3 44 5 -74\nSe 2 2.6 3 44 1 74\nSe 1 2.6 2 50 7 -60\nSe 4 2.6 6 80 5 -20\nSe 2 2.6 7 80 8 20\nSe 3 2.6 7 43 2 53\nSe 3 2.6 11 80 6 -20", "atoms_params": {}, "local_env": "P-6m2\nNb (1a) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nNb (1d) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nNb (2g) [Se][Nb]([Se])([Se])([Se])([Se])[Se]\nSe (2g) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nSe (2h) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nSe (2i) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]\nSe (2i) [Se][Nb]1([Se])[Nb]2([Nb]1([Se]2)([Se])[Se])([Se])[Se]", "cif_p1": "data_NbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 28.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSe2\n_chemical_formula_sum 'Nb4 Se8'\n_cell_volume 298.16\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.0 0.0 0.25 1.0\n Nb Nb2 1 0.33 0.67 0.5 1.0\n Nb Nb3 1 0.0 0.0 0.75 1.0\n Se Se4 1 0.33 0.67 0.94 1.0\n Se Se5 1 0.67 0.33 0.69 1.0\n Se Se6 1 0.67 0.33 0.31 1.0\n Se Se7 1 0.33 0.67 0.06 1.0\n Se Se8 1 0.67 0.33 0.81 1.0\n Se Se9 1 0.67 0.33 0.19 1.0\n Se Se10 1 0.0 0.0 0.44 1.0\n Se Se11 1 0.0 0.0 0.56 1.0\n", "composition": "Nb4Se8", "crystal_llm_rep": "3.5 3.5 28.2\n90 90 120\nNb\n0.00 0.00 0.00\nNb\n0.00 0.00 0.25\nNb\n0.33 0.67 0.50\nNb\n0.00 0.00 0.75\nSe\n0.33 0.67 0.94\nSe\n0.67 0.33 0.69\nSe\n0.67 0.33 0.31\nSe\n0.33 0.67 0.06\nSe\n0.67 0.33 0.81\nSe\n0.67 0.33 0.19\nSe\n0.00 0.00 0.44\nSe\n0.00 0.00 0.56", "composition_energy": 2.5639999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06719", "zmatrix": "Y\nY 1 5.7\nCu 2 3.5 1 144\nCu 1 3.5 2 36 3 -60\nO 4 1.8 2 36 3 -35\nO 3 1.8 2 144 5 129\nO 4 1.8 1 36 5 180\nO 3 1.8 2 36 5 -51", "atoms_params": {}, "local_env": "P6_3/mmc\nY (2a) [O][Y]([O])([O])([O])([O])[O]\nCu (2c) [O][Cu][O]\nO (4f) [Cu]O[Y].[Y][Y]", "cif_p1": "data_YCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 11.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCuO2\n_chemical_formula_sum 'Y2 Cu2 O4'\n_cell_volume 125.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y6 1 0.0 0.0 0.0 1.0\n Y Y7 1 0.0 0.0 0.5 1.0\n Cu Cu4 1 0.67 0.33 0.75 1.0\n Cu Cu5 1 0.33 0.67 0.25 1.0\n O O0 1 0.33 0.67 0.41 1.0\n O O1 1 0.67 0.33 0.91 1.0\n O O2 1 0.33 0.67 0.09 1.0\n O O3 1 0.67 0.33 0.59 1.0\n", "composition": "Cu2O4Y2", "crystal_llm_rep": "3.6 3.6 11.4\n90 90 120\nY\n0.00 0.00 0.00\nY\n0.00 0.00 0.50\nCu\n0.67 0.33 0.75\nCu\n0.33 0.67 0.25\nO\n0.33 0.67 0.41\nO\n0.67 0.33 0.91\nO\n0.33 0.67 0.09\nO\n0.67 0.33 0.59", "composition_energy": 0.394, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06721", "zmatrix": "Na\nNa 1 3.2\nNa 1 4.4 2 96\nNa 2 3.2 1 60 3 94\nBr 1 3.0 3 48 2 -150\nBr 3 3.0 1 48 2 -30\nO 2 2.3 4 45 1 -55", "atoms_params": {}, "local_env": "I4/mmm\nO (1a) [Na]O[Na].[Na][Na].[Na].[Na]\nNa (2c) [O][Na].[O]\nBr (2e) [Na][Na].[Na][Na].[Na]Br.[Na].[Na].[Na].[Na]\nNa (2e) [O][Na].[Br]", "cif_p1": "data_Na4Br2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 8.21\n_cell_angle_alpha 106.14\n_cell_angle_beta 106.14\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4Br2O\n_chemical_formula_sum 'Na4 Br2 O1'\n_cell_volume 157.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.15 0.15 0.3 1.0\n Na Na2 1 0.0 0.5 0.0 1.0\n Na Na3 1 0.85 0.85 0.7 1.0\n Na Na4 1 0.5 0.0 0.0 1.0\n Br Br5 1 0.35 0.35 0.7 1.0\n Br Br6 1 0.65 0.65 0.3 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", "composition": "Br2Na4O", "crystal_llm_rep": "4.6 4.6 8.2\n106 106 89\nNa\n0.15 0.15 0.30\nNa\n0.00 0.50 0.00\nNa\n0.85 0.85 0.70\nNa\n0.50 0.00 0.00\nBr\n0.35 0.35 0.70\nBr\n0.65 0.65 0.30\nO\n0.00 0.00 0.00", "composition_energy": 0.6819999999999999, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-06722", "zmatrix": "Mo\nMo 1 7.7\nS 1 2.4 2 116\nS 2 2.4 1 36 3 180\nS 1 2.4 3 81 4 0\nS 2 2.4 4 81 5 -180", "atoms_params": {}, "local_env": "P6_3/mmc\nMo (2c) [S][Mo]([S])([S])([S])([S])[S]\nS (4f) [S][Mo]12([S])[S]3[Mo]1([Mo]23([S])[S])([S])[S]", "cif_p1": "data_MoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 14.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoS2\n_chemical_formula_sum 'Mo2 S4'\n_cell_volume 131.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo4 1 0.67 0.33 0.75 1.0\n Mo Mo5 1 0.33 0.67 0.25 1.0\n S S0 1 0.33 0.67 0.86 1.0\n S S1 1 0.67 0.33 0.36 1.0\n S S2 1 0.33 0.67 0.64 1.0\n S S3 1 0.67 0.33 0.14 1.0\n", "composition": "Mo2S4", "crystal_llm_rep": "3.2 3.2 14.9\n90 90 119\nMo\n0.67 0.33 0.75\nMo\n0.33 0.67 0.25\nS\n0.33 0.67 0.86\nS\n0.67 0.33 0.36\nS\n0.33 0.67 0.64\nS\n0.67 0.33 0.14", "composition_energy": 1.2080000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06726", "zmatrix": "Li\nSi 1 3.1\nB 1 2.8 2 56\nO 3 1.5 2 89 1 -165\nO 2 3.2 4 72 3 112\nO 1 2.1 3 109 2 -153\nO 3 1.5 2 27 1 -28", "atoms_params": {}, "local_env": "I-4\nSi (1a) [O][Si]([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O]\nB (1d) [O][B]([O])([O])[O]\nO (4g) [B]O[Si].[Li]", "cif_p1": "data_LiSiBO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.67\n_cell_angle_alpha 118.48\n_cell_angle_beta 118.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSiBO4\n_chemical_formula_sum 'Li1 Si1 B1 O4'\n_cell_volume 68.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Si Si6 1 0.0 0.0 0.0 1.0\n B B1 1 0.25 0.75 0.5 1.0\n O O2 1 0.14 0.72 0.74 1.0\n O O3 1 0.6 0.02 0.74 1.0\n O O4 1 0.98 0.86 0.26 1.0\n O O5 1 0.28 0.4 0.26 1.0\n", "composition": "BLiO4Si", "crystal_llm_rep": "4.5 4.5 4.7\n118 118 89\nLi\n0.50 0.50 0.00\nSi\n0.00 0.00 0.00\nB\n0.25 0.75 0.50\nO\n0.14 0.72 0.74\nO\n0.60 0.02 0.74\nO\n0.98 0.86 0.26\nO\n0.28 0.40 0.26", "composition_energy": 0.5803786407766991, "geometry_energy": 0.7142857142857143}, {"mbid": "mb-log-gvrh-06728", "zmatrix": "Mn\nMn 1 4.9\nP 1 3.9 2 51\nP 2 3.9 1 51 3 180\nP 1 2.2 4 30 2 -114\nP 2 2.2 3 30 1 114\nP 4 2.2 2 29 6 42\nP 3 2.2 1 29 5 -42\nP 7 2.2 1 34 5 141\nP 8 2.2 2 34 6 -141", "atoms_params": {}, "local_env": "P-1\nMn (2i) [P][Mn]([P])([P])([P])([P])[P]\nP (2i) [P][P]([Mn])([Mn])[P]\nP (2i) [P][P]([Mn])([P])[P]\nP (2i) [P][P]([Mn])([P])[P]\nP (2i) [P][P]1([P])[Mn][Mn]1", "cif_p1": "data_MnP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11\n_cell_length_b 5.84\n_cell_length_c 5.87\n_cell_angle_alpha 107.34\n_cell_angle_beta 115.84\n_cell_angle_gamma 93.75\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnP4\n_chemical_formula_sum 'Mn2 P8'\n_cell_volume 146.39\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn8 1 0.79 0.28 0.78 1.0\n Mn Mn9 1 0.21 0.72 0.22 1.0\n P P0 1 0.4 0.8 0.95 1.0\n P P1 1 0.6 0.2 0.05 1.0\n P P2 1 0.94 0.3 0.49 1.0\n P P3 1 0.06 0.7 0.51 1.0\n P P4 1 0.25 0.33 0.12 1.0\n P P5 1 0.75 0.67 0.88 1.0\n P P6 1 0.3 0.15 0.42 1.0\n P P7 1 0.7 0.85 0.58 1.0\n", "composition": "Mn2P8", "crystal_llm_rep": "5.1 5.8 5.9\n107 115 93\nMn\n0.79 0.28 0.78\nMn\n0.21 0.72 0.22\nP\n0.40 0.80 0.95\nP\n0.60 0.20 0.05\nP\n0.94 0.30 0.49\nP\n0.06 0.70 0.51\nP\n0.25 0.33 0.12\nP\n0.75 0.67 0.88\nP\n0.30 0.15 0.42\nP\n0.70 0.85 0.58", "composition_energy": 2.466, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06742", "zmatrix": "W\nW 1 5.5\nW 2 5.3 1 59\nW 1 5.3 2 59 3 -74\nO 1 1.8 4 46 3 -57\nO 4 1.8 5 66 2 -48\nO 2 1.8 6 66 3 48\nO 3 1.8 7 66 5 -66\nO 2 1.9 6 29 7 -178\nO 7 2.7 3 71 2 132\nO 4 1.9 5 29 6 178\nO 1 1.9 8 29 5 -178\nO 3 1.9 10 28 7 52\nO 9 2.7 6 61 2 123\nO 12 2.7 8 61 1 123\nO 11 2.7 5 61 4 -123", "atoms_params": {}, "local_env": "P-42_1m\nW (4e) [O][W]([O])([O])([O])([O])[O]\nO (4e) [W]O[W]\nO (8f) [W]O[W]", "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 7.7\n_cell_length_c 7.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W4 O12'\n_cell_volume 231.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.04 0.24 0.26 1.0\n W W1 1 0.04 0.76 0.74 1.0\n W W2 1 0.96 0.26 0.76 1.0\n W W3 1 0.96 0.74 0.24 1.0\n O O4 1 0.51 0.24 0.26 1.0\n O O5 1 0.49 0.74 0.24 1.0\n O O6 1 0.51 0.76 0.74 1.0\n O O7 1 0.49 0.26 0.76 1.0\n O O8 1 0.0 0.75 0.5 1.0\n O O9 1 1.0 0.75 1.0 1.0\n O O10 1 1.0 0.5 0.25 1.0\n O O11 1 0.0 0.25 0.5 1.0\n O O12 1 1.0 0.5 0.75 1.0\n O O13 1 0.0 1.0 0.25 1.0\n O O14 1 0.0 0.0 0.75 1.0\n O O15 1 1.0 0.25 0.0 1.0\n", "composition": "O12W4", "crystal_llm_rep": "3.9 7.7 7.7\n89 90 90\nW\n0.04 0.24 0.26\nW\n0.04 0.76 0.74\nW\n0.96 0.26 0.76\nW\n0.96 0.74 0.24\nO\n0.51 0.24 0.26\nO\n0.49 0.74 0.24\nO\n0.51 0.76 0.74\nO\n0.49 0.26 0.76\nO\n0.00 0.75 0.50\nO\n1.00 0.75 1.00\nO\n1.00 0.50 0.25\nO\n0.00 0.25 0.50\nO\n1.00 0.50 0.75\nO\n0.00 1.00 0.25\nO\n0.00 0.00 0.75\nO\n1.00 0.25 0.00", "composition_energy": 0.9880000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06747", "zmatrix": "Ti\nTi 1 8.4\nTi 1 4.8 2 29\nPd 1 2.6 3 33 2 -180\nPd 3 2.7 2 30 4 0\nPd 3 2.7 5 61 1 0\nPd 2 2.6 5 63 3 0\nPd 4 2.8 1 63 6 180", "atoms_params": {}, "local_env": "P4/mmm\nPd (1a) [Ti]12345[Pd]6789[Pd]%10%111[Ti]1%12%135[Pd@]53[Ti]3%142[Pd@@]24[Ti]47%10[Ti]7%10%142[Pd]263[Ti]39%125[Pd@@]5%13[Ti]68%111[Ti]7235[Pd@@]4%106\nTi (1b) [Pd]1[Pd]2[Pd]34[Pd]5[Ti]6782[Pd]([Pd]1([Pd]5)[Pd]6[Pd]37)[Pd]48\nPd (2g) [Pd]1[Ti]23[Pd][Ti]456[Pd]789%10[Ti]%11%121[Ti]48([Pd]2)[Pd]6%10%12[Ti]59%11[Pd]37\nTi (2h) [Pd]1[Pd]2[Pd]345[Ti]6782[Pd]([Ti]1([Pd][Pd]47)[Pd][Pd]36)[Pd]58\nPd (2h) [Pd]1[Ti]234[Pd][Ti]567[Ti]891[Pd]1%1045[Pd]468[Ti]91([Pd]2)[Ti]7%104[Pd]3", "cif_p1": "data_Ti3Pd5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.31\n_cell_length_b 3.31\n_cell_length_c 11.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Pd5\n_chemical_formula_sum 'Ti3 Pd5'\n_cell_volume 126.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.14 1.0\n Ti Ti1 1 0.5 0.5 0.86 1.0\n Ti Ti2 1 0.0 0.0 0.5 1.0\n Pd Pd3 1 0.0 0.0 0.24 1.0\n Pd Pd4 1 0.5 0.5 0.62 1.0\n Pd Pd5 1 0.5 0.5 0.38 1.0\n Pd Pd6 1 0.0 0.0 0.76 1.0\n Pd Pd7 1 0.0 0.0 0.0 1.0\n", "composition": "Pd5Ti3", "crystal_llm_rep": "3.3 3.3 11.5\n90 90 90\nTi\n0.50 0.50 0.14\nTi\n0.50 0.50 0.86\nTi\n0.00 0.00 0.50\nPd\n0.00 0.00 0.24\nPd\n0.50 0.50 0.62\nPd\n0.50 0.50 0.38\nPd\n0.00 0.00 0.76\nPd\n0.00 0.00 0.00", "composition_energy": 0.291, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06750", "zmatrix": "Ba\nTi 1 3.6\nO 2 1.9 1 123\nO 2 1.9 3 98 1 -139\nO 2 2.0 1 50 3 65", "atoms_params": {}, "local_env": "Amm2\nO (1a) O1[Ti][Ba][Ti]1\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (2e) [Ti]O[Ti]", "cif_p1": "data_BaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.49\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTiO3\n_chemical_formula_sum 'Ba1 Ti1 O3'\n_cell_volume 67.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.01 0.99 1.0\n Ti Ti3 1 0.5 0.52 0.48 1.0\n O O0 1 0.5 0.49 0.03 1.0\n O O1 1 0.5 0.97 0.51 1.0\n O O2 1 0.0 0.48 0.52 1.0\n", "composition": "BaO3Ti", "crystal_llm_rep": "4.0 4.1 4.1\n90 90 90\nBa\n0.00 0.01 0.99\nTi\n0.50 0.52 0.48\nO\n0.50 0.49 0.03\nO\n0.50 0.97 0.51\nO\n0.00 0.48 0.52", "composition_energy": 0.5609999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-06760", "zmatrix": "Sr\nSr 1 6.5\nSr 1 4.7 2 93\nSr 2 4.7 3 52 1 -180\nZr 1 4.1 3 66 2 171\nZr 1 3.9 3 56 5 89\nZr 1 3.9 4 0 3 99\nZr 1 4.1 3 66 5 -82\nS 7 2.6 4 50 2 77\nS 6 5.0 7 61 4 35\nS 8 2.6 9 51 7 152\nS 6 2.6 7 15 1 -81\nS 6 2.6 5 17 3 0\nS 2 3.2 9 60 11 -46\nS 7 2.6 3 51 4 -19\nS 7 2.6 2 47 4 57\nS 7 2.6 8 17 3 0\nS 7 2.6 2 51 1 19\nS 6 2.6 3 51 12 -108\nS 2 3.0 4 42 9 -102", "atoms_params": {}, "local_env": "Pnma\nZr (4a) [S][Zr]([S])([S])([S])([S])[S]\nSr (4c) [S][Sr][S].[S].[S].[S].[S].[S].[S]\nS (4c) [Sr]S([Zr])([Zr])[Sr]\nS (8d) [Sr][S]([Zr])([Zr])([Sr])[Sr]", "cif_p1": "data_SrZrS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.79\n_cell_length_b 7.18\n_cell_length_c 9.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZrS3\n_chemical_formula_sum 'Sr4 Zr4 S12'\n_cell_volume 480.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr12 1 0.48 0.08 0.25 1.0\n Sr Sr13 1 0.98 0.42 0.75 1.0\n Sr Sr14 1 0.02 0.58 0.25 1.0\n Sr Sr15 1 0.52 0.92 0.75 1.0\n Zr Zr16 1 0.0 0.0 0.0 1.0\n Zr Zr17 1 0.5 0.5 0.0 1.0\n Zr Zr18 1 0.5 0.5 0.5 1.0\n Zr Zr19 1 0.0 0.0 0.5 1.0\n S S0 1 0.4 0.52 0.75 1.0\n S S1 1 0.9 0.98 0.25 1.0\n S S2 1 0.1 0.02 0.75 1.0\n S S3 1 0.6 0.48 0.25 1.0\n S S4 1 0.19 0.3 0.05 1.0\n S S5 1 0.69 0.2 0.95 1.0\n S S6 1 0.31 0.8 0.45 1.0\n S S7 1 0.81 0.7 0.55 1.0\n S S8 1 0.19 0.3 0.45 1.0\n S S9 1 0.69 0.2 0.55 1.0\n S S10 1 0.31 0.8 0.05 1.0\n S S11 1 0.81 0.7 0.95 1.0\n", "composition": "S12Sr4Zr4", "crystal_llm_rep": "6.8 7.2 9.8\n90 90 90\nSr\n0.48 0.08 0.25\nSr\n0.98 0.42 0.75\nSr\n0.02 0.58 0.25\nSr\n0.52 0.92 0.75\nZr\n0.00 0.00 0.00\nZr\n0.50 0.50 0.00\nZr\n0.50 0.50 0.50\nZr\n0.00 0.00 0.50\nS\n0.40 0.52 0.75\nS\n0.90 0.98 0.25\nS\n0.10 0.02 0.75\nS\n0.60 0.48 0.25\nS\n0.19 0.30 0.05\nS\n0.69 0.20 0.95\nS\n0.31 0.80 0.45\nS\n0.81 0.70 0.55\nS\n0.19 0.30 0.45\nS\n0.69 0.20 0.55\nS\n0.31 0.80 0.05\nS\n0.81 0.70 0.95", "composition_energy": 4.5040000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06769", "zmatrix": "Al\nF 1 1.8\nF 1 1.8 2 90\nF 1 1.8 2 90 3 90", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) F[Al](F)(F)(F)(F)F\nF (3d) F[Al].[Al]", "cif_p1": "data_AlF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlF3\n_chemical_formula_sum 'Al1 F3'\n_cell_volume 48.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n F F1 1 0.0 0.0 0.5 1.0\n F F2 1 0.0 0.5 0.0 1.0\n F F3 1 0.5 0.0 0.0 1.0\n", "composition": "AlF3", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nAl\n0.00 0.00 0.00\nF\n0.00 0.00 0.50\nF\n0.00 0.50 0.00\nF\n0.50 0.00 0.00", "composition_energy": 0.6550000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06793", "zmatrix": "Pb\nPb 1 8.4\nI 1 6.0 2 161\nI 2 3.3 1 48 3 -106\nI 1 3.3 3 55 4 0\nI 1 3.3 5 89 4 45", "atoms_params": {}, "local_env": "P6_3mc\nI (2a) I[Pb].[Pb].[Pb]\nPb (2b) I[Pb](I)(I)I.[I].[I]\nI (2b) I[Pb].[Pb].[Pb]", "cif_p1": "data_PbI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 15.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbI2\n_chemical_formula_sum 'Pb2 I4'\n_cell_volume 298.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.67 0.33 0.5 1.0\n Pb Pb1 1 0.33 0.67 0.0 1.0\n I I2 1 0.67 0.33 0.88 1.0\n I I3 1 0.0 0.0 0.12 1.0\n I I4 1 0.0 0.0 0.62 1.0\n I I5 1 0.33 0.67 0.38 1.0\n", "composition": "I4Pb2", "crystal_llm_rep": "4.7 4.7 15.8\n90 90 119\nPb\n0.67 0.33 0.50\nPb\n0.33 0.67 0.00\nI\n0.67 0.33 0.88\nI\n0.00 0.00 0.12\nI\n0.00 0.00 0.62\nI\n0.33 0.67 0.38", "composition_energy": 2.682, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06797", "zmatrix": "Cu\nCu 1 2.8\nI 2 4.8 1 120\nI 1 2.6 2 60 3 0", "atoms_params": {}, "local_env": "P3m1\nCu (1a) I[Cu][Cu]([Cu]I)I.[Cu]I\nI (1a) [Cu][Cu](I)([Cu])[Cu]\nCu (1b) I[Cu][Cu]([Cu]I)I.[Cu]I\nI (1b) [Cu][Cu](I)([Cu])[Cu]", "cif_p1": "data_CuI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 7.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuI\n_chemical_formula_sum 'Cu2 I2'\n_cell_volume 111.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.33 0.67 0.85 1.0\n Cu Cu1 1 0.0 0.0 0.66 1.0\n I I2 1 0.0 0.0 0.01 1.0\n I I3 1 0.33 0.67 0.5 1.0\n", "composition": "Cu2I2", "crystal_llm_rep": "4.2 4.2 7.4\n90 90 119\nCu\n0.33 0.67 0.85\nCu\n0.00 0.00 0.66\nI\n0.00 0.00 0.01\nI\n0.33 0.67 0.50", "composition_energy": 0.6880000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06801", "zmatrix": "Zn\nAg 1 2.8", "atoms_params": {}, "local_env": "Pm-3m\nAg (1a) [Zn]12[Ag@]34[Zn@]56[Ag@]72[Zn@@]28[Ag@@]91[Zn@@]14[Ag]4%1062[Zn@@]23[Ag@]35[Zn@@]7%10[Ag@@]58[Zn@@]94[Ag@@]12[Zn]35\nZn (1b) [Ag]12345[Zn@]67[Ag]89%104[Zn@]43[Ag]3%11%125[Zn]5%13%141[Ag]1%1568[Ag]68%16%14[Ag@]%14([Zn@@]23[Ag@@]75[Zn@@]%15%16%14)[Zn@@]%128[Ag]94%11%13[Zn@]%1016", "cif_p1": "data_ZnAg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 3.19\n_cell_length_c 3.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnAg\n_chemical_formula_sum 'Zn1 Ag1'\n_cell_volume 32.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.0 0.0 0.0 1.0\n", "composition": "AgZn", "crystal_llm_rep": "3.2 3.2 3.2\n90 90 90\nZn\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00", "composition_energy": 0.16, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-06802", "zmatrix": "Ni\nNi 1 3.7\nF 1 2.0 2 25\nF 2 2.0 3 90 1 -100\nF 2 2.0 3 80 4 -90\nF 2 2.0 5 90 3 90", "atoms_params": {}, "local_env": "Pnnm\nNi (2a) F[Ni](F)(F)(F)(F)F\nF (4g) F[Ni].[Ni].[Ni]", "cif_p1": "data_NiF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.12\n_cell_length_b 4.64\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiF2\n_chemical_formula_sum 'Ni2 F4'\n_cell_volume 68.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n F F2 1 0.0 0.29 0.32 1.0\n F F3 1 0.5 0.21 0.82 1.0\n F F4 1 0.0 0.71 0.68 1.0\n F F5 1 0.5 0.79 0.18 1.0\n", "composition": "F4Ni2", "crystal_llm_rep": "3.1 4.6 4.7\n90 90 90\nNi\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nF\n0.00 0.29 0.32\nF\n0.50 0.21 0.82\nF\n0.00 0.71 0.68\nF\n0.50 0.79 0.18", "composition_energy": 0.22999999999999998, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-06807", "zmatrix": "Li\nLi 1 7.4\nLi 2 4.3 1 54\nLi 1 4.3 2 54 3 -180\nIn 4 4.2 3 31 2 89\nIn 3 4.2 4 30 1 -89\nIn 1 4.2 6 60 3 55\nIn 5 4.2 2 60 4 55\nSe 2 2.6 8 36 5 -143\nSe 7 2.6 6 90 3 89\nSe 6 2.6 10 58 3 -107\nSe 3 2.6 2 35 6 35\nSe 2 2.6 12 109 9 120\nSe 1 2.6 6 36 7 37\nSe 4 2.6 6 36 9 -68\nSe 3 2.6 10 57 12 107", "atoms_params": {}, "local_env": "Pna2_1\nLi (4a) [Li][Se].[Se].[Se].[Se]\nSe (4a) [Li][Se][Li].[In].[In]\nSe (4a) [Li][Se][Li].[In].[In]\nIn (4a) [Se][In]([Se])[Se].[Se]", "cif_p1": "data_LiInSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.94\n_cell_length_b 7.34\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiInSe2\n_chemical_formula_sum 'Li4 In4 Se8'\n_cell_volume 436.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.59 0.88 1.0\n Li Li1 1 0.5 0.41 0.12 1.0\n Li Li2 1 0.5 0.91 0.38 1.0\n Li Li3 1 1.0 0.09 0.62 1.0\n In In12 1 1.0 0.58 0.37 1.0\n In In13 1 0.5 0.42 0.63 1.0\n In In14 1 0.5 0.92 0.87 1.0\n In In15 1 1.0 0.08 0.13 1.0\n Se Se4 1 0.62 0.08 0.13 1.0\n Se Se5 1 0.12 0.92 0.87 1.0\n Se Se6 1 0.12 0.42 0.63 1.0\n Se Se7 1 0.62 0.58 0.37 1.0\n Se Se8 1 0.13 0.42 0.12 1.0\n Se Se9 1 0.63 0.58 0.88 1.0\n Se Se10 1 0.63 0.08 0.62 1.0\n Se Se11 1 0.13 0.92 0.38 1.0\n", "composition": "In4Li4Se8", "crystal_llm_rep": "6.9 7.3 8.6\n90 90 90\nLi\n1.00 0.59 0.88\nLi\n0.50 0.41 0.12\nLi\n0.50 0.91 0.38\nLi\n1.00 0.09 0.62\nIn\n1.00 0.58 0.37\nIn\n0.50 0.42 0.63\nIn\n0.50 0.92 0.87\nIn\n1.00 0.08 0.13\nSe\n0.62 0.08 0.13\nSe\n0.12 0.92 0.87\nSe\n0.12 0.42 0.63\nSe\n0.62 0.58 0.37\nSe\n0.13 0.42 0.12\nSe\n0.63 0.58 0.88\nSe\n0.63 0.08 0.62\nSe\n0.13 0.92 0.38", "composition_energy": 4.824000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06833", "zmatrix": "Co\nAu 1 4.6\nO 1 1.9 2 108\nO 1 1.9 3 180 2 -33", "atoms_params": {}, "local_env": "R-3m\nAu (1a) [O][Au]123([O])[Au]4[Au]3[Au][Au]2[Au]1[Au]4\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co].[Co].[Au]", "cif_p1": "data_CoAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 6.37\n_cell_angle_alpha 76.75\n_cell_angle_beta 76.75\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAuO2\n_chemical_formula_sum 'Co1 Au1 O2'\n_cell_volume 45.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n O O2 1 0.89 0.89 0.34 1.0\n O O3 1 0.11 0.11 0.66 1.0\n", "composition": "AuCoO2", "crystal_llm_rep": "2.9 2.9 6.4\n76 76 60\nCo\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.89 0.89 0.34\nO\n0.11 0.11 0.66", "composition_energy": 0.173, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-06836", "zmatrix": "Ag\nAg 1 4.7\nI 2 2.9 1 36\nI 2 2.9 3 109 1 180", "atoms_params": {}, "local_env": "P6_3mc\nAg (2b) I[Ag](I)(I)I\nI (2b) [Ag]I.[Ag].[Ag].[Ag]", "cif_p1": "data_AgI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 7.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgI\n_chemical_formula_sum 'Ag2 I2'\n_cell_volume 146.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.33 0.67 0.0 1.0\n Ag Ag1 1 0.67 0.33 0.5 1.0\n I I2 1 0.33 0.67 0.38 1.0\n I I3 1 0.67 0.33 0.88 1.0\n", "composition": "Ag2I2", "crystal_llm_rep": "4.7 4.7 7.6\n90 90 120\nAg\n0.33 0.67 0.00\nAg\n0.67 0.33 0.50\nI\n0.33 0.67 0.38\nI\n0.67 0.33 0.88", "composition_energy": 0.75, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06852", "zmatrix": "Nd\nNd 1 6.0\nMn 1 3.3 2 26\nMn 3 2.8 2 64 1 0\nSi 3 2.4 4 54 2 77\nSi 4 2.4 3 54 1 -77\nSi 6 2.5 1 65 4 -141\nSi 5 2.5 2 65 3 141", "atoms_params": {}, "local_env": "Cmcm\nSi (2c) [Nd]1[Si]2345[Si]1([Nd]2)([Nd]3)[Nd]1[Si@@]25[Nd]3[Si]4[Nd@@]123\nMn (2c) [Nd]1[Si]234[Nd][Si]561[Mn]1789%104[Mn]2[Si]29([Mn]68)[Nd][Si]%10([Mn]31)([Mn]57)[Nd]2\nSi (2c) [Nd]1[Si]234[Si]5671[Mn@]18[Nd@@]93[Nd]3%104[Nd@@]42[Mn@]51[Mn]7%104[Mn]6893\nNd (2c) [Si]1[Si]2[Si]3[Mn@]45[Si]6[Si]1[Nd]1782[Si]2[Si@@]98[Mn@]34[Mn@@]39[Si@]7([Si]1[Si]2)[Mn@]563", "cif_p1": "data_NdMnSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 4.07\n_cell_length_c 9.03\n_cell_angle_alpha 103.04\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdMnSi2\n_chemical_formula_sum 'Nd2 Mn2 Si4'\n_cell_volume 142.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd6 1 0.25 0.9 0.8 1.0\n Nd Nd7 1 0.75 0.1 0.2 1.0\n Mn Mn4 1 0.75 0.75 0.5 1.0\n Mn Mn5 1 0.25 0.25 0.5 1.0\n Si Si0 1 0.25 0.68 0.36 1.0\n Si Si1 1 0.75 0.32 0.64 1.0\n Si Si2 1 0.75 0.46 0.93 1.0\n Si Si3 1 0.25 0.54 0.07 1.0\n", "composition": "Mn2Nd2Si4", "crystal_llm_rep": "4.0 4.1 9.0\n103 90 90\nNd\n0.25 0.90 0.80\nNd\n0.75 0.10 0.20\nMn\n0.75 0.75 0.50\nMn\n0.25 0.25 0.50\nSi\n0.25 0.68 0.36\nSi\n0.75 0.32 0.64\nSi\n0.75 0.46 0.93\nSi\n0.25 0.54 0.07", "composition_energy": 0.5875145631067962, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06857", "zmatrix": "Si\nSi 1 5.1\nSi 1 5.4 2 161\nSi 3 3.1 1 30 2 90\nSi 1 3.1 2 35 4 -60\nC 2 1.9 5 145 1 -180\nC 1 1.9 4 35 5 -35\nC 4 1.9 3 35 7 0\nC 5 1.9 1 35 7 -125\nC 2 1.9 5 35 6 0", "atoms_params": {}, "local_env": "P3m1\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nSi (1b) [C][Si]([C])([C])[C]\nC (1b) [Si]C([Si])([Si])[Si]\nSi (1c) [C][Si]([C])([C])[C]\nSi (1c) [C][Si]([C])([C])[C]\nC (1c) [Si]C([Si])([Si])[Si]\nC (1c) [Si]C([Si])([Si])[Si]", "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 12.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si5 C5'\n_cell_volume 104.89\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.67 0.33 0.4 1.0\n Si Si1 1 0.67 0.33 0.8 1.0\n Si Si2 1 0.0 0.0 0.0 1.0\n Si Si3 1 0.33 0.67 0.2 1.0\n Si Si4 1 0.0 0.0 0.6 1.0\n C C5 1 0.67 0.33 0.95 1.0\n C C6 1 0.33 0.67 0.35 1.0\n C C7 1 0.0 0.0 0.15 1.0\n C C8 1 0.67 0.33 0.55 1.0\n C C9 1 0.0 0.0 0.75 1.0\n", "composition": "C5Si5", "crystal_llm_rep": "3.1 3.1 12.7\n90 90 119\nSi\n0.67 0.33 0.40\nSi\n0.67 0.33 0.80\nSi\n0.00 0.00 0.00\nSi\n0.33 0.67 0.20\nSi\n0.00 0.00 0.60\nC\n0.67 0.33 0.95\nC\n0.33 0.67 0.35\nC\n0.00 0.00 0.15\nC\n0.67 0.33 0.55\nC\n0.00 0.00 0.75", "composition_energy": 1.201893203883495, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06863", "zmatrix": "Y\nCu 1 8.6\nO 1 6.8 2 180\nO 2 1.8 1 0 3 -90", "atoms_params": {}, "local_env": "R-3m\nCu (1a) [O][Cu][O]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (2c) [Cu]O[Y].[Y][Y]", "cif_p1": "data_YCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 6.09\n_cell_angle_alpha 34.04\n_cell_angle_beta 34.04\n_cell_angle_gamma 34.04\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCuO2\n_chemical_formula_sum 'Y1 Cu1 O2'\n_cell_volume 62.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y3 1 0.5 0.5 0.5 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n O O0 1 0.89 0.89 0.89 1.0\n O O1 1 0.11 0.11 0.11 1.0\n", "composition": "CuO2Y", "crystal_llm_rep": "6.1 6.1 6.1\n34 34 34\nY\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.89 0.89 0.89\nO\n0.11 0.11 0.11", "composition_energy": 0.197, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-06866", "zmatrix": "V\nV 1 3.9\nO 2 4.4 1 68\nF 2 2.0 1 14 3 -138\nF 2 2.0 3 22 4 121\nF 2 2.0 4 90 5 91\nF 1 2.0 4 85 3 -6\nF 3 2.7 5 62 6 54", "atoms_params": {}, "local_env": "P1\nF (1a) F[V](F)(F)F.F[V](F)(F)F\nV (1a) [O][V](F)(F)(F)(F)F\nV (1a) [O][V](F)(F)(F)(F)F\nF (1a) [O][V](F)(F)F.O=[V]\nF (1a) [O][V](F)(F)F.O=[V]\nF (1a) [O][V]F.F[V]\nF (1a) [O][V]F.F[V]\nO (1a) [V]O[V]", "cif_p1": "data_V2OF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 5.44\n_cell_length_c 5.23\n_cell_angle_alpha 118.6\n_cell_angle_beta 119.18\n_cell_angle_gamma 90.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2OF5\n_chemical_formula_sum 'V2 O1 F5'\n_cell_volume 107.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.69 0.99 0.33 1.0\n V V1 1 0.16 0.47 0.32 1.0\n O O2 1 0.97 0.21 0.39 1.0\n F F3 1 0.33 0.73 0.23 1.0\n F F4 1 0.39 0.21 0.2 1.0\n F F5 1 0.51 0.71 0.82 1.0\n F F6 1 0.91 0.73 0.43 1.0\n F F7 1 0.8 0.23 0.81 1.0\n", "composition": "F5OV2", "crystal_llm_rep": "5.2 5.4 5.2\n118 119 90\nV\n0.69 0.99 0.33\nV\n0.16 0.47 0.32\nO\n0.97 0.21 0.39\nF\n0.33 0.73 0.23\nF\n0.39 0.21 0.20\nF\n0.51 0.71 0.82\nF\n0.91 0.73 0.43\nF\n0.80 0.23 0.81", "composition_energy": 0.34199999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06875", "zmatrix": "Be\nBe 1 2.9\nSi 1 2.9 2 60\nSi 2 2.9 3 60 1 71\nN 3 1.8 4 35 2 -35\nN 3 1.8 5 109 2 60\nN 2 1.8 5 109 4 -59\nN 4 1.8 7 58 5 -147", "atoms_params": {}, "local_env": "I-42d\nBe (2a) [N][Be][N].[N].[N]\nSi (2b) [N][Si]([N])([N])[N]\nN (4d) [Be][N]([Si])([Si])[Be]", "cif_p1": "data_BeSiN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 5.0\n_cell_angle_alpha 114.05\n_cell_angle_beta 114.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSiN2\n_chemical_formula_sum 'Be2 Si2 N4'\n_cell_volume 67.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.25 0.75 0.5 1.0\n Si Si6 1 0.5 0.5 0.0 1.0\n Si Si7 1 0.75 0.25 0.5 1.0\n N N2 1 0.38 0.38 0.25 1.0\n N N3 1 0.87 0.88 0.25 1.0\n N N4 1 0.12 0.62 0.75 1.0\n N N5 1 0.62 0.13 0.75 1.0\n", "composition": "Be2N4Si2", "crystal_llm_rep": "4.1 4.1 5.0\n114 114 90\nBe\n0.00 0.00 0.00\nBe\n0.25 0.75 0.50\nSi\n0.50 0.50 0.00\nSi\n0.75 0.25 0.50\nN\n0.38 0.38 0.25\nN\n0.87 0.88 0.25\nN\n0.12 0.62 0.75\nN\n0.62 0.13 0.75", "composition_energy": 0.716757281553398, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-06880", "zmatrix": "Li\nC 1 2.4\nC 1 2.4 2 64\nC 2 2.5 3 60 1 -111\nC 2 1.4 4 90 1 -128\nC 3 1.4 4 90 1 128\nC 4 1.4 2 30 3 0", "atoms_params": {}, "local_env": "P6/mmm\nLi (1a) [C]1=[C][C]=[C][C]=[C]1.[Li]C1=[C][C]=[C][C]=[C]1\nC (6k) [C][C]([C])[C]", "cif_p1": "data_LiC6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiC6\n_chemical_formula_sum 'Li1 C6'\n_cell_volume 60.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n C C1 1 0.5 0.0 0.33 1.0\n C C2 1 0.5 0.33 0.0 1.0\n C C3 1 0.5 0.67 0.67 1.0\n C C4 1 0.5 0.0 0.67 1.0\n C C5 1 0.5 0.67 0.0 1.0\n C C6 1 0.5 0.33 0.33 1.0\n", "composition": "C6Li", "crystal_llm_rep": "3.7 4.3 4.3\n119 90 90\nLi\n0.00 0.00 0.00\nC\n0.50 0.00 0.33\nC\n0.50 0.33 0.00\nC\n0.50 0.67 0.67\nC\n0.50 0.00 0.67\nC\n0.50 0.67 0.00\nC\n0.50 0.33 0.33", "composition_energy": 0.6549999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06885", "zmatrix": "Ce\nCe 1 3.3", "atoms_params": {}, "local_env": "C2/m\nCe (2i) [Ce@@]123[Ce]456[Ce]782[Ce]29%105[Ce]5%113[Ce@@]31[Ce@@]16[Ce@]64[Ce]489[Ce@]75[Ce@@]5%11[Ce]231[Ce]%10645", "cif_p1": "data_Ce\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.32\n_cell_length_b 3.33\n_cell_length_c 5.77\n_cell_angle_alpha 73.28\n_cell_angle_beta 73.25\n_cell_angle_gamma 60.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ce\n_chemical_formula_sum Ce2\n_cell_volume 52.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.74 0.26 0.25 1.0\n Ce Ce1 1 0.26 0.74 0.75 1.0\n", "composition": "Ce2", "crystal_llm_rep": "3.3 3.3 5.8\n73 73 60\nCe\n0.74 0.26 0.25\nCe\n0.26 0.74 0.75", "composition_energy": 0.026, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-06895", "zmatrix": "P\nP 1 2.9\nN 1 1.6 2 23\nN 2 4.5 3 152 1 113\nO 2 1.6 3 107 1 -168\nO 5 3.6 3 85 2 145", "atoms_params": {}, "local_env": "Cc\nP (2a) [N]P(=O)([O])[N]\nN (2a) [P]N=[P]\nO (2a) [P]O[P]", "cif_p1": "data_PNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 5.0\n_cell_angle_alpha 120.09\n_cell_angle_beta 120.09\n_cell_angle_gamma 90.07\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PNO\n_chemical_formula_sum 'P2 N2 O2'\n_cell_volume 77.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P4 1 0.01 0.98 1.0 1.0\n P P5 1 0.23 0.76 0.5 1.0\n N N0 1 0.13 0.74 0.75 1.0\n N N1 1 0.99 0.88 0.25 1.0\n O O2 1 0.25 0.38 0.25 1.0\n O O3 1 0.63 0.0 0.75 1.0\n", "composition": "N2O2P2", "crystal_llm_rep": "4.7 4.7 5.0\n120 120 90\nP\n0.01 0.98 1.00\nP\n0.23 0.76 0.50\nN\n0.13 0.74 0.75\nN\n0.99 0.88 0.25\nO\n0.25 0.38 0.25\nO\n0.63 0.00 0.75", "composition_energy": 0.8680000000000001, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-06904", "zmatrix": "In\nIn 1 9.1\nIn 2 2.8 1 15\nIn 1 2.8 3 158 2 180\nSe 3 2.7 1 40 2 0\nSe 4 2.7 1 118 5 0\nSe 1 2.7 5 62 3 0\nSe 2 2.7 3 118 5 0", "atoms_params": {}, "local_env": "P6_3/mmc\nSe (4f) [In][Se][In].[In]\nIn (4f) [Se][In]([Se])[Se].[In]", "cif_p1": "data_InSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 17.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InSe\n_chemical_formula_sum 'In4 Se4'\n_cell_volume 253.46\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In4 1 0.33 0.67 0.33 1.0\n In In5 1 0.67 0.33 0.83 1.0\n In In6 1 0.67 0.33 0.67 1.0\n In In7 1 0.33 0.67 0.17 1.0\n Se Se0 1 0.33 0.67 0.6 1.0\n Se Se1 1 0.67 0.33 0.1 1.0\n Se Se2 1 0.67 0.33 0.4 1.0\n Se Se3 1 0.33 0.67 0.9 1.0\n", "composition": "In4Se4", "crystal_llm_rep": "4.1 4.1 17.6\n90 90 119\nIn\n0.33 0.67 0.33\nIn\n0.67 0.33 0.83\nIn\n0.67 0.33 0.67\nIn\n0.33 0.67 0.17\nSe\n0.33 0.67 0.60\nSe\n0.67 0.33 0.10\nSe\n0.67 0.33 0.40\nSe\n0.33 0.67 0.90", "composition_energy": 3.5599999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06905", "zmatrix": "Mn\nRe 1 3.9\nRe 2 4.5 1 88\nO 3 1.7 2 50 1 50\nO 2 1.7 4 71 3 0\nO 3 1.8 4 110 5 179\nO 2 1.8 1 8 5 -5\nO 2 1.8 5 110 7 -120\nO 3 1.8 4 110 6 -120\nO 3 1.8 4 110 6 120\nO 2 1.8 5 110 8 -120", "atoms_params": {}, "local_env": "P-3\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nO (2d) O=[Re]\nRe (2d) [O][Re]([O])([O])[O]\nO (6g) [Mn]O[Re]", "cif_p1": "data_Mn(ReO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.95\n_cell_length_b 5.95\n_cell_length_c 6.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(ReO4)2\n_chemical_formula_sum 'Mn1 Re2 O8'\n_cell_volume 201.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.33 0.67 0.28 1.0\n Re Re2 1 0.67 0.33 0.72 1.0\n O O3 1 0.67 0.33 0.46 1.0\n O O4 1 0.33 0.67 0.54 1.0\n O O5 1 0.82 0.17 0.81 1.0\n O O6 1 0.17 0.35 0.19 1.0\n O O7 1 0.65 0.82 0.19 1.0\n O O8 1 0.35 0.18 0.81 1.0\n O O9 1 0.83 0.65 0.81 1.0\n O O10 1 0.18 0.83 0.19 1.0\n", "composition": "MnO8Re2", "crystal_llm_rep": "6.0 6.0 6.6\n90 90 119\nMn\n0.00 0.00 0.00\nRe\n0.33 0.67 0.28\nRe\n0.67 0.33 0.72\nO\n0.67 0.33 0.46\nO\n0.33 0.67 0.54\nO\n0.82 0.17 0.81\nO\n0.17 0.35 0.19\nO\n0.65 0.82 0.19\nO\n0.35 0.18 0.81\nO\n0.83 0.65 0.81\nO\n0.18 0.83 0.19", "composition_energy": 0.625, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06906", "zmatrix": "Zn\nZn 1 6.7\nZn 1 3.9 2 30\nZn 2 3.9 3 110 1 145\nS 1 2.4 3 145 2 145\nS 3 2.4 2 35 1 35\nS 3 2.4 1 35 6 -125\nS 4 2.4 2 35 6 0", "atoms_params": {}, "local_env": "P6_3mc\nZn (2a) [S][Zn]([S])([S])[S]\nS (2a) [Zn]S([Zn])([Zn])[Zn]\nZn (2b) [S][Zn]([S])([S])[S]\nS (2b) [Zn]S([Zn])([Zn])[Zn]", "cif_p1": "data_ZnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 12.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnS\n_chemical_formula_sum 'Zn4 S4'\n_cell_volume 162.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn4 1 0.67 0.33 0.75 1.0\n Zn Zn5 1 0.33 0.67 0.25 1.0\n Zn Zn6 1 0.0 0.0 0.5 1.0\n Zn Zn7 1 0.0 0.0 0.0 1.0\n S S0 1 0.67 0.33 0.94 1.0\n S S1 1 0.33 0.67 0.44 1.0\n S S2 1 0.0 0.0 0.69 1.0\n S S3 1 0.0 0.0 0.19 1.0\n", "composition": "S4Zn4", "crystal_llm_rep": "3.9 3.9 12.6\n90 90 120\nZn\n0.67 0.33 0.75\nZn\n0.33 0.67 0.25\nZn\n0.00 0.00 0.50\nZn\n0.00 0.00 0.00\nS\n0.67 0.33 0.94\nS\n0.33 0.67 0.44\nS\n0.00 0.00 0.69\nS\n0.00 0.00 0.19", "composition_energy": 1.592, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06908", "zmatrix": "V\nV 1 3.0\nV 1 3.6 2 65\nV 3 3.1 2 64 1 165\nO 4 1.8 3 104 2 -90\nO 1 2.0 3 26 2 165\nO 2 2.0 3 26 4 0\nO 3 2.0 6 77 7 -159\nO 4 2.0 3 39 7 180\nO 3 1.8 6 101 7 103\nF 3 2.5 6 79 7 -77\nF 4 2.5 7 79 9 -81", "atoms_params": {}, "local_env": "Cmcm\nV (2a) [O][V](F)(F)([O])([O])[O]\nF (2c) F[V].[V].[V]\nV (2c) [O][V](F)([O])([O])([O])[O]\nO (2c) [V]O[V].[V]\nO (4e) [V]O[V].[V]", "cif_p1": "data_V2O3F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 95.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2O3F\n_chemical_formula_sum 'V4 O6 F2'\n_cell_volume 134.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n V V1 1 0.0 0.0 0.5 1.0\n V V2 1 0.55 0.45 0.25 1.0\n V V3 1 0.45 0.55 0.75 1.0\n O O4 1 0.19 0.81 0.75 1.0\n O O5 1 0.31 0.31 0.0 1.0\n O O6 1 0.31 0.31 0.5 1.0\n O O7 1 0.69 0.69 0.0 1.0\n O O8 1 0.69 0.69 0.5 1.0\n O O9 1 0.81 0.19 0.25 1.0\n F F10 1 0.2 0.8 0.25 1.0\n F F11 1 0.8 0.2 0.75 1.0\n", "composition": "F2O6V4", "crystal_llm_rep": "4.8 4.8 6.0\n90 90 95\nV\n0.00 0.00 0.00\nV\n0.00 0.00 0.50\nV\n0.55 0.45 0.25\nV\n0.45 0.55 0.75\nO\n0.19 0.81 0.75\nO\n0.31 0.31 0.00\nO\n0.31 0.31 0.50\nO\n0.69 0.69 0.00\nO\n0.69 0.69 0.50\nO\n0.81 0.19 0.25\nF\n0.20 0.80 0.25\nF\n0.80 0.20 0.75", "composition_energy": 0.524, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06910", "zmatrix": "Sr\nSr 1 4.0\nSr 2 4.0 1 60\nSr 1 6.1 2 71 3 78\nSi 3 3.3 4 33 2 69\nSi 1 3.3 4 33 3 69\nSi 2 3.3 4 33 1 69\nSi 2 3.3 3 52 1 -63\nSi 7 2.4 1 60 2 95\nSi 6 2.4 3 60 1 95\nSi 5 2.4 2 60 3 95\nSi 5 2.4 6 31 7 -17", "atoms_params": {}, "local_env": "P4_332\nSr (4a) [Sr]1[Si]2[Sr][Si]1[Si@]13[Sr][Si]([Sr]1)[Si@@]1([Sr][Si]2[Sr]1)[Sr]3.[Si].[Si]\nSi (8c) [Sr][Si][Si]([Si][Sr])([Sr])[Si].[Sr]", "cif_p1": "data_SrSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.57\n_cell_length_b 6.57\n_cell_length_c 6.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSi2\n_chemical_formula_sum 'Sr4 Si8'\n_cell_volume 283.24\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.38 0.88 0.62 1.0\n Sr Sr1 1 0.62 0.38 0.88 1.0\n Sr Sr2 1 0.88 0.62 0.38 1.0\n Sr Sr3 1 0.12 0.12 0.12 1.0\n Si Si4 1 0.67 0.17 0.33 1.0\n Si Si5 1 0.33 0.67 0.17 1.0\n Si Si6 1 0.17 0.33 0.67 1.0\n Si Si7 1 0.83 0.83 0.83 1.0\n Si Si8 1 0.08 0.58 0.92 1.0\n Si Si9 1 0.58 0.92 0.08 1.0\n Si Si10 1 0.92 0.08 0.58 1.0\n Si Si11 1 0.42 0.42 0.42 1.0\n", "composition": "Si8Sr4", "crystal_llm_rep": "6.6 6.6 6.6\n90 90 90\nSr\n0.38 0.88 0.62\nSr\n0.62 0.38 0.88\nSr\n0.88 0.62 0.38\nSr\n0.12 0.12 0.12\nSi\n0.67 0.17 0.33\nSi\n0.33 0.67 0.17\nSi\n0.17 0.33 0.67\nSi\n0.83 0.83 0.83\nSi\n0.08 0.58 0.92\nSi\n0.58 0.92 0.08\nSi\n0.92 0.08 0.58\nSi\n0.42 0.42 0.42", "composition_energy": 2.023029126213592, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06913", "zmatrix": "Cr\nCr 1 6.7\nCl 1 2.4 2 56\nCl 2 2.4 3 48 1 -105\nCl 1 2.4 3 91 4 -69\nCl 2 2.4 4 91 5 46\nCl 2 2.4 6 91 4 91\nCl 1 2.4 3 91 5 91", "atoms_params": {}, "local_env": "R-3\nCr (2c) Cl[Cr](Cl)(Cl)(Cl)(Cl)Cl\nCl (6f) Cl[Cr].[Cr]", "cif_p1": "data_CrCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.6\n_cell_length_b 7.6\n_cell_length_c 7.6\n_cell_angle_alpha 46.89\n_cell_angle_beta 46.89\n_cell_angle_gamma 46.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCl3\n_chemical_formula_sum 'Cr2 Cl6'\n_cell_volume 213.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.67 0.67 0.67 1.0\n Cr Cr1 1 0.33 0.33 0.33 1.0\n Cl Cl2 1 0.58 0.93 0.29 1.0\n Cl Cl3 1 0.71 0.42 0.07 1.0\n Cl Cl4 1 0.29 0.58 0.93 1.0\n Cl Cl5 1 0.07 0.71 0.42 1.0\n Cl Cl6 1 0.42 0.07 0.71 1.0\n Cl Cl7 1 0.93 0.29 0.58 1.0\n", "composition": "Cl6Cr2", "crystal_llm_rep": "7.6 7.6 7.6\n46 46 46\nCr\n0.67 0.67 0.67\nCr\n0.33 0.33 0.33\nCl\n0.58 0.93 0.29\nCl\n0.71 0.42 0.07\nCl\n0.29 0.58 0.93\nCl\n0.07 0.71 0.42\nCl\n0.42 0.07 0.71\nCl\n0.93 0.29 0.58", "composition_energy": 1.3920000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06919", "zmatrix": "Sb\nSb 1 8.5\nSb 1 4.1 2 83\nSb 2 4.1 1 83 3 -180\nSb 1 4.4 4 45 2 102\nSb 2 4.4 3 45 1 -102\nSb 3 4.0 5 29 1 -174\nSb 4 4.0 6 29 2 174\nS 1 2.5 7 54 5 -70\nS 2 2.5 8 54 6 70\nS 3 2.5 7 60 9 -70\nS 4 2.5 8 60 10 70\nS 6 2.5 2 40 10 163\nS 5 2.5 1 40 9 -163\nS 8 2.5 4 39 2 53\nS 7 2.5 3 39 1 -53\nO 5 2.2 7 20 14 -73\nO 6 2.2 8 20 13 73\nO 5 2.2 14 87 17 142\nO 6 2.2 13 87 18 -142", "atoms_params": {}, "local_env": "P-1\nSb (2i) [O][Sb]([O])[O].[S]\nSb (2i) [O][Sb]([O])[O].[S]\nSb (2i) [S][Sb]([S])[S].[S].[S]\nSb (2i) [S][Sb]([S])[S].[S].[S]\nO (2i) [Sb]O[Sb]1O[Sb]O1\nO (2i) [Sb]O[Sb]1O[Sb]O1\nS (2i) [Sb]S[Sb]([O])[O].[Sb]\nS (2i) [Sb]S[Sb]([O])[O].[Sb]\nS (2i) [Sb]S[Sb].[Sb]\nS (2i) [Sb]S[Sb].[Sb]", "cif_p1": "data_Sb2S2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 8.24\n_cell_length_c 11.07\n_cell_angle_alpha 100.76\n_cell_angle_beta 104.23\n_cell_angle_gamma 109.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2S2O\n_chemical_formula_sum 'Sb8 S8 O4'\n_cell_volume 481.38\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb12 1 0.34 0.35 0.09 1.0\n Sb Sb13 1 0.66 0.65 0.91 1.0\n Sb Sb14 1 0.38 0.87 0.14 1.0\n Sb Sb15 1 0.62 0.13 0.86 1.0\n Sb Sb16 1 0.98 0.34 0.37 1.0\n Sb Sb17 1 0.02 0.66 0.63 1.0\n Sb Sb18 1 0.96 0.83 0.37 1.0\n Sb Sb19 1 0.04 0.17 0.63 1.0\n S S4 1 0.77 0.48 0.09 1.0\n S S5 1 0.23 0.52 0.91 1.0\n S S6 1 0.77 0.95 0.09 1.0\n S S7 1 0.23 0.05 0.91 1.0\n S S8 1 0.49 0.81 0.71 1.0\n S S9 1 0.51 0.19 0.29 1.0\n S S10 1 0.51 0.29 0.7 1.0\n S S11 1 0.49 0.71 0.3 1.0\n O O0 1 0.93 0.59 0.43 1.0\n O O1 1 0.07 0.41 0.57 1.0\n O O2 1 0.97 0.1 0.43 1.0\n O O3 1 0.03 0.9 0.57 1.0\n", "composition": "O4S8Sb8", "crystal_llm_rep": "6.1 8.2 11.1\n100 104 109\nSb\n0.34 0.35 0.09\nSb\n0.66 0.65 0.91\nSb\n0.38 0.87 0.14\nSb\n0.62 0.13 0.86\nSb\n0.98 0.34 0.37\nSb\n0.02 0.66 0.63\nSb\n0.96 0.83 0.37\nSb\n0.04 0.17 0.63\nS\n0.77 0.48 0.09\nS\n0.23 0.52 0.91\nS\n0.77 0.95 0.09\nS\n0.23 0.05 0.91\nS\n0.49 0.81 0.71\nS\n0.51 0.19 0.29\nS\n0.51 0.29 0.70\nS\n0.49 0.71 0.30\nO\n0.93 0.59 0.43\nO\n0.07 0.41 0.57\nO\n0.97 0.10 0.43\nO\n0.03 0.90 0.57", "composition_energy": 6.023999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06928", "zmatrix": "Ba\nBa 1 4.1\nRu 2 3.5 1 79\nO 3 2.1 1 0 2 126\nO 2 2.7 1 45 4 -180\nO 3 2.0 2 54 4 119\nO 3 2.0 2 54 6 121", "atoms_params": {}, "local_env": "I4/mmm\nRu (1a) [O][Ru]([O])([O])([O])([O])[O]\nO (2c) O1[Ru]234[Ba][Ru]1([Ba]2)([Ba]3)[Ba]4\nO (2e) [Ba][Ru]12(O[Ba][Ba]1)[Ba][Ba]2\nBa (2e) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O]", "cif_p1": "data_Ba2RuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 7.35\n_cell_angle_alpha 106.05\n_cell_angle_beta 106.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2RuO4\n_chemical_formula_sum 'Ba2 Ru1 O4'\n_cell_volume 111.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.36 0.36 0.71 1.0\n Ba Ba1 1 0.64 0.64 0.29 1.0\n Ru Ru2 1 0.0 0.0 0.0 1.0\n O O3 1 0.15 0.15 0.31 1.0\n O O4 1 0.85 0.85 0.69 1.0\n O O5 1 0.0 0.5 0.0 1.0\n O O6 1 0.5 0.0 0.0 1.0\n", "composition": "Ba2O4Ru", "crystal_llm_rep": "4.1 4.1 7.3\n106 106 90\nBa\n0.36 0.36 0.71\nBa\n0.64 0.64 0.29\nRu\n0.00 0.00 0.00\nO\n0.15 0.15 0.31\nO\n0.85 0.85 0.69\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", "composition_energy": 1.0240000000000002, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-06930", "zmatrix": "Na\nCr 1 9.7\nS 1 4.5 2 180\nS 1 4.5 2 0 3 -90", "atoms_params": {}, "local_env": "R-3m\nCr (1a) [S][Cr]([S])([S])([S])([S])[S]\nNa (1b) [Na][S].[S].[S].[S].[S].[S]\nS (2c) [Na]S([Cr])([Cr])([Cr])([Na])[Na]", "cif_p1": "data_NaCrS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 6.81\n_cell_angle_alpha 30.61\n_cell_angle_beta 30.61\n_cell_angle_gamma 30.61\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCrS2\n_chemical_formula_sum 'Na1 Cr1 S2'\n_cell_volume 72.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n Cr Cr3 1 0.0 0.0 0.0 1.0\n S S1 1 0.73 0.73 0.73 1.0\n S S2 1 0.27 0.27 0.27 1.0\n", "composition": "CrNaS2", "crystal_llm_rep": "6.8 6.8 6.8\n30 30 30\nNa\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nS\n0.73 0.73 0.73\nS\n0.27 0.27 0.27", "composition_energy": 0.593, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06933", "zmatrix": "Ho\nTi 1 5.3\nTi 2 2.7 1 140\nGa 2 2.8 3 61 1 57\nGa 2 2.8 4 63 1 9\nGa 2 2.8 3 61 4 -114\nGa 5 2.7 2 61 6 -44", "atoms_params": {}, "local_env": "I4/mmm\nHo (1a) [Ga][Ho]([Ga]1[Ga][Ga][Ga]1)([Ga]1[Ga][Ga][Ga]1)([Ga])([Ga])[Ga]\nTi (2d) [Ga]1[Ga]2[Ti]341[Ti]152([Ga]4[Ga]3)[Ga]2[Ga]1[Ti]152[Ga][Ga]1\nGa (4h) [Ho]1[Ti]234[Ga]5[Ti]61([Ho]25)[Ga]1[Ti@@]26[Ga]5[Ti]64([Ga]3[Ga]16)[Ho]25", "cif_p1": "data_Ho(TiGa2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.51\n_cell_length_c 5.51\n_cell_angle_alpha 75.8\n_cell_angle_beta 60.31\n_cell_angle_gamma 60.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho(TiGa2)2\n_chemical_formula_sum 'Ho1 Ti2 Ga4'\n_cell_volume 124.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.25 0.5 0.5 1.0\n Ti Ti2 1 0.75 0.5 0.5 1.0\n Ga Ga3 1 0.7 0.0 0.6 1.0\n Ga Ga4 1 0.3 0.0 0.4 1.0\n Ga Ga5 1 0.7 0.6 0.0 1.0\n Ga Ga6 1 0.3 0.4 0.0 1.0\n", "composition": "Ga4HoTi2", "crystal_llm_rep": "5.5 5.5 5.5\n75 60 60\nHo\n0.00 0.00 0.00\nTi\n0.25 0.50 0.50\nTi\n0.75 0.50 0.50\nGa\n0.70 0.00 0.60\nGa\n0.30 0.00 0.40\nGa\n0.70 0.60 0.00\nGa\n0.30 0.40 0.00", "composition_energy": 1.701, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06941", "zmatrix": "Na\nNa 1 6.4\nNa 1 3.2 2 0\nNa 1 3.2 3 117 2 -9\nFe 3 3.3 2 62 1 18\nFe 4 3.1 5 0 3 0\nO 3 2.3 1 90 2 156\nO 6 2.0 1 43 3 -64\nO 5 2.0 2 43 3 64\nO 2 2.3 3 51 7 69\nO 1 2.3 3 51 7 -69\nO 5 2.0 6 40 3 49", "atoms_params": {}, "local_env": "C2/m\nNa (1a) [O][Na].[O].[O].[O].[O].[O]\nNa (1d) [O][Na].[O].[O].[O].[O].[O]\nFe (2g) [O][Fe]([O])([O])([O])([O])[O]\nNa (2h) [O][Na].[O][Na].[O].[O].[O].[O]\nO (2i) [Na][Fe]O[Fe].[Na][Na].[Na]\nO (4j) [Na][Fe]O[Fe].[Na][Na].[Na]", "cif_p1": "data_Na2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 5.79\n_cell_angle_alpha 80.73\n_cell_angle_beta 99.27\n_cell_angle_gamma 59.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2FeO3\n_chemical_formula_sum 'Na4 Fe2 O6'\n_cell_volume 136.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.16 0.16 0.5 1.0\n Na Na1 1 0.84 0.84 0.5 1.0\n Na Na2 1 0.5 0.5 0.5 1.0\n Na Na3 1 0.0 0.0 0.0 1.0\n Fe Fe4 1 0.67 0.67 0.0 1.0\n Fe Fe5 1 0.33 0.33 0.0 1.0\n O O6 1 0.31 0.69 0.8 1.0\n O O7 1 0.07 0.55 0.2 1.0\n O O8 1 0.45 0.93 0.2 1.0\n O O9 1 0.93 0.45 0.8 1.0\n O O10 1 0.55 0.07 0.8 1.0\n O O11 1 0.69 0.31 0.2 1.0\n", "composition": "Fe2Na4O6", "crystal_llm_rep": "5.4 5.4 5.8\n80 99 59\nNa\n0.16 0.16 0.50\nNa\n0.84 0.84 0.50\nNa\n0.50 0.50 0.50\nNa\n0.00 0.00 0.00\nFe\n0.67 0.67 0.00\nFe\n0.33 0.33 0.00\nO\n0.31 0.69 0.80\nO\n0.07 0.55 0.20\nO\n0.45 0.93 0.20\nO\n0.93 0.45 0.80\nO\n0.55 0.07 0.80\nO\n0.69 0.31 0.20", "composition_energy": 0.506, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06943", "zmatrix": "Sn\nSn 1 5.5\nSn 2 3.4 1 63\nSn 1 3.4 2 42 3 180\nSn 1 3.2 3 38 2 -82\nSn 3 3.6 1 46 2 -63\nSn 5 3.3 3 78 1 75\nIr 7 2.7 3 42 1 31\nIr 5 2.7 2 42 3 80\nIr 5 2.7 4 42 1 -80\nIr 7 2.7 5 55 8 180\nIr 6 2.6 2 46 4 55", "atoms_params": {}, "local_env": "I4mm\nSn (1a) [Ir][Sn]12[Ir]3[Ir]1[Ir][Ir]23\nIr (1a) [Sn][Ir]1234[Sn]5[Ir@]67[Sn]1[Ir@@]17[Sn]2[Ir]241[Sn]3[Ir@]562\nSn (2b) [Sn]1[Ir]23[Sn][Ir]45[Sn]63[Ir]1([Sn][Ir]6([Sn]2)[Sn]5)[Sn]4\nSn (4c) [Sn][Ir@]12[Ir@]34[Ir]52([Sn@]21[Ir@@]1([Ir@@]2([Sn]4)[Sn]1)[Sn]5)[Sn]3\nIr (4d) [Sn]12[Sn]3[Ir]4567[Sn@]83[Ir@@]32[Ir@@]21[Sn]4[Sn]6[Sn]7[Ir@]83[Sn]52", "cif_p1": "data_Sn7Ir5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.55\n_cell_length_b 6.95\n_cell_length_c 6.95\n_cell_angle_alpha 77.2\n_cell_angle_beta 61.92\n_cell_angle_gamma 61.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn7Ir5\n_chemical_formula_sum 'Sn7 Ir5'\n_cell_volume 246.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.73 0.0 0.57 1.0\n Sn Sn1 1 0.3 0.43 0.0 1.0\n Sn Sn2 1 0.73 0.57 0.0 1.0\n Sn Sn3 1 0.3 0.0 0.43 1.0\n Sn Sn4 1 0.41 0.5 0.5 1.0\n Sn Sn5 1 0.9 0.0 0.0 1.0\n Sn Sn6 1 0.91 0.5 0.5 1.0\n Ir Ir7 1 0.93 0.24 0.24 1.0\n Ir Ir8 1 0.18 0.76 0.24 1.0\n Ir Ir9 1 0.18 0.24 0.76 1.0\n Ir Ir10 1 0.42 0.76 0.76 1.0\n Ir Ir11 1 0.5 0.0 0.0 1.0\n", "composition": "Ir5Sn7", "crystal_llm_rep": "6.5 7.0 7.0\n77 61 61\nSn\n0.73 0.00 0.57\nSn\n0.30 0.43 0.00\nSn\n0.73 0.57 0.00\nSn\n0.30 0.00 0.43\nSn\n0.41 0.50 0.50\nSn\n0.90 0.00 0.00\nSn\n0.91 0.50 0.50\nIr\n0.93 0.24 0.24\nIr\n0.18 0.76 0.24\nIr\n0.18 0.24 0.76\nIr\n0.42 0.76 0.76\nIr\n0.50 0.00 0.00", "composition_energy": 4.334000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06946", "zmatrix": "U\nU 1 5.6\nTe 1 3.2 2 35\nTe 2 3.2 1 35 3 180\nP 2 2.7 4 78 3 147\nP 2 2.7 5 63 4 -82", "atoms_params": {}, "local_env": "I4/mmm\nP (2c) [P]1[U@]23[U@]1([P]2)[P@@]13[U@]23[U@]1([P]2)[P]3\nU (2e) [P][U]([Te])([Te])([P])([P])[P].[Te].[Te].[Te]\nTe (2e) [Te]1[U]2[U@]34[Te][U@@]51[Te][U]4[U@]2([Te]5)[Te]3", "cif_p1": "data_UTeP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 8.9\n_cell_angle_alpha 103.27\n_cell_angle_beta 103.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTeP\n_chemical_formula_sum 'U2 Te2 P2'\n_cell_volume 140.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U4 1 0.89 0.89 0.78 1.0\n U U5 1 0.11 0.11 0.22 1.0\n Te Te2 1 0.32 0.32 0.63 1.0\n Te Te3 1 0.68 0.68 0.37 1.0\n P P0 1 0.0 0.5 0.0 1.0\n P P1 1 0.5 0.0 0.0 1.0\n", "composition": "P2Te2U2", "crystal_llm_rep": "4.1 4.1 8.9\n103 103 90\nU\n0.89 0.89 0.78\nU\n0.11 0.11 0.22\nTe\n0.32 0.32 0.63\nTe\n0.68 0.68 0.37\nP\n0.00 0.50 0.00\nP\n0.50 0.00 0.00", "composition_energy": 1.45, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-06959", "zmatrix": "Fe\nFe 1 3.3\nP 2 3.2 1 67\nP 1 3.2 2 67 3 180\nO 2 2.1 1 41 4 75\nO 3 1.5 1 39 5 107\nO 3 1.5 2 36 6 -128\nO 3 1.6 6 107 7 117\nO 1 2.1 2 41 5 180\nO 1 2.0 6 75 5 -97\nO 4 1.5 1 36 5 -168", "atoms_params": {}, "local_env": "P1\nO (1a) O=[P]\nO (1a) O=[P]\nP (1a) [O]P(=O)([O])[O]\nP (1a) [O]P(=O)([O])[O]\nFe (1a) [O][Fe]([O])([O])([O])[O].[O]\nFe (1a) [O][Fe]([O])([O])([O])[O].[O]\nO (1a) [P]O[Fe]\nO (1a) [P]O[Fe]\nO (1a) [P]O[Fe]\nO (1a) [P]O[Fe]\nO (1a) [P]O[P]", "cif_p1": "data_Fe2P2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 5.3\n_cell_length_c 5.62\n_cell_angle_alpha 103.5\n_cell_angle_beta 98.61\n_cell_angle_gamma 99.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2P2O7\n_chemical_formula_sum 'Fe2 P2 O7'\n_cell_volume 128.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe9 1 0.55 0.61 0.3 1.0\n Fe Fe10 1 0.51 0.26 0.7 1.0\n P P7 1 0.12 0.72 0.79 1.0\n P P8 1 0.94 0.14 0.21 1.0\n O O0 1 0.82 0.55 0.63 1.0\n O O1 1 0.3 0.87 0.64 1.0\n O O2 1 0.31 0.56 0.92 1.0\n O O3 1 0.03 0.93 1.0 1.0\n O O4 1 0.24 0.31 0.37 1.0\n O O5 1 0.76 0.99 0.36 1.0\n O O6 1 0.75 0.31 0.08 1.0\n", "composition": "Fe2O7P2", "crystal_llm_rep": "4.6 5.3 5.6\n103 98 99\nFe\n0.55 0.61 0.30\nFe\n0.51 0.26 0.70\nP\n0.12 0.72 0.79\nP\n0.94 0.14 0.21\nO\n0.82 0.55 0.63\nO\n0.30 0.87 0.64\nO\n0.31 0.56 0.92\nO\n0.03 0.93 1.00\nO\n0.24 0.31 0.37\nO\n0.76 0.99 0.36\nO\n0.75 0.31 0.08", "composition_energy": 1.0560000000000003, "geometry_energy": 0.9090909090909091}, {"mbid": "mb-log-gvrh-06967", "zmatrix": "Te\nTe 1 2.9\nTe 1 3.5 2 100", "atoms_params": {}, "local_env": "P3_221\nTe (3a) [Te][Te][Te].[Te].[Te].[Te].[Te]", "cif_p1": "data_Te\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 5.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te\n_chemical_formula_sum Te3\n_cell_volume 104.87\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0 0.27 0.33 1.0\n Te Te1 1 0.27 0.0 0.67 1.0\n Te Te2 1 0.73 0.73 0.0 1.0\n", "composition": "Te3", "crystal_llm_rep": "4.5 4.5 6.0\n90 90 120\nTe\n0.00 0.27 0.33\nTe\n0.27 0.00 0.67\nTe\n0.73 0.73 0.00", "composition_energy": 1.194, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-06983", "zmatrix": "Li\nLi 1 3.0", "atoms_params": {}, "local_env": "P6_3/mmc\nLi (2c) [Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li]", "cif_p1": "data_Li\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.08\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li\n_chemical_formula_sum Li2\n_cell_volume 40.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.25 1.0\n Li Li1 1 0.67 0.33 0.75 1.0\n", "composition": "Li2", "crystal_llm_rep": "3.1 3.1 4.9\n90 90 119\nLi\n0.33 0.67 0.25\nLi\n0.67 0.33 0.75", "composition_energy": 0.05, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-06992", "zmatrix": "Ca\nCa 1 4.1\nCa 1 4.1 2 79\nCa 3 4.1 2 51 1 180\nC 1 3.3 3 68 2 -140\nC 4 3.3 2 68 3 140\nC 1 3.2 2 52 3 50\nC 4 3.2 3 52 2 -50\nO 8 1.3 3 93 4 143\nO 7 1.3 2 93 1 -143\nO 1 2.4 3 30 9 66\nO 7 1.3 10 120 3 39\nO 7 1.3 10 120 12 178\nO 4 2.4 6 81 8 -179\nO 5 1.3 1 35 12 100\nO 8 1.3 9 120 3 26\nO 6 1.3 4 35 14 96\nO 8 1.3 9 120 16 178\nO 1 2.4 15 83 11 90\nO 4 2.4 2 30 18 160", "atoms_params": {}, "local_env": "P2_1/c\nO (4e) [C]=O\nO (4e) [C]=O\nO (4e) [C]=O\nC (4e) [O]C(=O)[O]\nCa (4e) [O][Ca][O].[O].[O].[O].[O]", "cif_p1": "data_CaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 6.44\n_cell_length_c 8.13\n_cell_angle_alpha 107.6\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca4 C4 O12'\n_cell_volume 253.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.75 0.24 0.73 1.0\n Ca Ca1 1 0.75 0.24 0.23 1.0\n Ca Ca2 1 0.25 0.76 0.77 1.0\n Ca Ca3 1 0.25 0.76 0.27 1.0\n C C4 1 0.25 0.25 1.0 1.0\n C C5 1 0.75 0.75 0.0 1.0\n C C6 1 0.25 0.25 0.5 1.0\n C C7 1 0.75 0.75 0.5 1.0\n O O8 1 0.9 0.87 0.62 1.0\n O O9 1 0.1 0.13 0.38 1.0\n O O10 1 0.64 0.61 0.87 1.0\n O O11 1 0.14 0.39 0.63 1.0\n O O12 1 0.5 0.24 0.48 1.0\n O O13 1 0.0 0.76 0.02 1.0\n O O14 1 0.4 0.13 0.88 1.0\n O O15 1 0.5 0.76 0.52 1.0\n O O16 1 0.6 0.87 0.12 1.0\n O O17 1 0.86 0.61 0.37 1.0\n O O18 1 1.0 0.24 0.98 1.0\n O O19 1 0.36 0.39 0.13 1.0\n", "composition": "C4Ca4O12", "crystal_llm_rep": "5.1 6.4 8.1\n107 90 90\nCa\n0.75 0.24 0.73\nCa\n0.75 0.24 0.23\nCa\n0.25 0.76 0.77\nCa\n0.25 0.76 0.27\nC\n0.25 0.25 1.00\nC\n0.75 0.75 0.00\nC\n0.25 0.25 0.50\nC\n0.75 0.75 0.50\nO\n0.90 0.87 0.62\nO\n0.10 0.13 0.38\nO\n0.64 0.61 0.87\nO\n0.14 0.39 0.63\nO\n0.50 0.24 0.48\nO\n0.00 0.76 0.02\nO\n0.40 0.13 0.88\nO\n0.50 0.76 0.52\nO\n0.60 0.87 0.12\nO\n0.86 0.61 0.37\nO\n1.00 0.24 0.98\nO\n0.36 0.39 0.13", "composition_energy": 2.0920000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-06993", "zmatrix": "Ni\nNi 1 2.6\nNi 2 2.6 1 60\nSn 2 2.6 1 60 3 71", "atoms_params": {}, "local_env": "Pm-3m\nSn (1a) [Ni]1234[Ni@]56[Ni@]71[Ni@]18[Ni]9%103[Sn@]32[Ni]249[Ni@@]45[Ni@]56[Ni@@]71[Ni]135[Ni@@]8%10[Ni@]241\nNi (3c) [Sn@]123[Ni@@]45[Ni@@]61[Ni@]17[Ni@@]84[Sn@]45[Ni]592[Ni]2%103[Ni]3645[Ni@@]49[Ni@]2([Sn@@]1%103)[Sn@@]784", "cif_p1": "data_Ni3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni3Sn\n_chemical_formula_sum 'Ni3 Sn1'\n_cell_volume 51.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.5 0.5 0.0 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Sn Sn3 1 0.0 0.0 0.0 1.0\n", "composition": "Ni3Sn", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nNi\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00\nNi\n0.50 0.00 0.50\nSn\n0.00 0.00 0.00", "composition_energy": 0.612, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-06998", "zmatrix": "Dy\nFe 1 3.2\nFe 2 2.4 1 60\nFe 2 2.5 1 67 3 153\nFe 4 2.4 2 59 1 -68\nFe 3 2.4 2 61 1 -79", "atoms_params": {}, "local_env": "P6/mmm\nDy (1a) [Dy@]123[Fe]4567[Fe@]89[Fe]%10%11%121[Fe@]14[Fe@@]45[Fe]5%13%147[Fe]7%15%163[Fe@@]3([Fe]%17%18%192[Fe]2%20%12([Fe@@]%101[Fe@@]3%19%20)[Fe@@]9%11[Fe@]%182[Fe@]7%17[Fe@@]%13%15[Fe@]685)[Fe@]4%14%16\nFe (2c) [Fe]123[Fe]4567[Dy]89%102[Fe]2%11%121[Dy]1%1334[Fe]34%145[Fe]5%1568[Fe]6723[Fe]23%111[Fe]19%126[Fe]%105[Dy]%14%1531[Fe]%1342\nFe (3g) [Fe]1234[Dy]567[Dy]891[Fe]1%10%112[Fe]2%12%133[Fe]3%1445[Fe]45%156[Fe]6%1678[Fe]791([Dy]1%102[Dy]%13%145[Fe]%15%1671)[Fe]%11%12346", "cif_p1": "data_DyFe5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyFe5\n_chemical_formula_sum 'Dy1 Fe5'\n_cell_volume 85.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Fe Fe2 1 0.67 0.33 0.0 1.0\n Fe Fe3 1 0.0 0.5 0.5 1.0\n Fe Fe4 1 0.33 0.67 0.0 1.0\n Fe Fe5 1 0.5 0.0 0.5 1.0\n", "composition": "DyFe5", "crystal_llm_rep": "5.0 5.0 4.0\n90 90 120\nDy\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nFe\n0.67 0.33 0.00\nFe\n0.00 0.50 0.50\nFe\n0.33 0.67 0.00\nFe\n0.50 0.00 0.50", "composition_energy": 0.072, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-06999", "zmatrix": "Ca\nCa 1 3.8\nCa 2 3.9 1 85\nCa 3 3.8 2 85 1 -180\nV 3 3.3 4 120 1 126\nV 2 3.1 4 37 3 -96\nV 4 3.3 3 60 5 -1\nV 1 3.1 2 56 3 -48\nO 3 2.6 2 57 8 -134\nO 7 2.0 3 40 4 59\nO 8 1.9 2 47 1 -60\nO 2 2.6 6 89 8 -88\nO 6 1.9 8 13 2 -90\nO 2 2.4 1 43 12 55\nO 6 2.0 3 40 4 -59\nO 3 2.6 10 67 9 -61\nO 2 2.3 15 67 9 64\nO 6 2.0 2 51 12 51\nO 8 2.0 5 12 3 18\nO 3 2.4 9 66 16 68", "atoms_params": {}, "local_env": "Pnma\nV (4a) [O][V]([O])([O])([O])([O])[O]\nCa (4c) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O]\nO (4c) [V]1O[V][Ca]1.[Ca]\nO (8d) [Ca][V]12O[V]([Ca]1)[Ca]2", "cif_p1": "data_CaVO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.34\n_cell_length_c 7.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaVO3\n_chemical_formula_sum 'Ca4 V4 O12'\n_cell_volume 225.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca12 1 0.95 0.01 0.75 1.0\n Ca Ca13 1 0.45 0.49 0.75 1.0\n Ca Ca14 1 0.55 0.51 0.25 1.0\n Ca Ca15 1 0.05 0.99 0.25 1.0\n V V16 1 0.5 0.0 0.0 1.0\n V V17 1 0.0 0.5 0.5 1.0\n V V18 1 0.0 0.5 0.0 1.0\n V V19 1 0.5 0.0 0.5 1.0\n O O0 1 0.8 0.79 0.46 1.0\n O O1 1 0.3 0.71 0.04 1.0\n O O2 1 0.7 0.29 0.54 1.0\n O O3 1 0.2 0.21 0.96 1.0\n O O4 1 0.2 0.21 0.54 1.0\n O O5 1 0.7 0.29 0.96 1.0\n O O6 1 0.3 0.71 0.46 1.0\n O O7 1 0.8 0.79 0.04 1.0\n O O8 1 0.52 0.92 0.75 1.0\n O O9 1 0.02 0.58 0.75 1.0\n O O10 1 0.48 0.08 0.25 1.0\n O O11 1 0.98 0.42 0.25 1.0\n", "composition": "Ca4O12V4", "crystal_llm_rep": "5.5 5.3 7.7\n90 90 90\nCa\n0.95 0.01 0.75\nCa\n0.45 0.49 0.75\nCa\n0.55 0.51 0.25\nCa\n0.05 0.99 0.25\nV\n0.50 0.00 0.00\nV\n0.00 0.50 0.50\nV\n0.00 0.50 0.00\nV\n0.50 0.00 0.50\nO\n0.80 0.79 0.46\nO\n0.30 0.71 0.04\nO\n0.70 0.29 0.54\nO\n0.20 0.21 0.96\nO\n0.20 0.21 0.54\nO\n0.70 0.29 0.96\nO\n0.30 0.71 0.46\nO\n0.80 0.79 0.04\nO\n0.52 0.92 0.75\nO\n0.02 0.58 0.75\nO\n0.48 0.08 0.25\nO\n0.98 0.42 0.25", "composition_energy": 1.7360000000000007, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07010", "zmatrix": "Sc\nSc 1 6.2\nSc 2 3.2 1 49\nSc 2 3.2 1 18 3 154\nSc 4 3.3 2 80 1 75\nSc 4 3.2 3 57 1 -79\nIr 1 2.8 5 34 4 -90\nIr 5 2.8 1 34 4 -90\nC 3 2.3 2 49 6 73\nC 8 2.2 6 13 3 -115\nC 2 2.4 4 102 9 147\nC 7 2.2 4 56 5 63\nC 8 2.2 2 13 3 115\nC 4 2.3 2 49 11 60\nC 14 1.5 4 72 6 34\nC 13 1.5 2 72 5 -53", "atoms_params": {}, "local_env": "C2/m\nSc (2g) [C][C][Sc].[C].[C].[C].[C]\nSc (2h) [C][Ir]([Ir]([C])[C])[C].[C][C][Sc]\nSc (2i) [Ir]1[C]2[C][Ir]3[C][C]1[Sc@@]12C2=[Ir]C1=[C][Ir]3=[C]2\nIr (2i) [Sc]1[C@]23[Sc@]45[Sc]673[C@@]31[Ir]1826[C@@]24[Sc]451[Sc@@]73[C@@]84[Sc]2\nC (4j) [C][C]\nC (4j) [C][C]", "cif_p1": "data_Sc3IrC4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.63\n_cell_length_b 5.63\n_cell_length_c 6.76\n_cell_angle_alpha 65.4\n_cell_angle_beta 83.87\n_cell_angle_gamma 75.13\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3IrC4\n_chemical_formula_sum 'Sc6 Ir2 C8'\n_cell_volume 187.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.24 0.24 0.0 1.0\n Sc Sc1 1 0.5 0.69 0.62 1.0\n Sc Sc2 1 0.0 0.81 0.38 1.0\n Sc Sc3 1 0.5 0.31 0.38 1.0\n Sc Sc4 1 0.76 0.76 0.0 1.0\n Sc Sc5 1 0.0 0.19 0.62 1.0\n Ir Ir6 1 0.73 0.27 0.0 1.0\n Ir Ir7 1 0.27 0.73 0.0 1.0\n C C8 1 0.08 0.71 0.74 1.0\n C C9 1 0.08 0.45 0.26 1.0\n C C10 1 0.92 0.55 0.74 1.0\n C C11 1 0.92 0.29 0.26 1.0\n C C12 1 0.42 0.79 0.26 1.0\n C C13 1 0.58 0.21 0.74 1.0\n C C14 1 0.42 0.05 0.74 1.0\n C C15 1 0.58 0.95 0.26 1.0\n", "composition": "C8Ir2Sc6", "crystal_llm_rep": "5.6 5.6 6.8\n65 83 75\nSc\n0.24 0.24 0.00\nSc\n0.50 0.69 0.62\nSc\n0.00 0.81 0.38\nSc\n0.50 0.31 0.38\nSc\n0.76 0.76 0.00\nSc\n0.00 0.19 0.62\nIr\n0.73 0.27 0.00\nIr\n0.27 0.73 0.00\nC\n0.08 0.71 0.74\nC\n0.08 0.45 0.26\nC\n0.92 0.55 0.74\nC\n0.92 0.29 0.26\nC\n0.42 0.79 0.26\nC\n0.58 0.21 0.74\nC\n0.42 0.05 0.74\nC\n0.58 0.95 0.26", "composition_energy": 1.0999999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07012", "zmatrix": "Ni\nNi 1 2.5\nAs 1 2.5 2 121\nAs 1 2.5 2 59 3 60", "atoms_params": {}, "local_env": "P6_3/mmc\nNi (2a) [As]1[Ni]2[As][Ni]341([As]2)[As][Ni]([As]3)[As]4\nAs (2c) [Ni][Ni][As]1[Ni][Ni]1.[Ni][Ni]", "cif_p1": "data_NiAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAs\n_chemical_formula_sum 'Ni2 As2'\n_cell_volume 58.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n As As2 1 0.67 0.33 0.75 1.0\n As As3 1 0.33 0.67 0.25 1.0\n", "composition": "As2Ni2", "crystal_llm_rep": "3.6 3.6 5.0\n90 90 120\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00\nAs\n0.67 0.33 0.75\nAs\n0.33 0.67 0.25", "composition_energy": 0.6479999999999999, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-07016", "zmatrix": "Li\nLi 1 2.5\nH 1 2.5 2 64\nH 3 2.7 1 77 2 -84\nO 3 1.0 1 50 2 48\nO 4 1.0 3 111 5 160", "atoms_params": {}, "local_env": "Cm\nH (1a) [OH]\nH (1a) [OH]\nO (1a) [OH]\nO (1a) [OH]\nLi (2b) [Li][O].[O].[O].[O]", "cif_p1": "data_LiHO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 4.58\n_cell_angle_alpha 89.68\n_cell_angle_beta 90.32\n_cell_angle_gamma 89.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHO\n_chemical_formula_sum 'Li2 H2 O2'\n_cell_volume 58.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.46 0.54 0.02 1.0\n Li Li1 1 0.96 0.04 0.02 1.0\n H H2 1 0.92 0.58 0.41 1.0\n H H3 1 0.42 0.08 0.62 1.0\n O O4 1 0.96 0.54 0.2 1.0\n O O5 1 0.45 0.05 0.83 1.0\n", "composition": "H2Li2O2", "crystal_llm_rep": "3.6 3.6 4.6\n89 90 89\nLi\n0.46 0.54 0.02\nLi\n0.96 0.04 0.02\nH\n0.92 0.58 0.41\nH\n0.42 0.08 0.62\nO\n0.96 0.54 0.20\nO\n0.45 0.05 0.83", "composition_energy": 0.258, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07018", "zmatrix": "Cu\nCu 1 2.8\nBr 1 2.5 2 57\nBr 3 4.0 1 94 2 93", "atoms_params": {}, "local_env": "P4/nmm\nCu (2a) Br[Cu][Cu]([Cu]Br)Br.[Cu]Br.[Cu]\nBr (2c) Br[Cu]1[Cu][Cu][Cu]1", "cif_p1": "data_CuBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 6.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBr\n_chemical_formula_sum 'Cu2 Br2'\n_cell_volume 92.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.25 0.75 0.0 1.0\n Cu Cu1 1 0.75 0.25 0.0 1.0\n Br Br2 1 0.25 0.25 0.26 1.0\n Br Br3 1 0.75 0.75 0.74 1.0\n", "composition": "Br2Cu2", "crystal_llm_rep": "3.9 3.9 6.0\n90 90 90\nCu\n0.25 0.75 0.00\nCu\n0.75 0.25 0.00\nBr\n0.25 0.25 0.26\nBr\n0.75 0.75 0.74", "composition_energy": 0.512, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-07046", "zmatrix": "Li\nLi 1 5.1\nCr 2 3.0 1 30\nFe 3 3.0 1 60 2 71\nO 3 2.0 4 43 1 -57\nO 4 2.1 5 87 3 -94\nO 3 2.0 1 47 5 -175\nO 3 2.0 4 43 2 -3", "atoms_params": {}, "local_env": "C2/m\nFe (1b) [O][Fe]([O])([O])([O])([O])[O]\nCr (1c) [O][Cr]([O])([O])([O])([O])[O]\nO (2i) [Cr]O[Cr].[Li][Li].[Li][Fe]\nO (2i) [Fe]O[Cr]([Li])[Li].[Li].[Fe]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]", "cif_p1": "data_Li2CrFeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97\n_cell_length_b 5.16\n_cell_length_c 5.15\n_cell_angle_alpha 80.45\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.74\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CrFeO4\n_chemical_formula_sum 'Li2 Cr1 Fe1 O4'\n_cell_volume 74.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 1.0 0.5 1.0\n Li Li1 1 0.0 0.0 1.0 1.0\n Cr Cr2 1 0.75 0.5 0.75 1.0\n Fe Fe3 1 0.25 0.5 0.25 1.0\n O O4 1 0.86 0.73 0.38 1.0\n O O5 1 0.64 0.27 0.12 1.0\n O O6 1 0.36 0.73 0.88 1.0\n O O7 1 0.14 0.27 0.62 1.0\n", "composition": "CrFeLi2O4", "crystal_llm_rep": "3.0 5.2 5.2\n80 90 106\nLi\n0.50 1.00 0.50\nLi\n0.00 0.00 1.00\nCr\n0.75 0.50 0.75\nFe\n0.25 0.50 0.25\nO\n0.86 0.73 0.38\nO\n0.64 0.27 0.12\nO\n0.36 0.73 0.88\nO\n0.14 0.27 0.62", "composition_energy": 0.318, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-07057", "zmatrix": "Cu\nCu 1 4.2\nCu 2 7.4 1 150\nCu 2 4.3 3 30 1 1\nGe 4 4.2 3 91 2 -126\nGe 1 4.1 2 60 4 0\nTe 3 2.6 5 53 4 -135\nTe 4 2.6 5 38 7 69\nTe 6 2.7 8 56 5 -73\nTe 4 2.6 3 33 7 126\nTe 4 2.6 2 34 6 -37\nTe 1 2.6 6 38 11 -126", "atoms_params": {}, "local_env": "P1\nTe (1a) [Cu][Te][Cu].[Cu].[Ge]\nTe (1a) [Cu][Te][Cu].[Cu].[Ge]\nTe (1a) [Cu][Te][Cu].[Cu].[Ge]\nTe (1a) [Cu][Te][Cu].[Cu].[Ge]\nTe (1a) [Cu][Te][Cu].[Ge].[Ge]\nTe (1a) [Cu][Te][Cu].[Ge].[Ge]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nGe (1a) [Te][Ge]([Te])([Te])[Te]\nGe (1a) [Te][Ge]([Te])([Te])[Te]", "cif_p1": "data_Cu2GeTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.52\n_cell_length_b 12.74\n_cell_length_c 7.36\n_cell_angle_alpha 29.98\n_cell_angle_beta 54.82\n_cell_angle_gamma 60.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2GeTe3\n_chemical_formula_sum 'Cu4 Ge2 Te6'\n_cell_volume 326.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.99 1.0 0.0 1.0\n Cu Cu1 1 1.0 0.67 0.01 1.0\n Cu Cu2 1 0.5 0.33 0.0 1.0\n Cu Cu3 1 0.49 0.66 0.01 1.0\n Ge Ge4 1 0.01 0.34 0.99 1.0\n Ge Ge5 1 0.51 0.99 0.01 1.0\n Te Te6 1 0.13 0.33 0.26 1.0\n Te Te7 1 0.13 0.67 0.23 1.0\n Te Te8 1 0.12 0.99 0.27 1.0\n Te Te9 1 0.62 0.34 0.23 1.0\n Te Te10 1 0.63 0.66 0.26 1.0\n Te Te11 1 0.63 0.99 0.27 1.0\n", "composition": "Cu4Ge2Te6", "crystal_llm_rep": "8.5 12.7 7.4\n29 54 60\nCu\n0.99 1.00 0.00\nCu\n1.00 0.67 0.01\nCu\n0.50 0.33 0.00\nCu\n0.49 0.66 0.01\nGe\n0.01 0.34 0.99\nGe\n0.51 0.99 0.01\nTe\n0.13 0.33 0.26\nTe\n0.13 0.67 0.23\nTe\n0.12 0.99 0.27\nTe\n0.62 0.34 0.23\nTe\n0.63 0.66 0.26\nTe\n0.63 0.99 0.27", "composition_energy": 3.166000000000001, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-07066", "zmatrix": "Si\nSi 1 5.1\nSi 2 7.6 1 180\nSi 3 7.6 2 180 1 -90\nSi 4 7.6 3 180 2 90\nSi 5 5.1 4 180 3 90\nSi 1 10.1 2 180 3 90\nC 1 1.9 2 180 7 -90\nC 2 1.9 1 0 8 90\nC 3 1.9 2 0 9 90\nC 4 1.9 3 0 10 90\nC 5 1.9 4 0 6 90\nC 6 1.9 5 0 12 -90\nC 6 8.2 13 180 5 90", "atoms_params": {}, "local_env": "R3m\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nSi (1a) [C][Si]([C])([C])[C]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]\nC (1a) [Si]C([Si])([Si])[Si]", "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 17.8\n_cell_length_b 17.8\n_cell_length_c 17.8\n_cell_angle_alpha 9.98\n_cell_angle_beta 9.98\n_cell_angle_gamma 9.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si7 C7'\n_cell_volume 146.96\n_cell_formula_units_Z 7\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si7 1 0.81 0.81 0.81 1.0\n Si Si8 1 0.71 0.71 0.71 1.0\n Si Si9 1 0.57 0.57 0.57 1.0\n Si Si10 1 0.43 0.43 0.43 1.0\n Si Si11 1 0.29 0.29 0.29 1.0\n Si Si12 1 0.19 0.19 0.19 1.0\n Si Si13 1 1.0 1.0 1.0 1.0\n C C0 1 0.85 0.85 0.85 1.0\n C C1 1 0.75 0.75 0.75 1.0\n C C2 1 0.61 0.61 0.61 1.0\n C C3 1 0.46 0.46 0.46 1.0\n C C4 1 0.32 0.32 0.32 1.0\n C C5 1 0.23 0.23 0.23 1.0\n C C6 1 0.04 0.04 0.04 1.0\n", "composition": "C7Si7", "crystal_llm_rep": "17.8 17.8 17.8\n9 9 9\nSi\n0.81 0.81 0.81\nSi\n0.71 0.71 0.71\nSi\n0.57 0.57 0.57\nSi\n0.43 0.43 0.43\nSi\n0.29 0.29 0.29\nSi\n0.19 0.19 0.19\nSi\n1.00 1.00 1.00\nC\n0.85 0.85 0.85\nC\n0.75 0.75 0.75\nC\n0.61 0.61 0.61\nC\n0.46 0.46 0.46\nC\n0.32 0.32 0.32\nC\n0.23 0.23 0.23\nC\n0.04 0.04 0.04", "composition_energy": 1.682650485436893, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07075", "zmatrix": "Er\nEr 1 5.1\nEr 1 3.7 2 50\nEr 2 3.7 3 83 1 -180\nFe 1 3.1 3 55 2 51\nFe 3 3.1 4 37 2 103\nFe 4 3.2 2 65 6 83\nFe 2 3.4 5 69 7 59\nO 6 2.1 2 31 4 56\nO 6 2.0 5 19 3 82\nO 2 2.5 9 118 4 -51\nO 3 2.3 1 41 5 -150\nO 5 2.0 3 44 1 55\nO 2 2.5 9 75 11 -58\nO 3 2.5 12 75 10 -58\nO 7 2.1 2 31 4 -56\nO 8 2.0 5 20 2 30\nO 6 2.0 3 48 10 -128\nO 3 2.2 14 51 9 98\nO 2 2.3 11 72 14 77", "atoms_params": {}, "local_env": "Pnma\nFe (4b) [O][Fe]([O])([O])([O])([O])[O]\nO (4c) [Er][Er]1[Fe]O[Fe]1\nEr (4c) [O][Er]([O])([O])([O])([O])[O].[O].[O]\nO (8d) [Fe]1O[Fe]2[Er]1[Er][Er]2", "cif_p1": "data_ErFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3\n_cell_length_b 5.63\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErFeO3\n_chemical_formula_sum 'Er4 Fe4 O12'\n_cell_volume 229.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er16 1 0.02 0.93 0.75 1.0\n Er Er17 1 0.52 0.57 0.25 1.0\n Er Er18 1 0.48 0.43 0.75 1.0\n Er Er19 1 0.98 0.07 0.25 1.0\n Fe Fe12 1 0.0 0.5 0.5 1.0\n Fe Fe13 1 0.5 0.0 0.5 1.0\n Fe Fe14 1 0.5 0.0 0.0 1.0\n Fe Fe15 1 0.0 0.5 0.0 1.0\n O O0 1 0.69 0.31 0.44 1.0\n O O1 1 0.19 0.19 0.56 1.0\n O O2 1 0.81 0.81 0.06 1.0\n O O3 1 0.31 0.69 0.94 1.0\n O O4 1 0.31 0.69 0.56 1.0\n O O5 1 0.81 0.81 0.44 1.0\n O O6 1 0.19 0.19 0.94 1.0\n O O7 1 0.69 0.31 0.06 1.0\n O O8 1 0.12 0.45 0.25 1.0\n O O9 1 0.62 0.05 0.75 1.0\n O O10 1 0.88 0.55 0.75 1.0\n O O11 1 0.38 0.95 0.25 1.0\n", "composition": "Er4Fe4O12", "crystal_llm_rep": "5.3 5.6 7.7\n90 90 90\nEr\n0.02 0.93 0.75\nEr\n0.52 0.57 0.25\nEr\n0.48 0.43 0.75\nEr\n0.98 0.07 0.25\nFe\n0.00 0.50 0.50\nFe\n0.50 0.00 0.50\nFe\n0.50 0.00 0.00\nFe\n0.00 0.50 0.00\nO\n0.69 0.31 0.44\nO\n0.19 0.19 0.56\nO\n0.81 0.81 0.06\nO\n0.31 0.69 0.94\nO\n0.31 0.69 0.56\nO\n0.81 0.81 0.44\nO\n0.19 0.19 0.94\nO\n0.69 0.31 0.06\nO\n0.12 0.45 0.25\nO\n0.62 0.05 0.75\nO\n0.88 0.55 0.75\nO\n0.38 0.95 0.25", "composition_energy": 0.8000000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07076", "zmatrix": "Au\nAu 1 3.0", "atoms_params": {}, "local_env": "P6_3/mmc\nAu (2c) [Au]1234[Au]567[Au]82[Au]29[Au]%10%111[Au]1%1246[Au]467[Au]89[Au]7%126[Au]2%101[Au]1%11[Au]35[Au]471", "cif_p1": "data_Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.94\n_cell_length_b 2.94\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au\n_chemical_formula_sum Au2\n_cell_volume 36.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.33 0.67 0.25 1.0\n Au Au1 1 0.67 0.33 0.75 1.0\n", "composition": "Au2", "crystal_llm_rep": "2.9 2.9 4.9\n90 90 120\nAu\n0.33 0.67 0.25\nAu\n0.67 0.33 0.75", "composition_energy": 0.078, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07077", "zmatrix": "Sr\nSr 1 7.1\nHf 1 3.6 2 178\nHf 2 3.6 1 0 3 3\nO 4 2.1 2 48 1 167\nO 4 2.1 5 92 2 49\nO 4 2.1 1 48 6 58\nO 4 2.1 5 88 7 116\nO 4 2.1 5 89 8 89\nO 4 2.1 7 89 6 -89", "atoms_params": {}, "local_env": "Imma\nHf (2a) [O][Hf]([O])([O])([O])([O])[O]\nO (2e) [Hf]O[Hf].[Sr]\nSr (2e) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4g) O1[Hf]2[Sr][Hf]1[Sr]2", "cif_p1": "data_SrHfO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.83\n_cell_length_b 5.81\n_cell_length_c 5.81\n_cell_angle_alpha 60.3\n_cell_angle_beta 59.9\n_cell_angle_gamma 59.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHfO3\n_chemical_formula_sum 'Sr2 Hf2 O6'\n_cell_volume 139.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr6 1 0.25 0.26 0.24 1.0\n Sr Sr7 1 0.75 0.74 0.76 1.0\n Hf Hf8 1 0.0 0.0 0.0 1.0\n Hf Hf9 1 0.5 0.5 0.5 1.0\n O O0 1 0.71 0.29 0.79 1.0\n O O1 1 0.79 0.71 0.21 1.0\n O O2 1 0.29 0.71 0.21 1.0\n O O3 1 0.21 0.29 0.79 1.0\n O O4 1 0.25 0.82 0.68 1.0\n O O5 1 0.75 0.18 0.32 1.0\n", "composition": "Hf2O6Sr2", "crystal_llm_rep": "5.8 5.8 5.8\n60 59 59\nSr\n0.25 0.26 0.24\nSr\n0.75 0.74 0.76\nHf\n0.00 0.00 0.00\nHf\n0.50 0.50 0.50\nO\n0.71 0.29 0.79\nO\n0.79 0.71 0.21\nO\n0.29 0.71 0.21\nO\n0.21 0.29 0.79\nO\n0.25 0.82 0.68\nO\n0.75 0.18 0.32", "composition_energy": 0.9740000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07083", "zmatrix": "Cd\nIn 1 4.2\nIn 2 4.2 1 61\nSe 3 2.6 2 38 1 -42\nSe 3 2.6 4 112 2 68\nSe 1 2.7 4 116 2 55\nSe 2 2.6 4 112 5 -37", "atoms_params": {}, "local_env": "I-42m\nCd (1b) [Se][Cd]([Se])([Se])[Se]\nIn (2d) [Se][In]([Se])[Se].[Se]\nSe (4i) [In][Se][In].[Cd]", "cif_p1": "data_Cd(InSe2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 7.37\n_cell_angle_alpha 113.54\n_cell_angle_beta 113.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd(InSe2)2\n_chemical_formula_sum 'Cd1 In2 Se4'\n_cell_volume 210.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.5 0.5 0.0 1.0\n In In1 1 0.25 0.75 0.5 1.0\n In In2 1 0.75 0.25 0.5 1.0\n Se Se3 1 0.34 0.34 0.23 1.0\n Se Se4 1 0.66 0.11 0.77 1.0\n Se Se5 1 0.89 0.89 0.23 1.0\n Se Se6 1 0.11 0.66 0.77 1.0\n", "composition": "CdIn2Se4", "crystal_llm_rep": "5.9 5.9 7.4\n113 113 90\nCd\n0.50 0.50 0.00\nIn\n0.25 0.75 0.50\nIn\n0.75 0.25 0.50\nSe\n0.34 0.34 0.23\nSe\n0.66 0.11 0.77\nSe\n0.89 0.89 0.23\nSe\n0.11 0.66 0.77", "composition_energy": 2.59, "geometry_energy": 0.8571428571428571}, {"mbid": "mb-log-gvrh-07084", "zmatrix": "K\nK 1 6.9\nK 1 4.9 2 47\nK 2 4.9 3 87 1 -180\nMg 3 4.1 4 36 2 94\nMg 1 4.1 3 56 2 47\nMg 2 4.4 6 70 5 117\nMg 4 4.3 2 58 7 1\nCl 3 3.2 1 45 6 -141\nCl 2 3.5 7 97 8 92\nCl 6 2.5 5 10 3 -97\nCl 5 2.5 2 43 3 -59\nCl 6 2.5 7 8 2 -11\nCl 5 2.5 3 52 11 -120\nCl 2 3.3 10 64 13 -65\nCl 3 3.2 12 65 14 100\nCl 8 2.5 2 43 4 -61\nCl 3 3.5 9 65 14 15\nCl 2 3.5 12 65 15 15\nCl 6 2.5 3 48 2 -54", "atoms_params": {}, "local_env": "Pnma\nMg (4b) Cl[Mg]Cl.[Cl].[Cl].[Cl].[Cl]\nK (4c) Cl[K].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (4c) [Mg]Cl.[Mg].[K].[K]\nCl (8d) [Mg]Cl.[Mg].[K].[K].[K]", "cif_p1": "data_KMgCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.03\n_cell_length_b 7.08\n_cell_length_c 10.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMgCl3\n_chemical_formula_sum 'K4 Mg4 Cl12'\n_cell_volume 498.96\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K16 1 0.01 0.97 0.75 1.0\n K K17 1 0.51 0.53 0.25 1.0\n K K18 1 0.49 0.47 0.75 1.0\n K K19 1 0.99 0.03 0.25 1.0\n Mg Mg0 1 0.5 0.0 0.5 1.0\n Mg Mg1 1 0.0 0.5 0.5 1.0\n Mg Mg2 1 0.0 0.5 0.0 1.0\n Mg Mg3 1 0.5 0.0 0.0 1.0\n Cl Cl4 1 0.29 0.71 0.97 1.0\n Cl Cl5 1 0.79 0.79 0.03 1.0\n Cl Cl6 1 0.21 0.21 0.53 1.0\n Cl Cl7 1 0.71 0.29 0.47 1.0\n Cl Cl8 1 0.05 0.49 0.25 1.0\n Cl Cl9 1 0.55 0.01 0.75 1.0\n Cl Cl10 1 0.45 0.99 0.25 1.0\n Cl Cl11 1 0.95 0.51 0.75 1.0\n Cl Cl12 1 0.71 0.29 0.03 1.0\n Cl Cl13 1 0.21 0.21 0.97 1.0\n Cl Cl14 1 0.79 0.79 0.47 1.0\n Cl Cl15 1 0.29 0.71 0.53 1.0\n", "composition": "Cl12K4Mg4", "crystal_llm_rep": "7.0 7.1 10.0\n90 90 90\nK\n0.01 0.97 0.75\nK\n0.51 0.53 0.25\nK\n0.49 0.47 0.75\nK\n0.99 0.03 0.25\nMg\n0.50 0.00 0.50\nMg\n0.00 0.50 0.50\nMg\n0.00 0.50 0.00\nMg\n0.50 0.00 0.00\nCl\n0.29 0.71 0.97\nCl\n0.79 0.79 0.03\nCl\n0.21 0.21 0.53\nCl\n0.71 0.29 0.47\nCl\n0.05 0.49 0.25\nCl\n0.55 0.01 0.75\nCl\n0.45 0.99 0.25\nCl\n0.95 0.51 0.75\nCl\n0.71 0.29 0.03\nCl\n0.21 0.21 0.97\nCl\n0.79 0.79 0.47\nCl\n0.29 0.71 0.53", "composition_energy": 3.308, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07105", "zmatrix": "Na\nV 1 10.3\nSe 1 4.8 2 180\nSe 1 4.8 2 0 3 90", "atoms_params": {}, "local_env": "R-3m\nV (1a) [Se][V]([Se])([Se])([Se])([Se])[Se]\nNa (1b) [Na][Se].[Se].[Se].[Se].[Se].[Se]\nSe (2c) [V][Se][V].[Na].[Na].[Na].[V]", "cif_p1": "data_NaVSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.2\n_cell_length_b 7.2\n_cell_length_c 7.2\n_cell_angle_alpha 30.42\n_cell_angle_beta 30.42\n_cell_angle_gamma 30.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaVSe2\n_chemical_formula_sum 'Na1 V1 Se2'\n_cell_volume 84.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n Se Se2 1 0.73 0.73 0.73 1.0\n Se Se3 1 0.27 0.27 0.27 1.0\n", "composition": "NaSe2V", "crystal_llm_rep": "7.2 7.2 7.2\n30 30 30\nNa\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nSe\n0.73 0.73 0.73\nSe\n0.27 0.27 0.27", "composition_energy": 0.6279999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07106", "zmatrix": "Si\nSi 1 3.1\nSi 1 3.1 2 124\nSi 3 3.1 1 95 2 -61\nO 1 1.6 3 93 2 128\nO 2 3.6 1 84 3 -36\nO 1 1.6 5 112 2 106\nO 4 1.6 3 15 1 -117\nO 4 1.6 8 109 3 4\nO 1 1.6 3 15 5 176\nO 2 1.6 6 42 1 115\nO 1 1.6 2 15 10 -71", "atoms_params": {}, "local_env": "P4_12_12\nSi (4a) [O][Si]([O])([O])[O]\nO (8b) [Si]O[Si]", "cif_p1": "data_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 183.29\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si8 1 0.71 0.71 0.5 1.0\n Si Si9 1 0.79 0.21 0.75 1.0\n Si Si10 1 0.21 0.79 0.25 1.0\n Si Si11 1 0.29 0.29 0.0 1.0\n O O0 1 0.91 0.76 0.33 1.0\n O O1 1 0.09 0.24 0.83 1.0\n O O2 1 0.76 0.91 0.67 1.0\n O O3 1 0.26 0.59 0.08 1.0\n O O4 1 0.24 0.09 0.17 1.0\n O O5 1 0.41 0.74 0.42 1.0\n O O6 1 0.59 0.26 0.92 1.0\n O O7 1 0.74 0.41 0.58 1.0\n", "composition": "O8Si4", "crystal_llm_rep": "5.1 5.1 7.1\n90 90 90\nSi\n0.71 0.71 0.50\nSi\n0.79 0.21 0.75\nSi\n0.21 0.79 0.25\nSi\n0.29 0.29 0.00\nO\n0.91 0.76 0.33\nO\n0.09 0.24 0.83\nO\n0.76 0.91 0.67\nO\n0.26 0.59 0.08\nO\n0.24 0.09 0.17\nO\n0.41 0.74 0.42\nO\n0.59 0.26 0.92\nO\n0.74 0.41 0.58", "composition_energy": 1.0215145631067966, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07123", "zmatrix": "Hf\nCo 1 2.7", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [Co]12[Hf@]34[Co]5[Hf@@]61[Co@@]17[Hf@]85[Co@@]53[Hf]39%101[Co@@]14[Hf@@]42[Co@@]63[Hf@@]27[Co@@]94[Hf@@]51[Co@]8%102\nCo (1b) [Hf]12345[Hf]6789[Co@@]%103[Hf]3%11%121[Co@@]12[Hf]2%13%14%15[Co]%16463[Hf]31%13[Co@]1%12[Hf]49%10%11[Co@@]68[Hf]8%14%16([Co@@]572)[Hf]146[Co@@]%1538", "cif_p1": "data_HfCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15\n_cell_length_b 3.15\n_cell_length_c 3.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCo\n_chemical_formula_sum 'Hf1 Co1'\n_cell_volume 31.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.0 0.0 0.0 1.0\n Co Co0 1 0.5 0.5 0.5 1.0\n", "composition": "CoHf", "crystal_llm_rep": "3.2 3.2 3.2\n90 90 90\nHf\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50", "composition_energy": 0.086, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07125", "zmatrix": "C\nC 1 1.4", "atoms_params": {}, "local_env": "P6/mmm\nC (2c) [C][C]([C])[C]", "cif_p1": "data_C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 10.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural C\n_chemical_formula_sum C2\n_cell_volume 52.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.0 0.0 0.25 1.0\n C C1 1 0.33 0.67 0.25 1.0\n", "composition": "C2", "crystal_llm_rep": "2.5 2.5 10.0\n90 90 120\nC\n0.00 0.00 0.25\nC\n0.33 0.67 0.25", "composition_energy": 0.21, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07126", "zmatrix": "Ca\nAl 1 3.3\nSi 2 2.4 1 68", "atoms_params": {}, "local_env": "P-6m2\nCa (1a) [Si]1=[Al][Si]=[Al][Si]=[Al]1.[Ca][Si]1=[Al][Si]=[Al][Si]=[Al]1\nSi (1d) [Ca][Si@]12[Al]3[Ca][Al@@]2([Ca]3)[Ca][Al]1([Ca])[Ca]\nAl (1f) [Ca][Si]1([Ca])([Ca])[Ca][Si@]23[Al]1[Si]([Ca]2)[Ca]3", "cif_p1": "data_CaAlSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlSi\n_chemical_formula_sum 'Ca1 Al1 Si1'\n_cell_volume 67.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca2 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.67 0.33 0.5 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n", "composition": "AlCaSi", "crystal_llm_rep": "4.2 4.2 4.4\n90 90 120\nCa\n0.00 0.00 0.00\nAl\n0.67 0.33 0.50\nSi\n0.33 0.67 0.50", "composition_energy": 0.878378640776699, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07132", "zmatrix": "La\nLa 1 5.4\nTe 1 3.3 2 37\nTe 2 3.3 1 37 3 180\nCl 2 3.0 3 72 4 -146\nCl 2 3.0 5 64 3 78", "atoms_params": {}, "local_env": "P4/nmm\nCl (2a) Cl[La]12(Cl)[Te][La]2[Te]1.Cl[La]1[Te][La]([Te]1)(Cl)Cl\nLa (2c) Cl[La]([Te])([Te])([Te])([Te])([Te])(Cl)(Cl)Cl\nTe (2c) Cl[La][Te][La]1([Te][La])([Te][La]Cl)[Te][La]([Te]1)(Cl)Cl", "cif_p1": "data_LaTeCl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 8.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTeCl\n_chemical_formula_sum 'La2 Te2 Cl2'\n_cell_volume 173.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.75 0.75 0.76 1.0\n La La1 1 0.25 0.25 0.24 1.0\n Te Te2 1 0.75 0.75 0.36 1.0\n Te Te3 1 0.25 0.25 0.64 1.0\n Cl Cl4 1 0.75 0.25 0.0 1.0\n Cl Cl5 1 0.25 0.75 0.0 1.0\n", "composition": "Cl2La2Te2", "crystal_llm_rep": "4.6 4.6 8.3\n90 90 90\nLa\n0.75 0.75 0.76\nLa\n0.25 0.25 0.24\nTe\n0.75 0.75 0.36\nTe\n0.25 0.25 0.64\nCl\n0.75 0.25 0.00\nCl\n0.25 0.75 0.00", "composition_energy": 1.2840000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07134", "zmatrix": "Zn\nZn 1 4.3\nZn 2 4.3 1 123\nTe 2 2.7 1 37 3 36\nTe 1 2.7 4 106 2 180\nTe 3 2.7 4 57 2 180", "atoms_params": {}, "local_env": "P3_1\nZn (3a) [Te][Zn]([Te])([Te])[Te]\nTe (3a) [Zn][Te][Zn].[Zn].[Zn]", "cif_p1": "data_ZnTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 10.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTe\n_chemical_formula_sum 'Zn3 Te3'\n_cell_volume 177.26\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.66 0.64 0.69 1.0\n Zn Zn1 1 0.98 0.34 0.36 1.0\n Zn Zn2 1 0.36 0.02 0.03 1.0\n Te Te3 1 0.65 0.67 0.44 1.0\n Te Te4 1 0.33 0.98 0.78 1.0\n Te Te5 1 0.02 0.35 0.11 1.0\n", "composition": "Te3Zn3", "crystal_llm_rep": "4.4 4.4 10.7\n90 90 119\nZn\n0.66 0.64 0.69\nZn\n0.98 0.34 0.36\nZn\n0.36 0.02 0.03\nTe\n0.65 0.67 0.44\nTe\n0.33 0.98 0.78\nTe\n0.02 0.35 0.11", "composition_energy": 1.5660000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07135", "zmatrix": "Dy\nDy 1 6.8\nP 1 3.0 2 67\nP 2 3.0 1 67 3 -180\nP 3 2.2 1 109 2 4\nP 4 2.2 2 109 5 -97\nP 4 2.2 6 84 2 -108\nP 3 2.2 5 84 1 -108\nP 5 2.2 2 41 7 -32\nP 6 2.2 4 111 2 15\nP 7 2.2 9 43 1 -45\nP 8 2.2 3 111 1 -15", "atoms_params": {}, "local_env": "P2_1/m\nDy (2e) [P][Dy]([P])([P])([P])([P])[P].[P].[P]\nP (2e) [P][P]([Dy])([Dy])[P]\nP (4f) [P][P]([Dy])([Dy])[P]\nP (4f) [P][P]1([P])[P][P][Dy]1", "cif_p1": "data_DyP5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.95\n_cell_length_b 5.36\n_cell_length_c 9.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 102.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyP5\n_chemical_formula_sum 'Dy2 P10'\n_cell_volume 244.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy10 1 0.0 0.35 0.25 1.0\n Dy Dy11 1 1.0 0.65 0.75 1.0\n P P0 1 0.28 0.89 0.25 1.0\n P P1 1 0.72 0.11 0.75 1.0\n P P2 1 0.62 0.96 0.41 1.0\n P P3 1 0.38 0.04 0.91 1.0\n P P4 1 0.38 0.04 0.59 1.0\n P P5 1 0.62 0.96 0.09 1.0\n P P6 1 0.71 0.6 0.47 1.0\n P P7 1 0.29 0.4 0.97 1.0\n P P8 1 0.29 0.4 0.53 1.0\n P P9 1 0.71 0.6 0.03 1.0\n", "composition": "Dy2P10", "crystal_llm_rep": "5.0 5.4 9.4\n90 90 102\nDy\n0.00 0.35 0.25\nDy\n1.00 0.65 0.75\nP\n0.28 0.89 0.25\nP\n0.72 0.11 0.75\nP\n0.62 0.96 0.41\nP\n0.38 0.04 0.91\nP\n0.38 0.04 0.59\nP\n0.62 0.96 0.09\nP\n0.71 0.60 0.47\nP\n0.29 0.40 0.97\nP\n0.29 0.40 0.53\nP\n0.71 0.60 0.03", "composition_energy": 3.0640000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07145", "zmatrix": "Zn\nCu 1 3.9\nCu 2 3.9 1 60\nSn 1 3.9 2 60 3 71\nS 4 2.5 2 89 3 89\nS 2 2.3 3 34 1 32\nS 3 2.3 6 108 1 61\nS 2 2.3 6 108 7 32", "atoms_params": {}, "local_env": "I-42m\nZn (1a) [S][Zn]([S])([S])[S]\nSn (1b) [S][Sn]([S])([S])[S]\nCu (2d) [S][Cu]([S])([S])[S]\nS (4i) [Cu]S([Sn])([Zn])[Cu]", "cif_p1": "data_ZnCu2SnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 6.7\n_cell_angle_alpha 114.02\n_cell_angle_beta 114.02\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCu2SnS4\n_chemical_formula_sum 'Zn1 Cu2 Sn1 S4'\n_cell_volume 162.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Sn Sn3 1 0.5 0.5 0.0 1.0\n S S4 1 0.89 0.89 0.27 1.0\n S S5 1 0.38 0.38 0.27 1.0\n S S6 1 0.11 0.62 0.73 1.0\n S S7 1 0.62 0.11 0.73 1.0\n", "composition": "Cu2S4SnZn", "crystal_llm_rep": "5.5 5.5 6.7\n114 114 90\nZn\n0.00 0.00 0.00\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nSn\n0.50 0.50 0.00\nS\n0.89 0.89 0.27\nS\n0.38 0.38 0.27\nS\n0.11 0.62 0.73\nS\n0.62 0.11 0.73", "composition_energy": 1.7970000000000002, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-07146", "zmatrix": "Mg\nMg 1 5.2\nMg 1 4.2 2 66\nMg 1 3.3 2 85 3 -149\nMg 2 3.3 1 39 3 56\nMg 3 3.3 5 88 2 -85\nIn 3 3.0 1 45 5 -83\nIn 3 3.0 2 30 5 124\nIn 2 3.0 1 30 4 31", "atoms_params": {}, "local_env": "P-62m\nIn (1b) [Mg][In]([Mg][In]1[Mg][In]([Mg]1)[Mg])[Mg].[Mg].[Mg].[Mg]\nIn (2c) [Mg][In]([Mg])[Mg].[Mg][In]([Mg])[Mg].[Mg][In]([Mg])[Mg]\nMg (3f) [Mg][In]([Mg][In]([Mg][In]1[Mg][In]([Mg]1)[Mg])[Mg])[Mg].[Mg]\nMg (3g) [Mg][In]1[Mg][In]([Mg]1)[Mg][In]1[Mg][In]2[Mg][In]([Mg]1)[Mg]2.[Mg]", "cif_p1": "data_Mg2In\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.41\n_cell_length_b 8.41\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2In\n_chemical_formula_sum 'Mg6 In3'\n_cell_volume 210.2\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg3 1 0.29 0.0 0.0 1.0\n Mg Mg4 1 0.71 0.71 0.0 1.0\n Mg Mg5 1 0.0 0.29 0.0 1.0\n Mg Mg6 1 0.63 0.0 0.5 1.0\n Mg Mg7 1 0.37 0.37 0.5 1.0\n Mg Mg8 1 0.0 0.63 0.5 1.0\n In In0 1 0.0 0.0 0.5 1.0\n In In1 1 0.33 0.67 0.0 1.0\n In In2 1 0.67 0.33 0.0 1.0\n", "composition": "In3Mg6", "crystal_llm_rep": "8.4 8.4 3.4\n90 90 120\nMg\n0.29 0.00 0.00\nMg\n0.71 0.71 0.00\nMg\n0.00 0.29 0.00\nMg\n0.63 0.00 0.50\nMg\n0.37 0.37 0.50\nMg\n0.00 0.63 0.50\nIn\n0.00 0.00 0.50\nIn\n0.33 0.67 0.00\nIn\n0.67 0.33 0.00", "composition_energy": 2.463, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07167", "zmatrix": "Co\nCo 1 3.9\nCo 2 6.7 1 73\nCo 1 3.9 2 60 3 80\nAs 2 2.4 4 65 1 -146\nAs 1 2.4 2 65 5 -112\nAs 6 3.4 5 40 2 -163\nAs 4 2.4 7 67 1 74\nS 1 2.3 8 60 7 73\nS 4 2.3 5 60 7 73\nS 2 2.3 6 60 5 61\nS 2 2.3 4 32 1 -21", "atoms_params": {}, "local_env": "P2_13\nS (4a) [Co]S([As])([Co])[Co]\nAs (4a) [S][As]([Co])[Co].[Co]\nCo (4a) [S][Co]([As])([As])([As])([S])[S]", "cif_p1": "data_CoAsS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAsS\n_chemical_formula_sum 'Co4 As4 S4'\n_cell_volume 174.12\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co4 1 0.51 0.49 0.99 1.0\n Co Co5 1 0.49 0.99 0.51 1.0\n Co Co6 1 0.01 0.01 0.01 1.0\n Co Co7 1 0.99 0.51 0.49 1.0\n As As8 1 0.62 0.88 0.12 1.0\n As As9 1 0.12 0.62 0.88 1.0\n As As10 1 0.38 0.38 0.38 1.0\n As As11 1 0.88 0.12 0.62 1.0\n S S0 1 0.38 0.12 0.88 1.0\n S S1 1 0.88 0.38 0.12 1.0\n S S2 1 0.12 0.88 0.38 1.0\n S S3 1 0.62 0.62 0.62 1.0\n", "composition": "As4Co4S4", "crystal_llm_rep": "5.6 5.6 5.6\n90 90 90\nCo\n0.51 0.49 0.99\nCo\n0.49 0.99 0.51\nCo\n0.01 0.01 0.01\nCo\n0.99 0.51 0.49\nAs\n0.62 0.88 0.12\nAs\n0.12 0.62 0.88\nAs\n0.38 0.38 0.38\nAs\n0.88 0.12 0.62\nS\n0.38 0.12 0.88\nS\n0.88 0.38 0.12\nS\n0.12 0.88 0.38\nS\n0.62 0.62 0.62", "composition_energy": 2.388, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-07168", "zmatrix": "In\nIn 1 3.5\nBi 2 3.2 1 56\nBi 1 3.2 2 56 3 180", "atoms_params": {}, "local_env": "P4/nmm\nIn (2b) [Bi]1[In][Bi]2[In][Bi]3[In]2[Bi]([In]1)[In]3.[Bi].[Bi].[Bi].[Bi]\nBi (2c) [Bi]1[In][Bi][In][Bi][In][Bi][In]1.[In][Bi]([In])[In].[In]", "cif_p1": "data_InBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBi\n_chemical_formula_sum 'In2 Bi2'\n_cell_volume 123.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.5 0.75 0.25 1.0\n In In1 1 0.5 0.25 0.75 1.0\n Bi Bi2 1 0.9 0.75 0.75 1.0\n Bi Bi3 1 0.1 0.25 0.25 1.0\n", "composition": "Bi2In2", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nIn\n0.50 0.75 0.25\nIn\n0.50 0.25 0.75\nBi\n0.90 0.75 0.75\nBi\n0.10 0.25 0.25", "composition_energy": 2.234, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07172", "zmatrix": "Ca\nZr 1 3.4\nSi 2 3.4 1 63\nSi 2 3.4 1 63 3 -180\nO 3 1.6 2 27 1 147\nO 4 1.6 2 27 1 147\nO 3 1.6 1 43 5 -131\nO 4 1.6 1 43 6 -131\nO 1 3.2 8 71 4 -111\nO 2 2.2 1 42 5 -86\nO 2 2.2 1 42 6 -86", "atoms_params": {}, "local_env": "C2\nO (1a) [Si]O[Si]\nCa (1b) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nSi (2c) [O][Si]([O])([O])[O]\nO (2c) [Si]O[Zr]\nO (2c) [Si]O[Zr]\nO (2c) [Si]O[Zr].[Ca]", "cif_p1": "data_CaZrSi2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 5.59\n_cell_length_c 5.59\n_cell_angle_alpha 103.68\n_cell_angle_beta 97.22\n_cell_angle_gamma 97.22\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZrSi2O7\n_chemical_formula_sum 'Ca1 Zr1 Si2 O7'\n_cell_volume 141.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca9 1 0.5 0.3 0.7 1.0\n Zr Zr10 1 0.5 0.68 0.32 1.0\n Si Si7 1 0.92 0.22 0.21 1.0\n Si Si8 1 0.08 0.79 0.78 1.0\n O O0 1 0.71 0.41 0.12 1.0\n O O1 1 0.29 0.88 0.59 1.0\n O O2 1 0.74 0.04 0.34 1.0\n O O3 1 0.26 0.66 0.96 1.0\n O O4 1 0.0 0.06 0.94 1.0\n O O5 1 0.78 0.62 0.62 1.0\n O O6 1 0.22 0.38 0.38 1.0\n", "composition": "CaO7Si2Zr", "crystal_llm_rep": "4.7 5.6 5.6\n103 97 97\nCa\n0.50 0.30 0.70\nZr\n0.50 0.68 0.32\nSi\n0.92 0.22 0.21\nSi\n0.08 0.79 0.78\nO\n0.71 0.41 0.12\nO\n0.29 0.88 0.59\nO\n0.74 0.04 0.34\nO\n0.26 0.66 0.96\nO\n0.00 0.06 0.94\nO\n0.78 0.62 0.62\nO\n0.22 0.38 0.38", "composition_energy": 0.9977572815533984, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07179", "zmatrix": "Ge\nGe 1 4.2\nGe 2 3.6 1 55\nGe 1 3.6 2 55 3 -119\nPt 3 2.6 2 80 1 -127\nPt 4 2.5 3 0 1 145", "atoms_params": {}, "local_env": "Pnnm\nPt (2a) [Ge][Pt]12([Ge])([Ge][Pt][Ge]1)[Ge][Pt][Ge]2\nGe (4g) [Ge][Pt]1[Pt]([Ge]1([Ge])[Pt])[Ge]", "cif_p1": "data_Ge2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98\n_cell_length_b 5.84\n_cell_length_c 6.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2Pt\n_chemical_formula_sum 'Ge4 Pt2'\n_cell_volume 109.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.83 0.37 1.0\n Ge Ge1 1 0.0 0.17 0.63 1.0\n Ge Ge2 1 0.5 0.33 0.13 1.0\n Ge Ge3 1 0.5 0.67 0.87 1.0\n Pt Pt4 1 0.0 0.0 0.0 1.0\n Pt Pt5 1 0.5 0.5 0.5 1.0\n", "composition": "Ge4Pt2", "crystal_llm_rep": "3.0 5.8 6.3\n90 90 90\nGe\n0.00 0.83 0.37\nGe\n0.00 0.17 0.63\nGe\n0.50 0.33 0.13\nGe\n0.50 0.67 0.87\nPt\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50", "composition_energy": 1.6760000000000002, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-07180", "zmatrix": "Cu\nCu 1 3.9\nW 1 2.7 2 45\nS 1 4.6 2 65 3 -162\nS 4 4.2 1 66 3 98\nS 5 4.1 4 61 2 -61\nS 3 2.2 1 55 2 -45", "atoms_params": {}, "local_env": "P-42m\nW (1a) [Cu]1[S@@]2[Cu][S@@]3[W]4562[S@]1[Cu]4[S@]5[Cu]36\nCu (2e) S1[W]2[Cu]341(S2)S[W]4S3\nS (4n) [Cu]1[W]2[S]1[Cu]2", "cif_p1": "data_Cu2WS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.46\n_cell_length_c 5.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2WS4\n_chemical_formula_sum 'Cu2 W1 S4'\n_cell_volume 169.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu4 1 0.0 0.5 0.0 1.0\n Cu Cu5 1 0.0 0.0 0.5 1.0\n W W6 1 0.0 0.0 0.0 1.0\n S S0 1 0.23 0.76 0.76 1.0\n S S1 1 0.77 0.76 0.24 1.0\n S S2 1 0.77 0.24 0.76 1.0\n S S3 1 0.23 0.24 0.24 1.0\n", "composition": "Cu2S4W", "crystal_llm_rep": "5.7 5.5 5.5\n90 90 90\nCu\n0.00 0.50 0.00\nCu\n0.00 0.00 0.50\nW\n0.00 0.00 0.00\nS\n0.23 0.76 0.76\nS\n0.77 0.76 0.24\nS\n0.77 0.24 0.76\nS\n0.23 0.24 0.24", "composition_energy": 1.173, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-07187", "zmatrix": "Zn\nCu 1 4.3\nCu 1 4.3 2 60\nGe 2 4.3 3 60 1 -71\nTe 2 2.6 3 33 4 35\nTe 2 2.6 5 107 1 61\nTe 3 2.6 5 107 6 30\nTe 4 2.7 5 106 2 63", "atoms_params": {}, "local_env": "I-42m\nZn (1a) [Te][Zn]([Te])([Te])[Te]\nGe (1b) [Te][Ge]([Te])([Te])[Te]\nCu (2d) [Te][Cu]([Te])([Te])[Te]\nTe (4i) [Cu][Te][Cu].[Zn].[Ge]", "cif_p1": "data_ZnCu2GeTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 7.41\n_cell_angle_alpha 114.26\n_cell_angle_beta 114.26\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCu2GeTe4\n_chemical_formula_sum 'Zn1 Cu2 Ge1 Te4'\n_cell_volume 224.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn2 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.25 0.75 0.5 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Ge Ge3 1 0.5 0.5 0.0 1.0\n Te Te4 1 0.38 0.38 0.27 1.0\n Te Te5 1 0.12 0.62 0.73 1.0\n Te Te6 1 0.62 0.12 0.73 1.0\n Te Te7 1 0.88 0.88 0.27 1.0\n", "composition": "Cu2GeTe4Zn", "crystal_llm_rep": "6.1 6.1 7.4\n114 114 89\nZn\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.75 0.25 0.50\nGe\n0.50 0.50 0.00\nTe\n0.38 0.38 0.27\nTe\n0.12 0.62 0.73\nTe\n0.62 0.12 0.73\nTe\n0.88 0.88 0.27", "composition_energy": 2.1050000000000004, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-07191", "zmatrix": "Si\nSi 1 3.1\nC 2 1.9 1 35\nC 1 1.9 3 109 2 0", "atoms_params": {}, "local_env": "P6_3mc\nSi (2b) [C][Si]([C])([C])[C]\nC (2b) [Si]C([Si])([Si])[Si]", "cif_p1": "data_SiC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.09\n_cell_length_b 3.09\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiC\n_chemical_formula_sum 'Si2 C2'\n_cell_volume 42.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si2 1 0.33 0.67 0.5 1.0\n Si Si3 1 0.67 0.33 1.0 1.0\n C C0 1 0.33 0.67 0.88 1.0\n C C1 1 0.67 0.33 0.38 1.0\n", "composition": "C2Si2", "crystal_llm_rep": "3.1 3.1 5.1\n90 90 119\nSi\n0.33 0.67 0.50\nSi\n0.67 0.33 1.00\nC\n0.33 0.67 0.88\nC\n0.67 0.33 0.38", "composition_energy": 0.48075728155339803, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07195", "zmatrix": "Cr\nB 1 3.5\nB 2 1.9 1 75\nB 2 1.7 3 90 1 123\nB 3 1.7 4 47 2 -180", "atoms_params": {}, "local_env": "Immm\nCr (1a) B1=B[B@]23[Cr]4567[B@]1(B4[B]2)[B@@]15B=B[B@]36B7[B]1\nB (4l) [B]1[Cr]2B3[B]41B2[Cr]1B4[Cr]31", "cif_p1": "data_CrB4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.85\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 75.04\n_cell_angle_beta 68.54\n_cell_angle_gamma 68.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrB4\n_chemical_formula_sum 'Cr1 B4'\n_cell_volume 37.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr4 1 0.0 0.0 0.0 1.0\n B B0 1 0.66 0.54 0.15 1.0\n B B1 1 0.66 0.15 0.54 1.0\n B B2 1 0.34 0.85 0.46 1.0\n B B3 1 0.34 0.46 0.85 1.0\n", "composition": "B4Cr", "crystal_llm_rep": "2.9 3.9 3.9\n75 68 68\nCr\n0.00 0.00 0.00\nB\n0.66 0.54 0.15\nB\n0.66 0.15 0.54\nB\n0.34 0.85 0.46\nB\n0.34 0.46 0.85", "composition_energy": 0.7349999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-07205", "zmatrix": "V\nV 1 3.3\nV 2 4.9 1 139\nV 3 3.3 2 41 1 0\nAs 2 2.5 4 52 3 -30\nAs 4 2.8 5 84 2 -100\nAs 4 2.5 2 52 1 30\nAs 2 2.8 7 84 5 100\nRh 6 2.4 7 32 1 0\nRh 5 2.4 6 44 3 -44\nRh 8 2.4 5 32 3 0\nRh 7 2.4 8 44 1 44", "atoms_params": {}, "local_env": "Pnma\nAs (4c) [As]12[Rh]345[Rh@@]67[Rh]891[V@@]13[V@]34[Rh]42([V@]563)[V@]81[V@@]794\nV (4c) [Rh]1[As]2[Rh]3[As]4[Rh]563[V@@]32[As]1[Rh]5[As]6[Rh][As]3[Rh]4\nRh (4c) [V]12[V]3[V]4[Rh]567[V]2[Rh]289[V]%10[V]1[As]2[Rh]68([As]35)([As]4%10)[As]79", "cif_p1": "data_VAsRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 6.16\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAsRh\n_chemical_formula_sum 'V4 As4 Rh4'\n_cell_volume 175.66\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.75 0.97 0.18 1.0\n V V1 1 0.75 0.47 0.32 1.0\n V V2 1 0.25 0.03 0.82 1.0\n V V3 1 0.25 0.53 0.68 1.0\n As As4 1 0.75 0.26 0.62 1.0\n As As5 1 0.75 0.76 0.88 1.0\n As As6 1 0.25 0.74 0.38 1.0\n As As7 1 0.25 0.24 0.12 1.0\n Rh Rh8 1 0.75 0.85 0.56 1.0\n Rh Rh9 1 0.75 0.35 0.94 1.0\n Rh Rh10 1 0.25 0.15 0.44 1.0\n Rh Rh11 1 0.25 0.65 0.06 1.0\n", "composition": "As4Rh4V4", "crystal_llm_rep": "3.9 6.2 7.3\n90 90 90\nV\n0.75 0.97 0.18\nV\n0.75 0.47 0.32\nV\n0.25 0.03 0.82\nV\n0.25 0.53 0.68\nAs\n0.75 0.26 0.62\nAs\n0.75 0.76 0.88\nAs\n0.25 0.74 0.38\nAs\n0.25 0.24 0.12\nRh\n0.75 0.85 0.56\nRh\n0.75 0.35 0.94\nRh\n0.25 0.15 0.44\nRh\n0.25 0.65 0.06", "composition_energy": 1.5119999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07210", "zmatrix": "K\nK 1 4.3\nAl 1 3.6 2 53\nF 1 5.4 2 67 3 116\nF 2 2.9 4 35 3 -100\nF 1 2.9 4 35 5 129\nF 3 1.9 1 58 2 -62\nF 3 1.8 7 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nAl (1a) F[Al](F)(F)(F)(F)F\nF (1b) F[Al](F)(F)(F)F.F[Al](F)(F)F\nK (2e) F[K].[F].[F].[F].[F].[F].[F].[F].[F].[F]\nF (4j) F[Al]", "cif_p1": "data_K2AlF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 6.04\n_cell_length_c 6.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2AlF5\n_chemical_formula_sum 'K2 Al1 F5'\n_cell_volume 136.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.5 0.5 0.0 1.0\n K K7 1 0.5 0.0 0.5 1.0\n Al Al5 1 0.0 0.0 0.0 1.0\n F F0 1 0.0 0.79 0.79 1.0\n F F1 1 0.0 0.21 0.79 1.0\n F F2 1 0.0 0.79 0.21 1.0\n F F3 1 0.5 0.0 0.0 1.0\n F F4 1 0.0 0.21 0.21 1.0\n", "composition": "AlF5K2", "crystal_llm_rep": "3.8 6.0 6.0\n90 90 90\nK\n0.50 0.50 0.00\nK\n0.50 0.00 0.50\nAl\n0.00 0.00 0.00\nF\n0.00 0.79 0.79\nF\n0.00 0.21 0.79\nF\n0.00 0.79 0.21\nF\n0.50 0.00 0.00\nF\n0.00 0.21 0.21", "composition_energy": 0.8250000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07213", "zmatrix": "Rb\nRb 1 5.3\nCr 1 4.3 2 80\nBr 2 3.6 1 43 3 180\nBr 3 2.6 1 57 2 0\nCl 3 2.5 1 54 5 -119\nCl 3 2.5 1 54 6 -123", "atoms_params": {}, "local_env": "I4/mmm\nCr (1a) Cl[Cr](Br)(Br)(Cl)(Cl)Cl\nCl (2c) Cl[Cr].[Rb][Rb].[Rb][Rb].[Cr]\nRb (2e) Cl[Rb].[Cl].[Cl].[Cl].[Br].[Br].[Br].[Br].[Br]\nBr (2e) [Cr]Br.[Rb].[Rb].[Rb].[Rb].[Rb]", "cif_p1": "data_Rb2Cr(BrCl)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 9.3\n_cell_angle_alpha 105.86\n_cell_angle_beta 105.86\n_cell_angle_gamma 89.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2Cr(BrCl)2\n_chemical_formula_sum 'Rb2 Cr1 Br2 Cl2'\n_cell_volume 221.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.64 0.64 0.27 1.0\n Rb Rb1 1 0.36 0.36 0.73 1.0\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Br Br3 1 0.85 0.85 0.69 1.0\n Br Br4 1 0.15 0.15 0.31 1.0\n Cl Cl5 1 0.5 0.0 0.0 1.0\n Cl Cl6 1 0.0 0.5 0.0 1.0\n", "composition": "Br2Cl2CrRb2", "crystal_llm_rep": "5.1 5.1 9.3\n105 105 89\nRb\n0.64 0.64 0.27\nRb\n0.36 0.36 0.73\nCr\n0.00 0.00 0.00\nBr\n0.85 0.85 0.69\nBr\n0.15 0.15 0.31\nCl\n0.50 0.00 0.00\nCl\n0.00 0.50 0.00", "composition_energy": 1.051, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-07222", "zmatrix": "Cu\nCu 1 3.8\nCu 1 3.8 2 60\nAs 1 3.8 2 60 3 -71\nS 1 2.3 2 89 3 89\nS 2 2.3 5 57 1 180\nS 3 2.3 6 57 5 -73\nS 1 2.3 2 35 3 -34", "atoms_params": {}, "local_env": "P-43m\nAs (1a) [S][As]([S])[S].[S]\nCu (3c) [S][Cu]([S])([S])[S]\nS (4e) [Cu]S([As])([Cu])[Cu]", "cif_p1": "data_Cu3AsS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3AsS4\n_chemical_formula_sum 'Cu3 As1 S4'\n_cell_volume 149.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu4 1 0.0 0.5 0.5 1.0\n Cu Cu5 1 0.5 0.5 0.0 1.0\n Cu Cu6 1 0.5 0.0 0.5 1.0\n As As7 1 0.0 0.0 0.0 1.0\n S S0 1 0.26 0.74 0.74 1.0\n S S1 1 0.74 0.74 0.26 1.0\n S S2 1 0.74 0.26 0.74 1.0\n S S3 1 0.26 0.26 0.26 1.0\n", "composition": "AsCu3S4", "crystal_llm_rep": "5.3 5.3 5.3\n90 90 90\nCu\n0.00 0.50 0.50\nCu\n0.50 0.50 0.00\nCu\n0.50 0.00 0.50\nAs\n0.00 0.00 0.00\nS\n0.26 0.74 0.74\nS\n0.74 0.74 0.26\nS\n0.74 0.26 0.74\nS\n0.26 0.26 0.26", "composition_energy": 1.4200000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07226", "zmatrix": "Mg\nMg 1 6.9\nMg 2 5.5 1 80\nMg 3 5.1 2 81 1 119\nMg 3 3.6 2 64 1 39\nMg 5 3.6 3 61 1 -12\nMg 2 3.5 3 38 5 -158\nMg 5 3.5 6 59 1 43\nMg 8 2.9 6 65 2 -54\nMg 7 2.9 5 36 2 -81\nHg 5 2.9 8 55 1 -17\nHg 3 2.9 6 50 7 -25\nHg 7 3.0 10 61 3 62\nHg 5 2.9 10 55 4 17\nHg 10 3.0 8 36 5 88\nHg 8 3.0 9 61 6 62", "atoms_params": {}, "local_env": "P6_3/mcm\nMg (4d) [Mg]([Mg][Hg]1=[Mg][Hg]=[Mg][Hg]=[Mg]1)[Mg][Hg]1=[Mg][Hg]=[Mg][Hg]=[Mg]1\nMg (6g) [Mg][Hg@]12[Mg][Hg][Mg][Hg@@]([Mg]2)([Mg][Hg][Mg]1)[Mg].[Hg]\nHg (6g) [Mg][Hg]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Mg].[Mg].[Mg]", "cif_p1": "data_Mg5Hg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.38\n_cell_length_b 8.38\n_cell_length_c 5.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg5Hg3\n_chemical_formula_sum 'Mg10 Hg6'\n_cell_volume 355.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.75 0.0 0.75 1.0\n Mg Mg1 1 0.75 0.75 0.25 1.0\n Mg Mg2 1 0.0 0.25 0.25 1.0\n Mg Mg3 1 0.0 0.75 0.75 1.0\n Mg Mg4 1 0.25 0.25 0.75 1.0\n Mg Mg5 1 0.25 0.0 0.25 1.0\n Mg Mg6 1 0.33 0.67 0.0 1.0\n Mg Mg7 1 0.67 0.33 0.5 1.0\n Mg Mg8 1 0.67 0.33 0.0 1.0\n Mg Mg9 1 0.33 0.67 0.5 1.0\n Hg Hg10 1 0.39 0.0 0.75 1.0\n Hg Hg11 1 0.39 0.39 0.25 1.0\n Hg Hg12 1 0.0 0.61 0.25 1.0\n Hg Hg13 1 0.0 0.39 0.75 1.0\n Hg Hg14 1 0.61 0.61 0.75 1.0\n Hg Hg15 1 0.61 0.0 0.25 1.0\n", "composition": "Hg6Mg10", "crystal_llm_rep": "8.4 8.4 5.9\n90 90 119\nMg\n0.75 0.00 0.75\nMg\n0.75 0.75 0.25\nMg\n0.00 0.25 0.25\nMg\n0.00 0.75 0.75\nMg\n0.25 0.25 0.75\nMg\n0.25 0.00 0.25\nMg\n0.33 0.67 0.00\nMg\n0.67 0.33 0.50\nMg\n0.67 0.33 0.00\nMg\n0.33 0.67 0.50\nHg\n0.39 0.00 0.75\nHg\n0.39 0.39 0.25\nHg\n0.00 0.61 0.25\nHg\n0.00 0.39 0.75\nHg\n0.61 0.61 0.75\nHg\n0.61 0.00 0.25", "composition_energy": 3.42, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07234", "zmatrix": "Gd\nIn 1 3.3", "atoms_params": {}, "local_env": "P4/mmm\nGd (1a) [In][Gd]12[In][Gd]34([In]1)([In]2)[In][Gd]([In]3)([In]4)[In]\nIn (1d) [In]12[Gd@@]34[Gd@@]51[Gd]1[Gd]623[In]2[Gd]375[Gd]4[Gd]462[Gd@]13[In]74", "cif_p1": "data_GdIn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdIn\n_chemical_formula_sum 'Gd1 In1'\n_cell_volume 54.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd1 1 0.0 0.0 0.0 1.0\n In In0 1 0.5 0.5 0.5 1.0\n", "composition": "GdIn", "crystal_llm_rep": "3.6 3.9 3.9\n90 90 90\nGd\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50", "composition_energy": 0.608, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07242", "zmatrix": "Zr\nZr 1 3.6\nZr 1 3.6 2 84\nZr 2 5.8 3 82 1 150\nZr 4 3.6 3 24 2 114\nZr 4 3.6 2 43 5 -121\nPd 5 2.8 3 93 6 90\nPd 7 2.8 5 64 3 33\nPd 1 2.8 2 53 7 56\nPd 2 2.8 6 46 9 46\nPd 2 2.7 3 28 5 -40\nPd 4 2.8 5 53 11 -83\nPd 5 2.8 3 46 12 -46\nPd 5 2.7 6 28 11 58", "atoms_params": {}, "local_env": "R-3\nPd (1a) [Zr]12[Pd@]34[Zr@@]56[Zr@@]72[Pd]2845[Zr@@]41[Zr@@]32[Zr]6[Pd@@]784\nPd (1b) [Pd]12[Zr@]34[Pd]5[Zr]672[Pd]2[Zr]891[Pd@@]14[Pd]4%1069[Pd@]67[Zr]754[Pd]3[Zr]31%10[Pd]8[Zr@]26[Pd]73\nPd (6f) [Pd]12[Zr]345[Pd@]67[Zr@]83[Zr]391[Pd]1%10%114[Zr]4%122[Zr]256[Pd]5%10%12[Zr]694[Pd]831[Zr]7%11256\nZr (6f) [Pd][Pd][Zr]1234[Pd][Pd@@]54[Pd]3[Pd]3[Pd]1[Zr@@]13[Pd]2[Pd]51", "cif_p1": "data_Zr3Pd4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.6\n_cell_length_b 7.55\n_cell_length_c 7.55\n_cell_angle_alpha 114.09\n_cell_angle_beta 104.32\n_cell_angle_gamma 104.32\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3Pd4\n_chemical_formula_sum 'Zr6 Pd8'\n_cell_volume 259.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.73 0.74 0.13 1.0\n Zr Zr1 1 0.6 0.87 0.61 1.0\n Zr Zr2 1 1.0 0.39 0.26 1.0\n Zr Zr3 1 0.27 0.26 0.87 1.0\n Zr Zr4 1 0.4 0.13 0.39 1.0\n Zr Zr5 1 0.0 0.61 0.74 1.0\n Pd Pd6 1 0.0 0.0 0.0 1.0\n Pd Pd7 1 0.5 0.0 0.0 1.0\n Pd Pd8 1 0.24 0.68 0.16 1.0\n Pd Pd9 1 0.08 0.84 0.52 1.0\n Pd Pd10 1 0.56 0.48 0.32 1.0\n Pd Pd11 1 0.76 0.32 0.84 1.0\n Pd Pd12 1 0.92 0.16 0.48 1.0\n Pd Pd13 1 0.44 0.52 0.68 1.0\n", "composition": "Pd8Zr6", "crystal_llm_rep": "5.6 7.5 7.5\n114 104 104\nZr\n0.73 0.74 0.13\nZr\n0.60 0.87 0.61\nZr\n1.00 0.39 0.26\nZr\n0.27 0.26 0.87\nZr\n0.40 0.13 0.39\nZr\n0.00 0.61 0.74\nPd\n0.00 0.00 0.00\nPd\n0.50 0.00 0.00\nPd\n0.24 0.68 0.16\nPd\n0.08 0.84 0.52\nPd\n0.56 0.48 0.32\nPd\n0.76 0.32 0.84\nPd\n0.92 0.16 0.48\nPd\n0.44 0.52 0.68", "composition_energy": 0.7980000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07245", "zmatrix": "Na\nNa 1 5.6\nMn 1 3.2 2 30\nMn 2 3.2 3 60 1 0\nO 3 2.0 1 48 4 -59\nO 4 2.0 2 48 3 59\nO 3 2.0 2 48 5 82\nO 4 2.0 1 48 6 -82", "atoms_params": {}, "local_env": "Pmmn\nNa (2a) [Na]O[Na].[O][Na].[O].[O].[O].[O]\nMn (2a) [O][Mn]([O])([O])([O])([O])[O]\nO (2b) [Mn]O[Mn].[Na][Na].[Mn].[Mn]\nO (2b) [Na][Mn]O[Mn].[Na][Na].[Na]", "cif_p1": "data_NaMnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 4.85\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMnO2\n_chemical_formula_sum 'Na2 Mn2 O4'\n_cell_volume 90.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na4 1 0.25 0.25 0.12 1.0\n Na Na5 1 0.75 0.75 0.88 1.0\n Mn Mn6 1 0.25 0.25 0.63 1.0\n Mn Mn7 1 0.75 0.75 0.37 1.0\n O O0 1 0.75 0.25 0.42 1.0\n O O1 1 0.25 0.75 0.58 1.0\n O O2 1 0.75 0.25 0.83 1.0\n O O3 1 0.25 0.75 0.17 1.0\n", "composition": "Mn2Na2O4", "crystal_llm_rep": "2.9 4.9 6.4\n90 90 90\nNa\n0.25 0.25 0.12\nNa\n0.75 0.75 0.88\nMn\n0.25 0.25 0.63\nMn\n0.75 0.75 0.37\nO\n0.75 0.25 0.42\nO\n0.25 0.75 0.58\nO\n0.75 0.25 0.83\nO\n0.25 0.75 0.17", "composition_energy": 0.326, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07255", "zmatrix": "Co\nCo 1 3.1\nMo 2 3.5 1 66\nMo 1 3.5 2 66 3 -87\nO 2 2.1 1 43 3 -99\nO 3 1.8 1 25 5 96\nO 4 1.8 1 27 2 10\nO 2 2.1 7 78 5 -87\nO 2 2.1 8 90 5 -95\nO 3 1.9 2 29 6 -147\nO 1 2.1 6 90 7 95\nO 1 2.1 8 55 5 118", "atoms_params": {}, "local_env": "P2/c\nMo (2e) [O][Mo]([O])([O])([O])([O])[O]\nCo (2f) [O][Co]([O])([O])([O])([O])[O]\nO (4g) [Co]O[Mo].[Co]\nO (4g) [Co]O[Mo].[Mo]", "cif_p1": "data_CoMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.99\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoMoO4\n_chemical_formula_sum 'Co2 Mo2 O8'\n_cell_volume 135.24\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co8 1 0.5 0.25 0.66 1.0\n Co Co9 1 0.5 0.75 0.34 1.0\n Mo Mo10 1 0.0 0.25 0.18 1.0\n Mo Mo11 1 0.0 0.75 0.82 1.0\n O O0 1 0.74 0.4 0.38 1.0\n O O1 1 0.26 0.1 0.38 1.0\n O O2 1 0.26 0.6 0.62 1.0\n O O3 1 0.74 0.9 0.62 1.0\n O O4 1 0.78 0.93 0.11 1.0\n O O5 1 0.22 0.57 0.11 1.0\n O O6 1 0.22 0.07 0.89 1.0\n O O7 1 0.78 0.43 0.89 1.0\n", "composition": "Co2Mo2O8", "crystal_llm_rep": "4.7 5.0 5.8\n90 90 90\nCo\n0.50 0.25 0.66\nCo\n0.50 0.75 0.34\nMo\n0.00 0.25 0.18\nMo\n0.00 0.75 0.82\nO\n0.74 0.40 0.38\nO\n0.26 0.10 0.38\nO\n0.26 0.60 0.62\nO\n0.74 0.90 0.62\nO\n0.78 0.93 0.11\nO\n0.22 0.57 0.11\nO\n0.22 0.07 0.89\nO\n0.78 0.43 0.89", "composition_energy": 0.6200000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07259", "zmatrix": "Ni\nNi 1 2.6\nTe 1 2.7 2 60\nTe 2 2.7 3 82 1 131", "atoms_params": {}, "local_env": "P6_3/mmc\nNi (2a) [Te][Ni]12[Te][Ni]342([Te]1)[Te][Ni]4([Te]3)[Te]\nTe (2c) [Te]1[Ni][Ni]1.[Ni][Ni].[Ni][Ni]", "cif_p1": "data_NiTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 5.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiTe\n_chemical_formula_sum 'Ni2 Te2'\n_cell_volume 73.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.0 0.0 0.5 1.0\n Te Te2 1 0.33 0.67 0.25 1.0\n Te Te3 1 0.67 0.33 0.75 1.0\n", "composition": "Ni2Te2", "crystal_llm_rep": "4.0 4.0 5.3\n90 90 119\nNi\n0.00 0.00 0.00\nNi\n0.00 0.00 0.50\nTe\n0.33 0.67 0.25\nTe\n0.67 0.33 0.75", "composition_energy": 0.8260000000000001, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-07268", "zmatrix": "Pr\nZn 1 3.5\nZn 2 2.6 1 60\nZn 1 3.1 3 60 2 -122\nZn 4 2.6 1 73 3 122\nZn 3 2.6 4 54 5 32", "atoms_params": {}, "local_env": "P6/mmm\nPr (1a) [Zn]1234[Zn@]56[Zn@@]73[Zn]389[Zn@]%102[Zn@@]21[Zn]1%115[Pr]5%1243[Zn]34%13[Zn@@]%14%15[Zn@@]61[Zn]1%12%14[Zn@]2%11[Zn@]31[Zn@@]14[Zn@]8%10[Zn]251[Zn@@]79[Zn@@]%13%152\nZn (2c) [Zn]123[Zn]4567[Pr]89%102[Zn]2%11%121[Pr]1%1334[Zn]34%145[Zn]5%1568[Zn]6723[Zn]23%111[Zn]19%126[Zn]%105[Pr]%14%1531[Zn]%1342\nZn (3g) [Zn]1234[Pr]567[Pr]891[Zn]1%103[Zn]3%11%122[Zn]245[Pr]453[Zn]3%137[Zn]7%1468[Zn]69([Pr]1%114[Zn]5%13%146)[Zn]%10%12237", "cif_p1": "data_PrZn5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrZn5\n_chemical_formula_sum 'Pr1 Zn5'\n_cell_volume 108.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr5 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.0 0.5 0.5 1.0\n Zn Zn1 1 0.33 0.67 0.0 1.0\n Zn Zn2 1 0.67 0.33 0.0 1.0\n Zn Zn3 1 0.5 0.0 0.5 1.0\n Zn Zn4 1 0.5 0.5 0.5 1.0\n", "composition": "PrZn5", "crystal_llm_rep": "5.4 5.4 4.3\n90 90 120\nPr\n0.00 0.00 0.00\nZn\n0.00 0.50 0.50\nZn\n0.33 0.67 0.00\nZn\n0.67 0.33 0.00\nZn\n0.50 0.00 0.50\nZn\n0.50 0.50 0.50", "composition_energy": 0.63, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-07273", "zmatrix": "W\nW 1 6.3\nW 2 3.9 1 93\nW 3 3.8 2 88 1 -27\nW 2 3.8 1 33 4 -65\nW 4 3.8 1 47 5 172\nO 6 2.0 4 88 1 174\nO 6 1.9 1 0 7 180\nO 6 1.9 7 90 8 -132\nO 1 2.0 8 85 5 -74\nO 3 1.9 2 0 4 -123\nO 1 1.9 5 15 10 -167\nO 4 1.9 6 15 9 167\nO 3 2.0 11 173 4 57\nO 4 2.0 13 88 9 3\nO 5 1.9 12 88 10 3\nO 4 2.0 15 85 13 -90\nO 4 1.9 5 0 12 43\nO 4 1.9 3 15 14 -77\nO 2 1.9 5 15 18 77\nO 5 1.9 20 88 18 90\nO 4 2.0 19 88 17 85\nO 3 1.9 22 44 19 -176\nO 2 2.0 21 45 20 -176", "atoms_params": {}, "local_env": "P6_3cm\nO (12d) [W]O[W]\nW (6c) [O][W]([O])([O])([O])([O])[O]\nO (6c) [W]O[W]", "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.51\n_cell_length_b 7.51\n_cell_length_c 7.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W6 O18'\n_cell_volume 377.63\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W18 1 0.0 0.49 0.24 1.0\n W W19 1 0.49 0.0 0.24 1.0\n W W20 1 0.51 0.0 0.74 1.0\n W W21 1 0.49 0.49 0.74 1.0\n W W22 1 0.51 0.51 0.24 1.0\n W W23 1 0.0 0.51 0.74 1.0\n O O0 1 0.0 0.5 1.0 1.0\n O O1 1 0.0 0.5 0.5 1.0\n O O2 1 0.22 0.79 0.75 1.0\n O O3 1 0.21 0.78 0.25 1.0\n O O4 1 0.5 0.0 0.5 1.0\n O O5 1 0.22 0.43 0.25 1.0\n O O6 1 0.21 0.43 0.75 1.0\n O O7 1 0.5 0.0 1.0 1.0\n O O8 1 0.57 0.78 0.75 1.0\n O O9 1 0.57 0.79 0.25 1.0\n O O10 1 0.5 0.5 1.0 1.0\n O O11 1 0.5 0.5 0.5 1.0\n O O12 1 0.43 0.21 0.75 1.0\n O O13 1 0.43 0.22 0.25 1.0\n O O14 1 0.79 0.57 0.25 1.0\n O O15 1 0.78 0.57 0.75 1.0\n O O16 1 0.79 0.22 0.75 1.0\n O O17 1 0.78 0.21 0.25 1.0\n", "composition": "O18W6", "crystal_llm_rep": "7.5 7.5 7.7\n90 90 120\nW\n0.00 0.49 0.24\nW\n0.49 0.00 0.24\nW\n0.51 0.00 0.74\nW\n0.49 0.49 0.74\nW\n0.51 0.51 0.24\nW\n0.00 0.51 0.74\nO\n0.00 0.50 1.00\nO\n0.00 0.50 0.50\nO\n0.22 0.79 0.75\nO\n0.21 0.78 0.25\nO\n0.50 0.00 0.50\nO\n0.22 0.43 0.25\nO\n0.21 0.43 0.75\nO\n0.50 0.00 1.00\nO\n0.57 0.78 0.75\nO\n0.57 0.79 0.25\nO\n0.50 0.50 1.00\nO\n0.50 0.50 0.50\nO\n0.43 0.21 0.75\nO\n0.43 0.22 0.25\nO\n0.79 0.57 0.25\nO\n0.78 0.57 0.75\nO\n0.79 0.22 0.75\nO\n0.78 0.21 0.25", "composition_energy": 1.4820000000000009, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07275", "zmatrix": "Rb\nRb 1 4.1\nRb 1 4.1 2 76\nTa 1 4.1 2 60 3 63\nO 1 3.0 3 54 2 56\nO 1 3.0 2 50 5 -127\nO 1 3.0 3 50 5 127\nO 4 2.1 2 50 3 49\nO 8 1.5 4 66 2 -54\nO 1 3.0 6 66 5 -87\nO 10 2.7 1 63 7 0\nO 8 3.2 4 116 9 180", "atoms_params": {}, "local_env": "I-42m\nTa (1a) [O]O[Ta](O[O])(O[O])O[O]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O].[O].[O]\nRb (2d) [O]O[Rb].[O][O].[O][O].[O][O].[O].[O].[O].[O]\nO (4i) [O]O[Ta]\nO (4i) [O]O[Ta]", "cif_p1": "data_Rb3TaO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.56\n_cell_length_b 6.56\n_cell_length_c 6.56\n_cell_angle_alpha 101.63\n_cell_angle_beta 113.53\n_cell_angle_gamma 113.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb3TaO8\n_chemical_formula_sum 'Rb3 Ta1 O8'\n_cell_volume 213.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb8 1 0.0 0.5 0.5 1.0\n Rb Rb9 1 0.5 0.25 0.75 1.0\n Rb Rb10 1 0.5 0.75 0.25 1.0\n Ta Ta11 1 0.0 0.0 0.0 1.0\n O O0 1 0.59 0.81 0.81 1.0\n O O1 1 0.0 0.19 0.78 1.0\n O O2 1 0.0 0.78 0.19 1.0\n O O3 1 0.41 0.22 0.22 1.0\n O O4 1 0.27 0.31 0.31 1.0\n O O5 1 0.0 0.69 0.95 1.0\n O O6 1 0.0 0.95 0.69 1.0\n O O7 1 0.73 0.05 0.05 1.0\n", "composition": "O8Rb3Ta", "crystal_llm_rep": "6.6 6.6 6.6\n101 113 113\nRb\n0.00 0.50 0.50\nRb\n0.50 0.25 0.75\nRb\n0.50 0.75 0.25\nTa\n0.00 0.00 0.00\nO\n0.59 0.81 0.81\nO\n0.00 0.19 0.78\nO\n0.00 0.78 0.19\nO\n0.41 0.22 0.22\nO\n0.27 0.31 0.31\nO\n0.00 0.69 0.95\nO\n0.00 0.95 0.69\nO\n0.73 0.05 0.05", "composition_energy": 0.681, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07298", "zmatrix": "W\nW 1 3.9\nW 2 6.3 1 93\nW 1 3.8 3 40 2 -136\nW 3 3.8 2 33 4 -65\nW 4 3.8 3 47 5 -171\nO 1 1.9 4 88 2 174\nO 2 1.9 1 0 7 0\nO 1 1.9 8 91 7 131\nO 2 2.0 8 88 5 -74\nO 2 1.9 5 15 10 175\nO 4 1.9 1 15 9 -175\nO 4 2.0 12 88 9 -1\nO 5 1.9 11 88 10 -1\nO 4 1.9 13 88 12 -94\nO 5 1.9 4 0 13 43\nO 4 1.9 6 15 16 89\nO 3 1.9 5 15 16 91\nO 3 1.9 6 0 17 -43\nO 5 1.9 18 88 16 94\nO 4 2.0 17 88 16 -86\nO 6 1.9 17 88 15 30\nO 6 1.9 21 44 17 178\nO 3 2.0 20 45 18 178", "atoms_params": {}, "local_env": "P6_3cm\nO (12d) [W]O[W]\nW (6c) [O][W]([O])([O])([O])([O])[O]\nO (6c) [W]O[W]", "cif_p1": "data_WO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.52\n_cell_length_b 7.52\n_cell_length_c 7.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WO3\n_chemical_formula_sum 'W6 O18'\n_cell_volume 377.31\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W18 1 0.0 0.52 0.75 1.0\n W W19 1 0.0 0.48 0.25 1.0\n W W20 1 0.48 0.0 0.25 1.0\n W W21 1 0.48 0.48 0.75 1.0\n W W22 1 0.52 0.52 0.25 1.0\n W W23 1 0.52 0.0 0.75 1.0\n O O0 1 0.0 0.5 0.99 1.0\n O O1 1 0.0 0.5 0.49 1.0\n O O2 1 0.22 0.79 0.74 1.0\n O O3 1 0.21 0.78 0.24 1.0\n O O4 1 0.22 0.43 0.24 1.0\n O O5 1 0.21 0.43 0.74 1.0\n O O6 1 0.57 0.78 0.74 1.0\n O O7 1 0.57 0.79 0.24 1.0\n O O8 1 0.5 0.5 0.99 1.0\n O O9 1 0.5 0.5 0.49 1.0\n O O10 1 0.43 0.21 0.74 1.0\n O O11 1 0.43 0.22 0.24 1.0\n O O12 1 0.5 0.0 0.49 1.0\n O O13 1 0.79 0.57 0.24 1.0\n O O14 1 0.78 0.57 0.74 1.0\n O O15 1 0.5 0.0 0.99 1.0\n O O16 1 0.79 0.22 0.74 1.0\n O O17 1 0.78 0.21 0.24 1.0\n", "composition": "O18W6", "crystal_llm_rep": "7.5 7.5 7.7\n90 90 120\nW\n0.00 0.52 0.75\nW\n0.00 0.48 0.25\nW\n0.48 0.00 0.25\nW\n0.48 0.48 0.75\nW\n0.52 0.52 0.25\nW\n0.52 0.00 0.75\nO\n0.00 0.50 0.99\nO\n0.00 0.50 0.49\nO\n0.22 0.79 0.74\nO\n0.21 0.78 0.24\nO\n0.22 0.43 0.24\nO\n0.21 0.43 0.74\nO\n0.57 0.78 0.74\nO\n0.57 0.79 0.24\nO\n0.50 0.50 0.99\nO\n0.50 0.50 0.49\nO\n0.43 0.21 0.74\nO\n0.43 0.22 0.24\nO\n0.50 0.00 0.49\nO\n0.79 0.57 0.24\nO\n0.78 0.57 0.74\nO\n0.50 0.00 0.99\nO\n0.79 0.22 0.74\nO\n0.78 0.21 0.24", "composition_energy": 1.4820000000000009, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07301", "zmatrix": "Fe\nFe 1 4.6\nP 1 3.1 2 47\nP 2 3.1 1 47 3 -180\nO 3 1.5 1 28 2 -63\nO 4 1.6 1 32 5 115\nO 1 1.9 6 92 5 111\nO 3 1.5 5 111 1 15\nO 4 1.5 6 108 2 91\nO 2 1.9 5 69 3 103\nO 3 1.6 2 32 5 -161\nO 4 1.5 2 28 6 86", "atoms_params": {}, "local_env": "P-1\nP (2i) [O]P(=O)([O])[O]\nFe (2i) [O][Fe]([O])([O])([O])[O]\nO (2i) [P]O[Fe]\nO (2i) [P]O[Fe]\nO (2i) [P]O[Fe]\nO (2i) [P]O[Fe].[Fe]", "cif_p1": "data_FePO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.25\n_cell_length_c 7.0\n_cell_angle_alpha 77.75\n_cell_angle_beta 60.93\n_cell_angle_gamma 68.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePO4\n_chemical_formula_sum 'Fe2 P2 O8'\n_cell_volume 156.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.04 0.8 0.71 1.0\n Fe Fe1 1 0.96 0.2 0.29 1.0\n P P2 1 0.36 0.17 0.77 1.0\n P P3 1 0.64 0.83 0.23 1.0\n O O4 1 0.22 0.41 0.65 1.0\n O O5 1 0.28 0.9 0.37 1.0\n O O6 1 0.27 0.92 0.78 1.0\n O O7 1 0.27 0.26 1.0 1.0\n O O8 1 0.73 0.74 0.0 1.0\n O O9 1 0.73 0.08 0.22 1.0\n O O10 1 0.72 0.1 0.63 1.0\n O O11 1 0.78 0.59 0.35 1.0\n", "composition": "Fe2O8P2", "crystal_llm_rep": "5.2 5.3 7.0\n77 60 68\nFe\n0.04 0.80 0.71\nFe\n0.96 0.20 0.29\nP\n0.36 0.17 0.77\nP\n0.64 0.83 0.23\nO\n0.22 0.41 0.65\nO\n0.28 0.90 0.37\nO\n0.27 0.92 0.78\nO\n0.27 0.26 1.00\nO\n0.73 0.74 0.00\nO\n0.73 0.08 0.22\nO\n0.72 0.10 0.63\nO\n0.78 0.59 0.35", "composition_energy": 1.1160000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07306", "zmatrix": "Zn\nZn 1 4.5\nCd 2 4.5 1 60\nCd 1 4.5 3 60 2 -71\nTe 1 2.7 2 33 4 -35\nTe 3 2.9 5 113 4 -59\nTe 4 2.9 5 108 1 -60\nTe 2 2.7 5 110 7 -32", "atoms_params": {}, "local_env": "I-42d\nZn (2a) [Te][Zn]([Te])([Te])[Te]\nCd (2b) [Te][Cd]([Te])([Te])[Te]\nTe (4d) [Zn][Te][Zn].[Cd].[Cd]", "cif_p1": "data_ZnCdTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43\n_cell_length_b 6.43\n_cell_length_c 7.82\n_cell_angle_alpha 114.29\n_cell_angle_beta 114.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCdTe2\n_chemical_formula_sum 'Zn2 Cd2 Te4'\n_cell_volume 262.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.25 0.75 0.5 1.0\n Cd Cd2 1 0.5 0.5 0.0 1.0\n Cd Cd3 1 0.75 0.25 0.5 1.0\n Te Te4 1 0.35 0.38 0.25 1.0\n Te Te5 1 0.9 0.88 0.25 1.0\n Te Te6 1 0.62 0.1 0.75 1.0\n Te Te7 1 0.12 0.65 0.75 1.0\n", "composition": "Cd2Te4Zn2", "crystal_llm_rep": "6.4 6.4 7.8\n114 114 90\nZn\n0.00 0.00 0.00\nZn\n0.25 0.75 0.50\nCd\n0.50 0.50 0.00\nCd\n0.75 0.25 0.50\nTe\n0.35 0.38 0.25\nTe\n0.90 0.88 0.25\nTe\n0.62 0.10 0.75\nTe\n0.12 0.65 0.75", "composition_energy": 2.2960000000000003, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-07318", "zmatrix": "Ba\nBa 1 4.9\nAg 1 4.3 2 90\nAg 1 4.3 3 69 2 -90\nAg 3 3.5 4 45 1 -90\nAg 3 3.5 4 45 2 36\nHg 4 3.2 6 57 3 131\nHg 4 3.2 6 57 1 -67\nHg 3 3.2 6 57 1 67\nHg 6 3.2 3 57 9 -98\nO 10 2.0 3 41 6 122\nO 8 2.0 2 49 6 105\nO 10 2.0 6 91 11 -176\nO 8 2.0 4 41 1 42\nO 7 2.0 6 41 10 0\nO 9 2.0 3 91 10 92\nO 9 2.0 6 41 8 0\nO 7 2.0 4 91 15 -176", "atoms_params": {}, "local_env": "P4/nbm\nBa (2a) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nAg (4f) [O][Ag][O]\nHg (4h) [O][Hg][O]\nO (8m) [Ag]O[Hg]", "cif_p1": "data_BaAg2(HgO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.98\n_cell_length_b 6.98\n_cell_length_c 7.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAg2(HgO2)2\n_chemical_formula_sum 'Ba2 Ag4 Hg4 O8'\n_cell_volume 349.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.25 0.25 0.0 1.0\n Ba Ba1 1 0.75 0.75 0.0 1.0\n Ag Ag2 1 0.5 0.0 0.5 1.0\n Ag Ag3 1 0.0 0.5 0.5 1.0\n Ag Ag4 1 0.0 0.0 0.5 1.0\n Ag Ag5 1 0.5 0.5 0.5 1.0\n Hg Hg6 1 0.25 0.75 0.78 1.0\n Hg Hg7 1 0.25 0.75 0.22 1.0\n Hg Hg8 1 0.75 0.25 0.22 1.0\n Hg Hg9 1 0.75 0.25 0.78 1.0\n O O10 1 0.54 0.04 0.79 1.0\n O O11 1 0.46 0.96 0.21 1.0\n O O12 1 0.96 0.46 0.79 1.0\n O O13 1 0.04 0.54 0.21 1.0\n O O14 1 0.46 0.54 0.79 1.0\n O O15 1 0.96 0.04 0.21 1.0\n O O16 1 0.54 0.46 0.21 1.0\n O O17 1 0.04 0.96 0.79 1.0\n", "composition": "Ag4Ba2Hg4O8", "crystal_llm_rep": "7.0 7.0 7.2\n90 90 90\nBa\n0.25 0.25 0.00\nBa\n0.75 0.75 0.00\nAg\n0.50 0.00 0.50\nAg\n0.00 0.50 0.50\nAg\n0.00 0.00 0.50\nAg\n0.50 0.50 0.50\nHg\n0.25 0.75 0.78\nHg\n0.25 0.75 0.22\nHg\n0.75 0.25 0.22\nHg\n0.75 0.25 0.78\nO\n0.54 0.04 0.79\nO\n0.46 0.96 0.21\nO\n0.96 0.46 0.79\nO\n0.04 0.54 0.21\nO\n0.46 0.54 0.79\nO\n0.96 0.04 0.21\nO\n0.54 0.46 0.21\nO\n0.04 0.96 0.79", "composition_energy": 2.8920000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07320", "zmatrix": "Fe\nFe 1 2.6\nFe 1 2.6 2 68\nFe 2 2.6 1 68 3 180\nB 2 2.1 3 47 1 68\nB 1 2.1 4 47 2 -68\nB 3 2.1 1 53 6 -77\nB 4 2.1 2 53 5 77", "atoms_params": {}, "local_env": "Pnma\nB (4c) [Fe@]123[Fe@@]45[Fe@@]61[Fe]173[Fe]3824[B@@]24[Fe]9%1056[B@@]32[B@]7%10[Fe]1849\nFe (4c) [Fe]12[B@@]34[Fe]567[B@@]82[B@@]29[B@]%107[Fe@]71[B@@]35[B@@]67[Fe@]13[Fe@@]54[Fe]482[B@]15[Fe]9%1034", "cif_p1": "data_FeB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95\n_cell_length_b 4.0\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeB\n_chemical_formula_sum 'Fe4 B4'\n_cell_volume 63.75\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe4 1 0.25 0.38 0.68 1.0\n Fe Fe5 1 0.75 0.62 0.32 1.0\n Fe Fe6 1 0.75 0.88 0.82 1.0\n Fe Fe7 1 0.25 0.12 0.18 1.0\n B B0 1 0.25 0.88 0.53 1.0\n B B1 1 0.75 0.12 0.47 1.0\n B B2 1 0.75 0.38 0.97 1.0\n B B3 1 0.25 0.62 0.03 1.0\n", "composition": "B4Fe4", "crystal_llm_rep": "2.9 4.0 5.4\n90 90 90\nFe\n0.25 0.38 0.68\nFe\n0.75 0.62 0.32\nFe\n0.75 0.88 0.82\nFe\n0.25 0.12 0.18\nB\n0.25 0.88 0.53\nB\n0.75 0.12 0.47\nB\n0.75 0.38 0.97\nB\n0.25 0.62 0.03", "composition_energy": 0.772, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07322", "zmatrix": "Ca\nAl 1 3.5\nSi 2 2.4 1 61\nH 2 1.8 3 102 1 -137", "atoms_params": {}, "local_env": "P3m1\nCa (1a) [H].[Si].[Si].[Si].[CaH2]\nSi (1b) [Al][Si]([Ca])([Ca])([Ca])([Al])[Al]\nH (1c) [Ca][AlH]([Ca])[Ca]\nAl (1c) [Si][AlH]([Si])[Si]", "cif_p1": "data_CaAlSiH\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlSiH\n_chemical_formula_sum 'Ca1 Al1 Si1 H1'\n_cell_volume 69.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.67 0.33 0.54 1.0\n Si Si2 1 0.33 0.67 0.43 1.0\n H H3 1 0.67 0.33 0.92 1.0\n", "composition": "AlCaHSi", "crystal_llm_rep": "4.1 4.1 4.7\n90 90 120\nCa\n0.00 0.00 0.00\nAl\n0.67 0.33 0.54\nSi\n0.33 0.67 0.43\nH\n0.67 0.33 0.92", "composition_energy": 0.9223786407766991, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-07325", "zmatrix": "U\nSb 1 4.1\nSb 2 3.4 1 60\nO 3 3.2 2 79 1 163\nO 1 1.8 2 48 3 137\nO 2 2.1 3 37 1 -46\nO 3 2.0 1 32 6 162\nO 2 2.0 4 43 6 -133\nO 3 2.1 2 37 6 -180", "atoms_params": {}, "local_env": "C2/m\nU (1d) [O][U]([O])([O])([O])([O])[O]\nO (2i) O1[Sb]O[Sb]2O[Sb](O[U]1)O2\nO (2i) O=[U]\nSb (2i) [O][Sb]([O])[O].[O]\nO (2i) [U]1O[Sb]2O[U](O1)O2", "cif_p1": "data_U(SbO3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 5.37\n_cell_length_c 7.15\n_cell_angle_alpha 104.28\n_cell_angle_beta 106.29\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U(SbO3)2\n_chemical_formula_sum 'U1 Sb2 O6'\n_cell_volume 143.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U8 1 0.5 0.5 0.0 1.0\n Sb Sb6 1 0.81 0.75 0.62 1.0\n Sb Sb7 1 0.19 0.25 0.38 1.0\n O O0 1 0.41 0.17 0.83 1.0\n O O1 1 0.59 0.83 0.17 1.0\n O O2 1 0.7 0.41 0.39 1.0\n O O3 1 0.07 0.38 0.13 1.0\n O O4 1 0.93 0.62 0.87 1.0\n O O5 1 0.3 0.59 0.61 1.0\n", "composition": "O6Sb2U", "crystal_llm_rep": "4.0 5.4 7.2\n104 106 90\nU\n0.50 0.50 0.00\nSb\n0.81 0.75 0.62\nSb\n0.19 0.25 0.38\nO\n0.41 0.17 0.83\nO\n0.59 0.83 0.17\nO\n0.70 0.41 0.39\nO\n0.07 0.38 0.13\nO\n0.93 0.62 0.87\nO\n0.30 0.59 0.61", "composition_energy": 1.2800000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07326", "zmatrix": "Mn\nH 1 3.3\nH 2 2.0 1 59\nO 3 1.0 1 43 2 124\nO 2 1.0 3 107 4 180", "atoms_params": {}, "local_env": "P-3m1\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nH (2d) [OH]\nO (2d) [OH]", "cif_p1": "data_Mn(HO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn(HO)2\n_chemical_formula_sum 'Mn1 H2 O2'\n_cell_volume 46.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.0 0.0 0.0 1.0\n H H0 1 0.67 0.33 0.56 1.0\n H H1 1 0.33 0.67 0.44 1.0\n O O2 1 0.33 0.67 0.23 1.0\n O O3 1 0.67 0.33 0.77 1.0\n", "composition": "H2MnO2", "crystal_llm_rep": "3.4 3.4 4.7\n90 90 119\nMn\n0.00 0.00 0.00\nH\n0.67 0.33 0.56\nH\n0.33 0.67 0.44\nO\n0.33 0.67 0.23\nO\n0.67 0.33 0.77", "composition_energy": 0.22099999999999997, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-07331", "zmatrix": "Ag\nAg 1 5.8\nAg 1 3.1 2 123\nAg 2 3.1 1 30 3 18\nS 2 2.4 4 52 1 18\nS 1 2.4 3 52 4 -77", "atoms_params": {}, "local_env": "Cm\nAg (1a) [Ag]1[S]2[Ag]341([Ag]2)[Ag][S]4[Ag]3.[Ag]\nAg (1a) [Ag]1[S]2[Ag]341([Ag]2)[Ag][S]4[Ag]3.[Ag].[Ag]\nAg (1a) [Ag][S@]1[Ag][Ag]231([S])[Ag][S@@]3[Ag]2.[Ag].[Ag]\nAg (1a) [Ag][S@]1[Ag][Ag]231([S])[Ag][S@@]3[Ag]2.[Ag].[Ag]\nS (1a) [Ag][S]123[Ag]4[Ag]2[Ag]1[Ag]34\nS (1a) [Ag][S]123[Ag]4[Ag]2[Ag]1[Ag]34", "cif_p1": "data_Ag2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 8.97\n_cell_angle_alpha 107.52\n_cell_angle_beta 107.24\n_cell_angle_gamma 111.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2S\n_chemical_formula_sum 'Ag4 S2'\n_cell_volume 128.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.03 0.59 0.31 1.0\n Ag Ag1 1 0.54 0.08 0.81 1.0\n Ag Ag2 1 0.4 0.73 0.06 1.0\n Ag Ag3 1 0.69 0.44 0.57 1.0\n S S4 1 0.08 0.05 0.56 1.0\n S S5 1 0.01 0.12 0.06 1.0\n", "composition": "Ag4S2", "crystal_llm_rep": "4.3 4.3 9.0\n107 107 111\nAg\n0.03 0.59 0.31\nAg\n0.54 0.08 0.81\nAg\n0.40 0.73 0.06\nAg\n0.69 0.44 0.57\nS\n0.08 0.05 0.56\nS\n0.01 0.12 0.06", "composition_energy": 0.6920000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07344", "zmatrix": "K\nK 1 4.0\nCu 2 3.5 1 76\nF 3 2.0 1 0 2 177\nF 3 2.1 2 53 4 -118\nF 2 2.6 1 46 4 -180\nF 3 2.1 2 53 4 118", "atoms_params": {}, "local_env": "I4/mmm\nCu (1a) F[Cu](F)(F)(F)(F)F\nF (2c) F[Cu]([K])[K].[K][Cu][K]\nF (2e) F[Cu].[K]\nK (2e) F[K].[F].[F].[F].[F].[F].[F].[F].[F]", "cif_p1": "data_K2CuF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 7.13\n_cell_angle_alpha 106.85\n_cell_angle_beta 106.85\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2CuF4\n_chemical_formula_sum 'K2 Cu1 F4'\n_cell_volume 111.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.36 0.36 0.71 1.0\n K K5 1 0.64 0.64 0.29 1.0\n Cu Cu6 1 0.0 0.0 0.0 1.0\n F F0 1 0.15 0.15 0.31 1.0\n F F1 1 0.5 0.0 0.0 1.0\n F F2 1 0.85 0.85 0.69 1.0\n F F3 1 0.0 0.5 0.0 1.0\n", "composition": "CuF4K2", "crystal_llm_rep": "4.1 4.1 7.1\n106 106 89\nK\n0.36 0.36 0.71\nK\n0.64 0.64 0.29\nCu\n0.00 0.00 0.00\nF\n0.15 0.15 0.31\nF\n0.50 0.00 0.00\nF\n0.85 0.85 0.69\nF\n0.00 0.50 0.00", "composition_energy": 0.27499999999999997, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-07352", "zmatrix": "P\nP 1 6.3\nP 1 4.4 2 50\nP 2 4.4 1 50 3 -180\nP 3 3.0 1 43 2 51\nP 4 3.0 2 43 5 -75\nP 1 3.0 3 80 6 90\nP 2 3.0 4 80 5 -90\nO 5 1.6 1 18 3 -55\nO 6 1.6 2 18 4 55\nO 3 1.6 5 114 9 -132\nO 4 1.6 6 114 10 132\nO 1 1.5 9 120 7 -116\nO 2 1.5 10 120 8 116\nO 3 1.5 11 120 9 -88\nO 4 1.5 12 120 10 88\nO 5 1.5 9 119 10 39\nO 6 1.5 10 119 17 -55\nO 12 3.1 16 67 4 -120\nO 11 3.1 15 67 3 120\nO 7 1.6 15 53 18 75\nO 8 1.6 2 19 10 -39\nO 5 1.6 9 103 17 127\nO 6 1.6 4 19 12 -39\nO 8 1.6 22 101 16 24\nO 7 1.6 1 19 9 39\nO 6 1.6 24 101 10 -107\nO 5 1.6 3 19 11 39", "atoms_params": {}, "local_env": "Pnma\nO (4c) O=[P]\nO (4c) O=[P]\nP (4c) [O]P(=O)([O])[O]\nP (4c) [O]P(=O)([O])[O]\nO (4c) [P]O[P]\nO (8d) [P]O[P]", "cif_p1": "data_P2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 7.39\n_cell_length_c 9.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2O5\n_chemical_formula_sum 'P8 O20'\n_cell_volume 352.18\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P20 1 0.25 0.71 0.25 1.0\n P P21 1 0.75 0.29 0.75 1.0\n P P22 1 0.75 0.21 0.25 1.0\n P P23 1 0.25 0.79 0.75 1.0\n P P24 1 0.25 0.35 0.39 1.0\n P P25 1 0.75 0.65 0.61 1.0\n P P26 1 0.75 0.85 0.11 1.0\n P P27 1 0.25 0.15 0.89 1.0\n O O0 1 0.25 0.5 0.28 1.0\n O O1 1 0.75 0.5 0.72 1.0\n O O2 1 0.75 0.0 0.22 1.0\n O O3 1 0.25 1.0 0.78 1.0\n O O4 1 0.25 0.84 0.37 1.0\n O O5 1 0.75 0.16 0.63 1.0\n O O6 1 0.75 0.34 0.13 1.0\n O O7 1 0.25 0.66 0.87 1.0\n O O8 1 0.25 0.4 0.54 1.0\n O O9 1 0.75 0.6 0.46 1.0\n O O10 1 0.75 0.9 0.96 1.0\n O O11 1 0.25 0.1 0.04 1.0\n O O12 1 1.0 0.72 0.15 1.0\n O O13 1 0.5 0.28 0.85 1.0\n O O14 1 0.0 0.22 0.35 1.0\n O O15 1 0.5 0.78 0.65 1.0\n O O16 1 0.0 0.28 0.85 1.0\n O O17 1 0.5 0.72 0.15 1.0\n O O18 1 1.0 0.78 0.65 1.0\n O O19 1 0.5 0.22 0.35 1.0\n", "composition": "O20P8", "crystal_llm_rep": "4.9 7.4 9.7\n90 90 90\nP\n0.25 0.71 0.25\nP\n0.75 0.29 0.75\nP\n0.75 0.21 0.25\nP\n0.25 0.79 0.75\nP\n0.25 0.35 0.39\nP\n0.75 0.65 0.61\nP\n0.75 0.85 0.11\nP\n0.25 0.15 0.89\nO\n0.25 0.50 0.28\nO\n0.75 0.50 0.72\nO\n0.75 0.00 0.22\nO\n0.25 1.00 0.78\nO\n0.25 0.84 0.37\nO\n0.75 0.16 0.63\nO\n0.75 0.34 0.13\nO\n0.25 0.66 0.87\nO\n0.25 0.40 0.54\nO\n0.75 0.60 0.46\nO\n0.75 0.90 0.96\nO\n0.25 0.10 0.04\nO\n1.00 0.72 0.15\nO\n0.50 0.28 0.85\nO\n0.00 0.22 0.35\nO\n0.50 0.78 0.65\nO\n0.00 0.28 0.85\nO\n0.50 0.72 0.15\nO\n1.00 0.78 0.65\nO\n0.50 0.22 0.35", "composition_energy": 3.640000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07378", "zmatrix": "Li\nLi 1 4.0\nLi 1 4.0 2 61\nSb 1 4.0 2 120 3 -110\nS 2 2.4 1 37 4 37\nS 3 2.4 1 37 5 -128\nS 2 2.4 3 35 5 -122\nS 7 4.2 2 88 3 -87", "atoms_params": {}, "local_env": "I-42m\nSb (1a) [S][Sb]([S])[S].[S]\nLi (1b) [Li][S].[S].[S].[S]\nLi (2d) [Li][S].[S].[S].[S]\nS (4i) [Li]S([Sb])([Li])[Li]", "cif_p1": "data_Li3SbS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.67\n_cell_length_b 5.67\n_cell_length_c 6.86\n_cell_angle_alpha 65.58\n_cell_angle_beta 65.58\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3SbS4\n_chemical_formula_sum 'Li3 Sb1 S4'\n_cell_volume 178.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Li Li1 1 0.75 0.25 0.5 1.0\n Li Li2 1 0.25 0.75 0.5 1.0\n Sb Sb3 1 0.0 0.0 0.0 1.0\n S S4 1 0.63 0.12 0.25 1.0\n S S5 1 0.12 0.63 0.25 1.0\n S S6 1 0.37 0.37 0.75 1.0\n S S7 1 0.88 0.88 0.75 1.0\n", "composition": "Li3S4Sb", "crystal_llm_rep": "5.7 5.7 6.9\n65 65 90\nLi\n0.50 0.50 0.00\nLi\n0.75 0.25 0.50\nLi\n0.25 0.75 0.50\nSb\n0.00 0.00 0.00\nS\n0.63 0.12 0.25\nS\n0.12 0.63 0.25\nS\n0.37 0.37 0.75\nS\n0.88 0.88 0.75", "composition_energy": 1.62, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-07379", "zmatrix": "Mg\nMg 1 3.6\nCu 1 2.8 2 93\nCu 3 2.8 1 60 2 -92\nAs 1 2.7 2 51 3 150\nAs 3 2.6 4 57 2 -23", "atoms_params": {}, "local_env": "P4/nmm\nCu (2a) [Mg]1[Cu]234[Mg][Cu@]56[As]3[Cu]3784[Cu]41([As]23)[Mg][Cu@]([As]74)([As]58)[Mg]6\nMg (2c) [As][Mg][Cu]123[As][Cu@@]43[Cu@]3([Cu@]2([As]1)[As]3)[As]4\nAs (2c) [Mg]1[Cu]234[Cu]51[Mg][Cu]165[As]3[Cu]41([Mg]2)[Mg]6.[Mg]", "cif_p1": "data_MgCuAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCuAs\n_chemical_formula_sum 'Mg2 Cu2 As2'\n_cell_volume 100.94\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.75 0.75 0.32 1.0\n Mg Mg1 1 0.25 0.25 0.68 1.0\n Cu Cu2 1 0.25 0.75 0.0 1.0\n Cu Cu3 1 0.75 0.25 0.0 1.0\n As As4 1 0.75 0.75 0.75 1.0\n As As5 1 0.25 0.25 0.25 1.0\n", "composition": "As2Cu2Mg2", "crystal_llm_rep": "4.0 4.0 6.3\n90 90 90\nMg\n0.75 0.75 0.32\nMg\n0.25 0.25 0.68\nCu\n0.25 0.75 0.00\nCu\n0.75 0.25 0.00\nAs\n0.75 0.75 0.75\nAs\n0.25 0.25 0.25", "composition_energy": 0.8500000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07387", "zmatrix": "Yb\nYb 1 3.9", "atoms_params": {}, "local_env": "P6_3/mmc\nYb (2c) [Yb]1234[Yb]567[Yb]82[Yb]29[Yb]%10%111[Yb]1%1246[Yb]467[Yb]89[Yb]7%126[Yb]2%101[Yb]1%11[Yb]35[Yb]471", "cif_p1": "data_Yb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb\n_chemical_formula_sum Yb2\n_cell_volume 81.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.33 0.67 0.25 1.0\n Yb Yb1 1 0.67 0.33 0.75 1.0\n", "composition": "Yb2", "crystal_llm_rep": "3.9 3.9 6.4\n90 90 120\nYb\n0.33 0.67 0.25\nYb\n0.67 0.33 0.75", "composition_energy": 0.456, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07399", "zmatrix": "Li\nLi 1 3.0\nFe 1 3.6 2 68\nFe 1 3.6 2 66 3 -88\nF 1 2.2 4 73 3 -98\nF 3 2.0 2 28 1 -162\nF 3 1.9 1 26 6 139\nF 4 1.9 1 25 2 13\nF 2 2.0 1 43 8 -180\nF 2 2.1 8 86 9 -91\nF 1 2.2 10 53 9 119\nF 2 2.2 10 88 9 -94", "atoms_params": {}, "local_env": "P2/c\nFe (2e) F[Fe](F)(F)(F)(F)F\nLi (2f) [Li]F.[F].[F].[F].[F].[F]\nF (4g) F[Fe]F.F[Fe].[Li]\nF (4g) [Li][Li].F[Fe]", "cif_p1": "data_LiFeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 5.69\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 92.5\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeF4\n_chemical_formula_sum 'Li2 Fe2 F8'\n_cell_volume 135.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.64 0.75 1.0\n Li Li1 1 0.5 0.36 0.25 1.0\n Fe Fe2 1 0.0 0.17 0.75 1.0\n Fe Fe3 1 0.0 0.83 0.25 1.0\n F F4 1 0.22 0.89 0.93 1.0\n F F5 1 0.22 0.11 0.43 1.0\n F F6 1 0.26 0.38 0.91 1.0\n F F7 1 0.26 0.62 0.41 1.0\n F F8 1 0.74 0.38 0.59 1.0\n F F9 1 0.74 0.62 0.09 1.0\n F F10 1 0.78 0.89 0.57 1.0\n F F11 1 0.78 0.11 0.07 1.0\n", "composition": "F8Fe2Li2", "crystal_llm_rep": "4.7 5.7 5.1\n90 92 90\nLi\n0.50 0.64 0.75\nLi\n0.50 0.36 0.25\nFe\n0.00 0.17 0.75\nFe\n0.00 0.83 0.25\nF\n0.22 0.89 0.93\nF\n0.22 0.11 0.43\nF\n0.26 0.38 0.91\nF\n0.26 0.62 0.41\nF\n0.74 0.38 0.59\nF\n0.74 0.62 0.09\nF\n0.78 0.89 0.57\nF\n0.78 0.11 0.07", "composition_energy": 0.4759999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07408", "zmatrix": "Pt\nPt 1 5.1\nO 2 2.1 1 54\nO 1 2.1 3 92 2 128\nO 1 2.1 4 80 3 51\nO 4 3.4 1 85 5 -129", "atoms_params": {}, "local_env": "P6_3mc\nO (2a) [Pt]O[Pt].[Pt]\nPt (2b) [O][Pt]([O])([O])([O])([O])[O]\nO (2b) [Pt]O[Pt].[Pt]", "cif_p1": "data_PtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 9.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtO2\n_chemical_formula_sum 'Pt2 O4'\n_cell_volume 81.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt4 1 0.67 0.33 0.5 1.0\n Pt Pt5 1 0.33 0.67 0.0 1.0\n O O0 1 0.0 0.0 0.1 1.0\n O O1 1 0.0 0.0 0.6 1.0\n O O2 1 0.33 0.67 0.4 1.0\n O O3 1 0.67 0.33 0.9 1.0\n", "composition": "O4Pt2", "crystal_llm_rep": "3.2 3.2 9.4\n90 90 119\nPt\n0.67 0.33 0.50\nPt\n0.33 0.67 0.00\nO\n0.00 0.00 0.10\nO\n0.00 0.00 0.60\nO\n0.33 0.67 0.40\nO\n0.67 0.33 0.90", "composition_energy": 0.4, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07409", "zmatrix": "Dy\nDy 1 5.7\nDy 2 14.3 1 180", "atoms_params": {}, "local_env": "R-3m\nDy (1a) [Dy]1234[Dy]567[Dy]891[Dy]1%1045[Dy]45%11[Dy@@]%122[Dy@]23[Dy@@]37[Dy@]76[Dy@@]8([Dy@@]94%12)[Dy]%10%117[Dy]1523\nDy (2c) [Dy]1234[Dy]567[Dy]891[Dy]1%1045[Dy]45%11[Dy@@]%122[Dy@]34[Dy@@]27[Dy@@]36[Dy@@]48[Dy@@]9%12[Dy]154[Dy]%10%1123", "cif_p1": "data_Dy\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.82\n_cell_length_b 8.82\n_cell_length_c 8.82\n_cell_angle_alpha 23.38\n_cell_angle_beta 23.38\n_cell_angle_gamma 23.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy\n_chemical_formula_sum Dy3\n_cell_volume 94.72\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n Dy Dy1 1 0.22 0.22 0.22 1.0\n Dy Dy2 1 0.78 0.78 0.78 1.0\n", "composition": "Dy3", "crystal_llm_rep": "8.8 8.8 8.8\n23 23 23\nDy\n0.00 0.00 0.00\nDy\n0.22 0.22 0.22\nDy\n0.78 0.78 0.78", "composition_energy": 0.021, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-07417", "zmatrix": "Ba\nBa 1 9.8\nBa 1 5.4 2 36\nBa 2 5.4 1 36 3 -180\nBa 3 3.9 2 38 4 -57\nBa 4 3.9 1 38 3 57\nBa 4 4.0 5 58 2 -100\nBa 3 4.0 6 58 1 100\nCo 1 3.3 8 33 3 -74\nCo 2 3.3 7 33 4 74\nCo 5 3.4 4 54 6 -60\nCo 6 3.4 3 54 5 60\nO 11 1.8 1 69 5 -119\nO 12 1.8 3 52 5 58\nO 9 1.8 6 13 8 -45\nO 10 1.8 2 67 4 -63\nO 12 1.8 14 110 2 57\nO 11 1.8 4 52 6 -58\nO 10 1.8 5 13 7 45\nO 9 1.8 15 110 1 -53\nO 5 2.8 2 48 19 -107\nO 6 2.8 1 48 15 107\nO 11 1.8 5 53 7 0\nO 12 1.8 6 53 8 0\nO 12 1.8 4 2 6 180\nO 11 1.8 3 2 5 180\nO 2 2.6 14 67 17 -79\nO 1 2.6 13 67 18 -79", "atoms_params": {}, "local_env": "Pnma\nBa (4c) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O]\nBa (4c) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4c) [O][Co]\nO (4c) [O][Co]\nCo (4c) [O][Co]([O])([O])[O]\nO (8d) [O][Co]", "cif_p1": "data_Ba2CoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.96\n_cell_length_b 7.7\n_cell_length_c 10.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CoO4\n_chemical_formula_sum 'Ba8 Co4 O16'\n_cell_volume 489.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba20 1 0.25 0.35 0.93 1.0\n Ba Ba21 1 0.75 0.65 0.07 1.0\n Ba Ba22 1 0.25 0.85 0.57 1.0\n Ba Ba23 1 0.75 0.15 0.43 1.0\n Ba Ba24 1 0.25 0.51 0.31 1.0\n Ba Ba25 1 0.75 0.49 0.69 1.0\n Ba Ba26 1 0.25 0.01 0.19 1.0\n Ba Ba27 1 0.75 0.99 0.81 1.0\n Co Co16 1 0.25 0.78 0.92 1.0\n Co Co17 1 0.75 0.22 0.08 1.0\n Co Co18 1 0.25 0.28 0.58 1.0\n Co Co19 1 0.75 0.72 0.42 1.0\n O O0 1 0.0 0.19 0.65 1.0\n O O1 1 0.5 0.81 0.35 1.0\n O O2 1 0.5 0.69 0.85 1.0\n O O3 1 1.0 0.31 0.15 1.0\n O O4 1 1.0 0.81 0.35 1.0\n O O5 1 0.5 0.19 0.65 1.0\n O O6 1 0.5 0.31 0.15 1.0\n O O7 1 0.0 0.69 0.85 1.0\n O O8 1 0.25 0.69 0.08 1.0\n O O9 1 0.75 0.31 0.92 1.0\n O O10 1 0.25 0.19 0.42 1.0\n O O11 1 0.75 0.81 0.58 1.0\n O O12 1 0.75 0.49 0.42 1.0\n O O13 1 0.25 0.51 0.58 1.0\n O O14 1 0.75 0.99 0.08 1.0\n O O15 1 0.25 0.01 0.92 1.0\n", "composition": "Ba8Co4O16", "crystal_llm_rep": "6.0 7.7 10.7\n90 90 90\nBa\n0.25 0.35 0.93\nBa\n0.75 0.65 0.07\nBa\n0.25 0.85 0.57\nBa\n0.75 0.15 0.43\nBa\n0.25 0.51 0.31\nBa\n0.75 0.49 0.69\nBa\n0.25 0.01 0.19\nBa\n0.75 0.99 0.81\nCo\n0.25 0.78 0.92\nCo\n0.75 0.22 0.08\nCo\n0.25 0.28 0.58\nCo\n0.75 0.72 0.42\nO\n0.00 0.19 0.65\nO\n0.50 0.81 0.35\nO\n0.50 0.69 0.85\nO\n1.00 0.31 0.15\nO\n1.00 0.81 0.35\nO\n0.50 0.19 0.65\nO\n0.50 0.31 0.15\nO\n0.00 0.69 0.85\nO\n0.25 0.69 0.08\nO\n0.75 0.31 0.92\nO\n0.25 0.19 0.42\nO\n0.75 0.81 0.58\nO\n0.75 0.49 0.42\nO\n0.25 0.51 0.58\nO\n0.75 0.99 0.08\nO\n0.25 0.01 0.92", "composition_energy": 3.9279999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07418", "zmatrix": "Fe\nFe 1 2.6\nFe 1 2.6 2 60\nFe 3 2.6 1 90 2 -125\nFe 4 2.6 1 89 3 134\nFe 1 2.6 4 46 5 -46\nGe 1 2.6 3 59 6 55\nGe 4 2.6 6 59 1 -55", "atoms_params": {}, "local_env": "P6_3/mmc\nGe (2c) [Fe]1234[Fe]567[Ge@]84[Fe]495[Fe@]56[Fe@]63[Fe@]31[Fe@]12[Fe@]74[Fe@@]21[Fe@@]13[Fe@]56[Fe]8921\nFe (6h) [Fe@@]123[Fe@@]45[Ge@@]61[Fe]178[Ge@]95[Fe]5%10%11[Ge@@]24[Fe]245[Ge@]53[Fe]361[Fe]125[Fe]79%10[Fe]8%11431", "cif_p1": "data_Fe3Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 5.15\n_cell_length_c 5.15\n_cell_angle_alpha 120.04\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe3Ge\n_chemical_formula_sum 'Fe6 Ge2'\n_cell_volume 96.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 0.16 0.33 1.0\n Fe Fe1 1 0.75 0.16 0.84 1.0\n Fe Fe2 1 0.75 0.67 0.84 1.0\n Fe Fe3 1 0.25 0.84 0.67 1.0\n Fe Fe4 1 0.25 0.84 0.16 1.0\n Fe Fe5 1 0.25 0.33 0.16 1.0\n Ge Ge6 1 0.75 0.67 0.33 1.0\n Ge Ge7 1 0.25 0.33 0.67 1.0\n", "composition": "Fe6Ge2", "crystal_llm_rep": "4.2 5.1 5.1\n120 90 90\nFe\n0.75 0.16 0.33\nFe\n0.75 0.16 0.84\nFe\n0.75 0.67 0.84\nFe\n0.25 0.84 0.67\nFe\n0.25 0.84 0.16\nFe\n0.25 0.33 0.16\nGe\n0.75 0.67 0.33\nGe\n0.25 0.33 0.67", "composition_energy": 0.8360000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07420", "zmatrix": "Mg\nMg 1 3.9\nAl 2 4.4 1 114\nAl 1 4.4 2 114 3 180\nSe 3 2.5 2 84 1 180\nSe 4 2.5 1 84 2 180\nSe 4 2.3 1 31 6 180\nSe 3 2.3 2 31 5 180\nSe 1 2.8 2 45 8 90", "atoms_params": {}, "local_env": "P-3m1\nSe (1b) [Mg][Se][Mg].[Mg].[Mg].[Mg].[Mg]\nSe (2d) [Al][Se][Al].[Al]\nSe (2d) [Mg][Se][Al].[Mg].[Mg]\nAl (2d) [Se][Al]([Se])([Se])[Se]\nMg (2d) [Se][Mg][Se].[Se].[Se].[Se].[Se]", "cif_p1": "data_Mg2Al2Se5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 16.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2Al2Se5\n_chemical_formula_sum 'Mg2 Al2 Se5'\n_cell_volume 219.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 0.6 1.0\n Mg Mg1 1 0.67 0.33 0.4 1.0\n Al Al2 1 0.33 0.67 0.18 1.0\n Al Al3 1 0.67 0.33 0.82 1.0\n Se Se4 1 0.67 0.33 0.11 1.0\n Se Se5 1 0.33 0.67 0.89 1.0\n Se Se6 1 0.67 0.33 0.68 1.0\n Se Se7 1 0.33 0.67 0.32 1.0\n Se Se8 1 0.0 0.0 0.5 1.0\n", "composition": "Al2Mg2Se5", "crystal_llm_rep": "3.9 3.9 16.5\n90 90 119\nMg\n0.33 0.67 0.60\nMg\n0.67 0.33 0.40\nAl\n0.33 0.67 0.18\nAl\n0.67 0.33 0.82\nSe\n0.67 0.33 0.11\nSe\n0.33 0.67 0.89\nSe\n0.67 0.33 0.68\nSe\n0.33 0.67 0.32\nSe\n0.00 0.00 0.50", "composition_energy": 2.687, "geometry_energy": 0.8888888888888888}, {"mbid": "mb-log-gvrh-07422", "zmatrix": "Ba\nBa 1 6.0\nBa 2 5.4 1 63\nI 2 3.8 1 64 3 157\nI 3 3.5 1 32 2 115\nI 2 3.5 1 32 4 88\nI 3 3.8 5 67 1 -77\nI 1 3.8 3 39 2 52\nI 2 3.5 3 40 8 -108", "atoms_params": {}, "local_env": "P-62m\nBa (1b) I[Ba]I.[I].[I].[I].[I].[I].[I].[I]\nBa (2c) I[Ba]I.[I].[I].[I].[I].[I].[I].[I]\nI (3f) I[Ba]I.I[Ba].I[Ba].I[Ba].[I].[I].[I].[I]\nI (3g) I[Ba]I.I[Ba]I.I[Ba].I[Ba].[I].[Ba]", "cif_p1": "data_BaI2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.28\n_cell_length_b 9.28\n_cell_length_c 5.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaI2\n_chemical_formula_sum 'Ba3 I6'\n_cell_volume 391.88\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.5 1.0\n Ba Ba1 1 0.67 0.33 0.0 1.0\n Ba Ba2 1 0.33 0.67 0.0 1.0\n I I3 1 0.59 0.0 0.5 1.0\n I I4 1 0.0 0.26 0.0 1.0\n I I5 1 0.26 0.0 0.0 1.0\n I I6 1 0.0 0.59 0.5 1.0\n I I7 1 0.41 0.41 0.5 1.0\n I I8 1 0.74 0.74 0.0 1.0\n", "composition": "Ba3I6", "crystal_llm_rep": "9.3 9.3 5.3\n90 90 120\nBa\n0.00 0.00 0.50\nBa\n0.67 0.33 0.00\nBa\n0.33 0.67 0.00\nI\n0.59 0.00 0.50\nI\n0.00 0.26 0.00\nI\n0.26 0.00 0.00\nI\n0.00 0.59 0.50\nI\n0.41 0.41 0.50\nI\n0.74 0.74 0.00", "composition_energy": 3.126, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07423", "zmatrix": "Zn\nZn 1 3.7\nZn 1 3.2 2 65\nZn 3 3.7 1 65 2 -89\nF 3 2.1 1 85 2 76\nF 1 2.0 2 74 4 -99\nF 1 2.0 5 56 6 -73\nF 2 2.0 1 26 3 14\nF 3 2.1 1 41 8 180\nF 3 2.0 4 26 8 -150\nF 3 2.0 5 88 9 -97\nF 4 2.0 1 26 9 105", "atoms_params": {}, "local_env": "Pbcn\nZn (4c) F[Zn](F)(F)(F)(F)F\nF (8d) F[Zn].F[Zn].[Zn]", "cif_p1": "data_ZnF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 5.25\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnF2\n_chemical_formula_sum 'Zn4 F8'\n_cell_volume 144.53\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn8 1 0.5 0.75 0.34 1.0\n Zn Zn9 1 0.0 0.25 0.16 1.0\n Zn Zn10 1 0.5 0.25 0.66 1.0\n Zn Zn11 1 0.0 0.75 0.84 1.0\n F F0 1 0.73 0.08 0.39 1.0\n F F1 1 0.23 0.92 0.11 1.0\n F F2 1 0.77 0.58 0.11 1.0\n F F3 1 0.27 0.42 0.39 1.0\n F F4 1 0.73 0.58 0.61 1.0\n F F5 1 0.23 0.42 0.89 1.0\n F F6 1 0.77 0.08 0.89 1.0\n F F7 1 0.27 0.92 0.61 1.0\n", "composition": "F8Zn4", "crystal_llm_rep": "4.8 5.2 5.8\n90 90 90\nZn\n0.50 0.75 0.34\nZn\n0.00 0.25 0.16\nZn\n0.50 0.25 0.66\nZn\n0.00 0.75 0.84\nF\n0.73 0.08 0.39\nF\n0.23 0.92 0.11\nF\n0.77 0.58 0.11\nF\n0.27 0.42 0.39\nF\n0.73 0.58 0.61\nF\n0.23 0.42 0.89\nF\n0.77 0.08 0.89\nF\n0.27 0.92 0.61", "composition_energy": 0.8960000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07431", "zmatrix": "Fe\nFe 1 2.6\nB 2 2.1 1 53\nB 1 2.1 2 53 3 180", "atoms_params": {}, "local_env": "Cmcm\nFe (2c) B12B3[Fe]4562B1[Fe@@]12[Fe@@]73[B@@]31[Fe@@]17B6B4B5[Fe@@]231\nB (2c) [Fe@]123[Fe]456[Fe]781[Fe]192[Fe]234[B@@]31[B@]15[Fe]467[B@]83[Fe]9214", "cif_p1": "data_FeB\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.89\n_cell_length_b 2.96\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 68.93\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeB\n_chemical_formula_sum 'Fe2 B2'\n_cell_volume 32.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.14 0.75 0.72 1.0\n Fe Fe1 1 0.86 0.25 0.28 1.0\n B B2 1 0.43 0.75 0.14 1.0\n B B3 1 0.57 0.25 0.86 1.0\n", "composition": "B2Fe2", "crystal_llm_rep": "2.9 3.0 4.0\n90 68 90\nFe\n0.14 0.75 0.72\nFe\n0.86 0.25 0.28\nB\n0.43 0.75 0.14\nB\n0.57 0.25 0.86", "composition_energy": 0.386, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07437", "zmatrix": "In\nIn 1 4.2\nP 2 2.6 1 35\nP 2 2.6 3 110 1 180", "atoms_params": {}, "local_env": "P6_3mc\nP (2b) [In][P]([In])([In])[In]\nIn (2b) [P][In]([P])[P].[P]", "cif_p1": "data_InP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InP\n_chemical_formula_sum 'In2 P2'\n_cell_volume 105.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n In In1 1 0.33 0.67 0.5 1.0\n P P2 1 0.0 0.0 0.37 1.0\n P P3 1 0.33 0.67 0.87 1.0\n", "composition": "In2P2", "crystal_llm_rep": "4.2 4.2 6.9\n90 90 119\nIn\n0.00 0.00 0.00\nIn\n0.33 0.67 0.50\nP\n0.00 0.00 0.37\nP\n0.33 0.67 0.87", "composition_energy": 1.8079999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07440", "zmatrix": "Cs\nCs 1 5.2\nFe 2 4.6 1 78\nFe 3 2.9 1 45 2 98\nCl 4 2.5 3 54 1 0\nCl 2 3.7 4 93 5 154\nCl 4 2.5 5 91 2 44\nCl 1 3.7 2 46 5 -97\nCl 1 3.7 5 65 8 73\nCl 8 3.5 2 61 1 59", "atoms_params": {}, "local_env": "P6_3/mmc\nFe (2a) Cl[Fe](Cl)(Cl)(Cl)(Cl)Cl\nCs (2d) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6h) Cl[Fe][Fe]", "cif_p1": "data_CsFeCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.5\n_cell_length_b 7.5\n_cell_length_c 5.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsFeCl3\n_chemical_formula_sum 'Cs2 Fe2 Cl6'\n_cell_volume 284.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs8 1 0.33 0.67 0.75 1.0\n Cs Cs9 1 0.67 0.33 0.25 1.0\n Fe Fe6 1 0.0 0.0 0.0 1.0\n Fe Fe7 1 0.0 0.0 0.5 1.0\n Cl Cl0 1 0.15 0.31 0.25 1.0\n Cl Cl1 1 0.85 0.15 0.75 1.0\n Cl Cl2 1 0.31 0.15 0.75 1.0\n Cl Cl3 1 0.69 0.85 0.25 1.0\n Cl Cl4 1 0.15 0.85 0.25 1.0\n Cl Cl5 1 0.85 0.69 0.75 1.0\n", "composition": "Cl6Cs2Fe2", "crystal_llm_rep": "7.5 7.5 5.8\n90 90 119\nCs\n0.33 0.67 0.75\nCs\n0.67 0.33 0.25\nFe\n0.00 0.00 0.00\nFe\n0.00 0.00 0.50\nCl\n0.15 0.31 0.25\nCl\n0.85 0.15 0.75\nCl\n0.31 0.15 0.75\nCl\n0.69 0.85 0.25\nCl\n0.15 0.85 0.25\nCl\n0.85 0.69 0.75", "composition_energy": 1.4780000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07442", "zmatrix": "Li\nLi 1 2.9\nLi 1 2.9 2 120\nLi 2 2.9 1 61 3 0\nLi 3 2.9 4 119 1 180\nNi 4 2.9 1 60 3 71\nNi 3 2.9 4 60 1 -108\nNi 2 2.9 1 90 4 -126\nNi 6 2.9 2 45 1 90\nNi 8 2.9 7 0 1 88\nO 9 1.9 2 46 1 125\nO 10 1.9 8 43 2 -56\nO 9 1.9 6 44 1 -124\nO 6 2.1 3 47 1 -59\nO 9 1.9 6 45 2 1\nO 10 2.0 7 44 1 6\nO 10 2.0 4 44 2 -60\nO 10 1.9 7 45 17 -86\nO 6 2.0 4 47 3 -61\nO 7 2.0 5 4 3 173", "atoms_params": {}, "local_env": "P-1\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nNi (1c) [O][Ni]([O])([O])([O])([O])[O]\nO (2i) [Li][Ni][Ni]O[Ni].[Li][Li]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Ni]O[Ni]([Ni])[Li].[Li][Li]\nO (2i) [Ni]O[Ni].[Li][Li].[Li].[Ni]\nO (2i) [Ni]O[Ni].[Li][Li].[Li].[Ni]\nO (2i) [Ni]O[Ni].[Li][Li].[Li][Ni]\nNi (2i) [O][Ni]([O])([O])([O])([O])[O]\nNi (2i) [O][Ni]([O])([O])([O])([O])[O]", "cif_p1": "data_LiNiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 5.81\n_cell_length_c 6.51\n_cell_angle_alpha 102.98\n_cell_angle_beta 97.64\n_cell_angle_gamma 105.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiO2\n_chemical_formula_sum 'Li5 Ni5 O10'\n_cell_volume 173.24\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2 0.4 0.4 1.0\n Li Li1 1 0.4 0.8 0.8 1.0\n Li Li2 1 0.6 0.2 0.2 1.0\n Li Li3 1 0.8 0.6 0.6 1.0\n Li Li4 1 1.0 0.0 0.0 1.0\n Ni Ni5 1 0.6 0.7 0.2 1.0\n Ni Ni6 1 0.8 0.1 0.6 1.0\n Ni Ni7 1 0.0 0.5 1.0 1.0\n Ni Ni8 1 0.2 0.9 0.4 1.0\n Ni Ni9 1 0.4 0.3 0.8 1.0\n O O10 1 0.11 0.95 0.68 1.0\n O O11 1 0.11 0.44 0.72 1.0\n O O12 1 0.29 0.85 0.12 1.0\n O O13 1 0.29 0.36 0.08 1.0\n O O14 1 0.48 0.76 0.49 1.0\n O O15 1 0.48 0.22 0.5 1.0\n O O16 1 0.71 0.63 0.9 1.0\n O O17 1 0.69 0.17 0.9 1.0\n O O18 1 0.92 0.58 0.3 1.0\n O O19 1 0.92 0.04 0.31 1.0\n", "composition": "Li5Ni5O10", "crystal_llm_rep": "5.0 5.8 6.5\n102 97 105\nLi\n0.20 0.40 0.40\nLi\n0.40 0.80 0.80\nLi\n0.60 0.20 0.20\nLi\n0.80 0.60 0.60\nLi\n1.00 0.00 0.00\nNi\n0.60 0.70 0.20\nNi\n0.80 0.10 0.60\nNi\n0.00 0.50 1.00\nNi\n0.20 0.90 0.40\nNi\n0.40 0.30 0.80\nO\n0.11 0.95 0.68\nO\n0.11 0.44 0.72\nO\n0.29 0.85 0.12\nO\n0.29 0.36 0.08\nO\n0.48 0.76 0.49\nO\n0.48 0.22 0.50\nO\n0.71 0.63 0.90\nO\n0.69 0.17 0.90\nO\n0.92 0.58 0.30\nO\n0.92 0.04 0.31", "composition_energy": 0.8000000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07459", "zmatrix": "Ti\nTi 1 3.1\nO 1 2.0 2 142\nO 1 1.9 3 77 2 -90\nO 2 1.9 1 39 4 -98\nO 1 1.9 2 39 5 180", "atoms_params": {}, "local_env": "I4_1/amd\nTi (2a) [O][Ti]([O])([O])([O])([O])[O]\nO (4e) [Ti]1O[Ti]O[Ti]O1", "cif_p1": "data_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 5.57\n_cell_angle_alpha 109.97\n_cell_angle_beta 109.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti2 O4'\n_cell_volume 70.48\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.25 0.75 0.5 1.0\n Ti Ti1 1 0.0 0.0 0.0 1.0\n O O2 1 0.46 0.96 0.91 1.0\n O O3 1 0.79 0.79 0.59 1.0\n O O4 1 0.04 0.54 0.09 1.0\n O O5 1 0.21 0.21 0.41 1.0\n", "composition": "O4Ti2", "crystal_llm_rep": "3.8 3.8 5.6\n109 109 90\nTi\n0.25 0.75 0.50\nTi\n0.00 0.00 0.00\nO\n0.46 0.96 0.91\nO\n0.79 0.79 0.59\nO\n0.04 0.54 0.09\nO\n0.21 0.21 0.41", "composition_energy": 0.274, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07462", "zmatrix": "Te\nTe 1 4.0\nTe 1 4.0 2 99\nTe 1 4.0 2 99 3 -100\nTe 1 2.9 4 61 2 -50\nTe 1 3.6 4 57 3 -40\nTe 2 3.6 1 57 4 40\nTe 3 3.6 1 57 2 40\nRu 1 4.2 6 105 7 115\nRu 1 2.7 8 48 3 53\nRu 1 2.7 6 48 4 53\nRu 1 2.7 2 42 7 -62", "atoms_params": {}, "local_env": "Pa-3\nRu (4a) [Te][Ru]([Te])([Te])([Te])([Te])[Te]\nTe (8c) [Ru][Te][Ru].[Ru].[Te]", "cif_p1": "data_Te2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47\n_cell_length_b 6.47\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Ru\n_chemical_formula_sum 'Te8 Ru4'\n_cell_volume 270.36\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te4 1 0.37 0.37 0.37 1.0\n Te Te5 1 0.13 0.63 0.87 1.0\n Te Te6 1 0.87 0.13 0.63 1.0\n Te Te7 1 0.63 0.87 0.13 1.0\n Te Te8 1 0.63 0.63 0.63 1.0\n Te Te9 1 0.87 0.37 0.13 1.0\n Te Te10 1 0.13 0.87 0.37 1.0\n Te Te11 1 0.37 0.13 0.87 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.0 0.5 1.0\n Ru Ru2 1 0.5 0.5 0.0 1.0\n Ru Ru3 1 0.0 0.5 0.5 1.0\n", "composition": "Ru4Te8", "crystal_llm_rep": "6.5 6.5 6.5\n90 90 90\nTe\n0.37 0.37 0.37\nTe\n0.13 0.63 0.87\nTe\n0.87 0.13 0.63\nTe\n0.63 0.87 0.13\nTe\n0.63 0.63 0.63\nTe\n0.87 0.37 0.13\nTe\n0.13 0.87 0.37\nTe\n0.37 0.13 0.87\nRu\n0.00 0.00 0.00\nRu\n0.50 0.00 0.50\nRu\n0.50 0.50 0.00\nRu\n0.00 0.50 0.50", "composition_energy": 3.408000000000001, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-07468", "zmatrix": "C\nC 1 4.1\nC 1 6.8 2 95\nC 1 3.8 2 62 3 0\nO 1 3.1 4 52 2 -90\nO 4 1.2 2 28 5 -124\nO 1 1.2 5 90 4 90\nO 4 1.2 6 180 3 90\nO 6 3.8 4 90 8 90\nO 4 3.1 6 90 9 -52\nO 4 3.1 9 54 6 -103\nO 4 3.1 1 52 8 90", "atoms_params": {}, "local_env": "P4_12_12\nC (4a) O=C=O\nO (8b) [C]=O", "cif_p1": "data_CO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.17\n_cell_length_b 5.17\n_cell_length_c 7.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CO2\n_chemical_formula_sum 'C4 O8'\n_cell_volume 203.84\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.5 0.5 0.0 1.0\n C C1 1 0.0 1.0 0.25 1.0\n C C2 1 1.0 0.0 0.75 1.0\n C C3 1 0.5 0.5 0.5 1.0\n O O4 1 0.16 0.16 0.25 1.0\n O O5 1 0.34 0.66 0.5 1.0\n O O6 1 0.66 0.34 0.0 1.0\n O O7 1 0.66 0.34 0.5 1.0\n O O8 1 0.34 0.66 1.0 1.0\n O O9 1 0.84 0.84 0.75 1.0\n O O10 1 0.16 0.16 0.75 1.0\n O O11 1 0.84 0.84 0.25 1.0\n", "composition": "C4O8", "crystal_llm_rep": "5.2 5.2 7.6\n90 90 90\nC\n0.50 0.50 0.00\nC\n0.00 1.00 0.25\nC\n1.00 0.00 0.75\nC\n0.50 0.50 0.50\nO\n0.16 0.16 0.25\nO\n0.34 0.66 0.50\nO\n0.66 0.34 0.00\nO\n0.66 0.34 0.50\nO\n0.34 0.66 1.00\nO\n0.84 0.84 0.75\nO\n0.16 0.16 0.75\nO\n0.84 0.84 0.25", "composition_energy": 0.9000000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07485", "zmatrix": "V\nOs 1 2.6", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [V@]123[Os]4567[Os]89%101[Os]1%11%123[Os]3%1324[V]2581[Os]1458[V@@]63[Os]365[V@]%12%13[Os@@]53[V@]%10%11[Os]24([V@]791)[V@]865\nOs (1b) [V]1234[Os@@]56[V]7894[Os@]41[V]1%10%113[Os@]32[V]2%125[V]5%1313[Os@@]1%10[V]3%1084[Os]4%1125[V]2567[Os@@]93[V]1%1045[Os@@]%12%132", "cif_p1": "data_VOs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.02\n_cell_length_b 3.02\n_cell_length_c 3.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOs\n_chemical_formula_sum 'V1 Os1'\n_cell_volume 27.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n", "composition": "OsV", "crystal_llm_rep": "3.0 3.0 3.0\n90 90 90\nV\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50", "composition_energy": 0.053, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07488", "zmatrix": "Sr\nSr 1 3.7\nMg 1 3.4 2 77\nH 1 2.6 2 47 3 -166\nH 4 2.6 1 60 2 128\nH 4 2.6 5 60 1 71\nH 3 2.0 2 14 1 -83\nH 7 2.6 2 60 3 145\nH 7 2.6 8 60 2 -71", "atoms_params": {}, "local_env": "P-3m1\nMg (1a) [H].[H].[H].[H].[MgH2]\nSr (2d) [H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[SrH2]\nH (6i) [H].[Sr].[MgH2].[SrH2]", "cif_p1": "data_Sr2MgH6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2MgH6\n_chemical_formula_sum 'Sr2 Mg1 H6'\n_cell_volume 109.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.67 0.33 0.26 1.0\n Sr Sr1 1 0.33 0.67 0.74 1.0\n Mg Mg2 1 0.0 0.0 0.0 1.0\n H H3 1 0.82 0.65 0.76 1.0\n H H4 1 0.82 0.18 0.76 1.0\n H H5 1 0.35 0.18 0.76 1.0\n H H6 1 0.18 0.35 0.24 1.0\n H H7 1 0.18 0.82 0.24 1.0\n H H8 1 0.65 0.82 0.24 1.0\n", "composition": "H6MgSr2", "crystal_llm_rep": "5.5 5.5 4.2\n89 90 120\nSr\n0.67 0.33 0.26\nSr\n0.33 0.67 0.74\nMg\n0.00 0.00 0.00\nH\n0.82 0.65 0.76\nH\n0.82 0.18 0.76\nH\n0.35 0.18 0.76\nH\n0.18 0.35 0.24\nH\n0.18 0.82 0.24\nH\n0.65 0.82 0.24", "composition_energy": 0.8450000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07495", "zmatrix": "As\nAs 1 5.6\nAs 2 6.6 1 102\nAs 3 5.6 1 43 2 180\nAs 4 3.4 1 24 2 -46\nAs 2 3.7 5 125 1 -99\nAs 2 3.4 3 24 5 58\nAs 4 3.7 5 137 7 104\nSe 5 2.4 1 40 4 69\nSe 2 2.5 6 90 1 -62\nSe 7 2.4 3 40 2 -69\nSe 4 2.5 8 90 3 62\nSe 5 2.5 9 100 2 -60\nSe 2 2.4 6 41 10 -105\nSe 7 2.5 11 100 4 60\nSe 4 2.4 8 41 12 105\nSe 1 2.5 13 57 9 -140\nSe 2 2.5 7 47 11 -70\nSe 3 2.5 15 57 11 140\nSe 4 2.5 5 47 9 70", "atoms_params": {}, "local_env": "P2_1/c\nSe (4e) [As][Se][As]\nSe (4e) [As][Se][As]\nSe (4e) [As][Se][As]\nAs (4e) [As][Se][As]([Se])[Se]\nAs (4e) [Se][As]([Se])[Se]", "cif_p1": "data_As2Se3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 10.97\n_cell_length_c 12.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.4\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2Se3\n_chemical_formula_sum 'As8 Se12'\n_cell_volume 599.59\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.11 0.8 0.74 1.0\n As As1 1 0.39 0.3 0.76 1.0\n As As2 1 0.89 0.2 0.26 1.0\n As As3 1 0.61 0.7 0.24 1.0\n As As4 1 0.62 0.68 0.52 1.0\n As As5 1 0.88 0.18 0.98 1.0\n As As6 1 0.38 0.32 0.48 1.0\n As As7 1 0.12 0.82 0.02 1.0\n Se Se8 1 0.47 0.87 0.6 1.0\n Se Se9 1 0.03 0.37 0.9 1.0\n Se Se10 1 0.53 0.13 0.4 1.0\n Se Se11 1 0.97 0.63 0.1 1.0\n Se Se12 1 0.97 0.61 0.66 1.0\n Se Se13 1 0.53 0.11 0.84 1.0\n Se Se14 1 0.03 0.39 0.34 1.0\n Se Se15 1 0.47 0.89 0.16 1.0\n Se Se16 1 0.43 0.71 0.88 1.0\n Se Se17 1 0.07 0.21 0.62 1.0\n Se Se18 1 0.57 0.29 0.12 1.0\n Se Se19 1 0.93 0.79 0.38 1.0\n", "composition": "As8Se12", "crystal_llm_rep": "4.5 11.0 12.1\n90 90 90\nAs\n0.11 0.80 0.74\nAs\n0.39 0.30 0.76\nAs\n0.89 0.20 0.26\nAs\n0.61 0.70 0.24\nAs\n0.62 0.68 0.52\nAs\n0.88 0.18 0.98\nAs\n0.38 0.32 0.48\nAs\n0.12 0.82 0.02\nSe\n0.47 0.87 0.60\nSe\n0.03 0.37 0.90\nSe\n0.53 0.13 0.40\nSe\n0.97 0.63 0.10\nSe\n0.97 0.61 0.66\nSe\n0.53 0.11 0.84\nSe\n0.03 0.39 0.34\nSe\n0.47 0.89 0.16\nSe\n0.43 0.71 0.88\nSe\n0.07 0.21 0.62\nSe\n0.57 0.29 0.12\nSe\n0.93 0.79 0.38", "composition_energy": 5.964000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07504", "zmatrix": "Cu\nCu 1 3.4\nPt 2 3.0 1 63\nPt 1 3.0 2 63 3 -76\nO 3 2.0 2 91 4 100\nO 3 2.0 4 33 5 -56\nO 3 2.0 5 99 2 -89\nO 1 2.0 3 33 7 -56", "atoms_params": {}, "local_env": "Pmna\nCu (2b) [O][Cu]([O])([O])[O]\nPt (2d) [O][Pt]([O])([O])[O]\nO (4g) [Cu]O[Cu].[Pt].[Pt]", "cif_p1": "data_CuPtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 5.29\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPtO2\n_chemical_formula_sum 'Cu2 Pt2 O4'\n_cell_volume 98.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.5 1.0\n Cu Cu1 1 0.0 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.5 0.5 1.0\n Pt Pt3 1 0.5 0.0 0.0 1.0\n O O4 1 0.76 0.75 0.25 1.0\n O O5 1 0.76 0.25 0.25 1.0\n O O6 1 0.24 0.75 0.75 1.0\n O O7 1 0.24 0.25 0.75 1.0\n", "composition": "Cu2O4Pt2", "crystal_llm_rep": "4.3 5.3 4.3\n90 90 90\nCu\n0.00 0.00 0.50\nCu\n0.00 0.50 0.00\nPt\n0.50 0.50 0.50\nPt\n0.50 0.00 0.00\nO\n0.76 0.75 0.25\nO\n0.76 0.25 0.25\nO\n0.24 0.75 0.75\nO\n0.24 0.25 0.75", "composition_energy": 0.41, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-07505", "zmatrix": "K\nK 1 4.7\nLi 2 3.2 1 71\nLi 1 3.2 2 71 3 -180\nMn 4 2.7 2 43 1 167\nMn 3 2.7 1 43 2 -167\nO 6 2.1 3 53 1 36\nO 3 2.0 2 64 7 -145\nO 4 2.0 1 64 5 126\nO 5 2.1 4 53 2 -36", "atoms_params": {}, "local_env": "P-1\nLi (2i) [Li]O[Li].[Li][O].[O].[O]\nO (2i) [Li]O[Li].[Mn][Mn].[Li]\nK (2i) [Li]O[Mn]O[Mn].[K]O[Mn]O[K].[Li]O[Li].[O][K].[O].[K]\nO (2i) [Li][Mn]O[Mn]\nMn (2i) [O][Mn]([O])([O])[O]", "cif_p1": "data_KLiMnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 5.87\n_cell_length_c 7.68\n_cell_angle_alpha 76.88\n_cell_angle_beta 76.87\n_cell_angle_gamma 72.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiMnO2\n_chemical_formula_sum 'K2 Li2 Mn2 O4'\n_cell_volume 144.0\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.16 0.31 0.37 1.0\n K K1 1 0.84 0.69 0.63 1.0\n Li Li2 1 0.34 0.38 0.95 1.0\n Li Li3 1 0.66 0.62 0.05 1.0\n Mn Mn4 1 0.95 0.9 0.19 1.0\n Mn Mn5 1 0.05 0.1 0.81 1.0\n O O6 1 0.53 0.24 0.69 1.0\n O O7 1 0.16 0.74 0.94 1.0\n O O8 1 0.84 0.26 0.06 1.0\n O O9 1 0.47 0.76 0.31 1.0\n", "composition": "K2Li2Mn2O4", "crystal_llm_rep": "3.5 5.9 7.7\n76 76 72\nK\n0.16 0.31 0.37\nK\n0.84 0.69 0.63\nLi\n0.34 0.38 0.95\nLi\n0.66 0.62 0.05\nMn\n0.95 0.90 0.19\nMn\n0.05 0.10 0.81\nO\n0.53 0.24 0.69\nO\n0.16 0.74 0.94\nO\n0.84 0.26 0.06\nO\n0.47 0.76 0.31", "composition_energy": 0.386, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07508", "zmatrix": "Sm\nSm 1 3.7\nCu 1 3.3 2 74\nO 2 2.3 1 37 3 -90\nO 1 2.3 2 37 4 180\nO 3 2.0 1 54 4 81\nO 3 2.0 1 54 6 123", "atoms_params": {}, "local_env": "I4/mmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (2c) O1[Cu]234[Sm@]56[Cu]781[Sm@@]2([Sm@]357)[Sm@]468\nO (2d) O1[Sm]2O[Sm@]34O[Sm]1O[Sm@](O2)(O3)O4\nSm (2e) [O][Sm]([O])([O])([O])([O])[O].[O].[O]", "cif_p1": "data_Sm2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 6.67\n_cell_angle_alpha 107.17\n_cell_angle_beta 107.17\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sm2CuO4\n_chemical_formula_sum 'Sm2 Cu1 O4'\n_cell_volume 93.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm5 1 0.65 0.65 0.3 1.0\n Sm Sm6 1 0.35 0.35 0.7 1.0\n Cu Cu4 1 0.0 0.0 0.0 1.0\n O O0 1 0.25 0.75 0.5 1.0\n O O1 1 0.75 0.25 0.5 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n", "composition": "CuO4Sm2", "crystal_llm_rep": "3.9 3.9 6.7\n107 107 89\nSm\n0.65 0.65 0.30\nSm\n0.35 0.35 0.70\nCu\n0.00 0.00 0.00\nO\n0.25 0.75 0.50\nO\n0.75 0.25 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", "composition_energy": 0.261, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07525", "zmatrix": "Ga\nGa 1 6.2\nAu 2 3.6 1 151\nAu 1 3.6 2 29 3 -60\nO 2 2.0 4 31 3 34\nO 3 2.1 2 151 5 130\nO 1 2.0 4 31 5 180\nO 2 2.0 3 31 5 50", "atoms_params": {}, "local_env": "P6_3/mmc\nGa (2a) [O][Ga]([O])[O].[O].[O].[O]\nAu (2c) [O][Au][O]\nO (4f) [Ga]O[Ga].[Ga].[Au]", "cif_p1": "data_GaAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.05\n_cell_length_b 3.05\n_cell_length_c 12.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAuO2\n_chemical_formula_sum 'Ga2 Au2 O4'\n_cell_volume 100.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga4 1 0.0 0.0 0.0 1.0\n Ga Ga5 1 0.0 0.0 0.5 1.0\n Au Au6 1 0.67 0.33 0.75 1.0\n Au Au7 1 0.33 0.67 0.25 1.0\n O O0 1 0.33 0.67 0.42 1.0\n O O1 1 0.67 0.33 0.92 1.0\n O O2 1 0.33 0.67 0.08 1.0\n O O3 1 0.67 0.33 0.58 1.0\n", "composition": "Au2Ga2O4", "crystal_llm_rep": "3.1 3.1 12.5\n90 90 120\nGa\n0.00 0.00 0.00\nGa\n0.00 0.00 0.50\nAu\n0.67 0.33 0.75\nAu\n0.33 0.67 0.25\nO\n0.33 0.67 0.42\nO\n0.67 0.33 0.92\nO\n0.33 0.67 0.08\nO\n0.67 0.33 0.58", "composition_energy": 1.1480000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07528", "zmatrix": "Na\nNa 1 13.4\nMn 1 3.7 2 0\nMn 2 3.7 3 0 1 90\nCl 3 2.5 4 59 1 84\nCl 3 2.5 5 95 4 -48\nCl 4 2.5 5 49 6 71\nCl 4 2.5 7 95 6 20\nCl 4 2.5 7 95 8 -96\nCl 3 2.5 6 95 5 -96", "atoms_params": {}, "local_env": "R-3\nMn (2c) Cl[Mn](Cl)(Cl)(Cl)(Cl)Cl\nNa (2c) [Na]Cl.[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (6f) Cl[Mn].[Na].[Na].[Mn]", "cif_p1": "data_NaMnCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.36\n_cell_length_b 7.36\n_cell_length_c 7.36\n_cell_angle_alpha 53.64\n_cell_angle_beta 53.64\n_cell_angle_gamma 53.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMnCl3\n_chemical_formula_sum 'Na2 Mn2 Cl6'\n_cell_volume 240.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.85 0.85 0.85 1.0\n Na Na1 1 0.15 0.15 0.15 1.0\n Mn Mn8 1 0.66 0.66 0.66 1.0\n Mn Mn9 1 0.34 0.34 0.34 1.0\n Cl Cl2 1 0.93 0.55 0.29 1.0\n Cl Cl3 1 0.29 0.93 0.55 1.0\n Cl Cl4 1 0.45 0.71 0.07 1.0\n Cl Cl5 1 0.07 0.45 0.71 1.0\n Cl Cl6 1 0.71 0.07 0.45 1.0\n Cl Cl7 1 0.55 0.29 0.93 1.0\n", "composition": "Cl6Mn2Na2", "crystal_llm_rep": "7.4 7.4 7.4\n53 53 53\nNa\n0.85 0.85 0.85\nNa\n0.15 0.15 0.15\nMn\n0.66 0.66 0.66\nMn\n0.34 0.34 0.34\nCl\n0.93 0.55 0.29\nCl\n0.29 0.93 0.55\nCl\n0.45 0.71 0.07\nCl\n0.07 0.45 0.71\nCl\n0.71 0.07 0.45\nCl\n0.55 0.29 0.93", "composition_energy": 1.4480000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07530", "zmatrix": "Li\nLi 1 10.2\nDy 2 3.8 1 19\nDy 1 3.8 3 30 2 0\nS 3 2.7 2 90 4 145\nS 2 2.8 5 55 3 -180\nS 3 2.7 4 45 5 0\nS 6 6.7 2 115 5 -162", "atoms_params": {}, "local_env": "I4_1/amd\nLi (2a) [Li][S].[S].[S].[S].[S].[S]\nDy (2b) [S][Dy]([S])([S])([S])([S])[S]\nS (4e) [Li][S]([Dy])([Dy])([Dy])[Li].[Li]", "cif_p1": "data_LiDyS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.69\n_cell_length_b 10.25\n_cell_length_c 6.77\n_cell_angle_alpha 29.09\n_cell_angle_beta 55.38\n_cell_angle_gamma 41.35\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiDyS2\n_chemical_formula_sum 'Li2 Dy2 S4'\n_cell_volume 164.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li2 1 0.0 0.0 0.0 1.0\n Li Li3 1 0.75 0.5 0.0 1.0\n Dy Dy0 1 0.25 0.5 0.0 1.0\n Dy Dy1 1 0.5 0.0 0.0 1.0\n S S4 1 0.0 0.5 0.49 1.0\n S S5 1 0.5 0.5 0.51 1.0\n S S6 1 0.25 0.0 0.49 1.0\n S S7 1 0.75 1.0 0.51 1.0\n", "composition": "Dy2Li2S4", "crystal_llm_rep": "7.7 10.2 6.8\n29 55 41\nLi\n0.00 0.00 0.00\nLi\n0.75 0.50 0.00\nDy\n0.25 0.50 0.00\nDy\n0.50 0.00 0.00\nS\n0.00 0.50 0.49\nS\n0.50 0.50 0.51\nS\n0.25 0.00 0.49\nS\n0.75 1.00 0.51", "composition_energy": 1.1600000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07537", "zmatrix": "Mg\nAl 1 2.8\nAl 2 2.6 1 103\nC 2 2.0 3 55 1 -38\nC 3 2.0 2 55 4 -180", "atoms_params": {}, "local_env": "P-3m1\nMg (1a) [Al]1[C][Al][C]([Al][C]1)[Mg][C]1[Al][C][Al][C][Al]1\nAl (2d) [Al]1[C][Al]2345C1([Al]2[C]5)[Al]3[C]4\nC (2d) [Mg]1[Al@]23[Mg][Al@]45[Al@@]62[Al@]1([C@@]346)[Mg]5", "cif_p1": "data_Mg(AlC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 5.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(AlC)2\n_chemical_formula_sum 'Mg1 Al2 C2'\n_cell_volume 57.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg2 1 0.0 0.0 0.0 1.0\n Al Al3 1 0.33 0.67 0.35 1.0\n Al Al4 1 0.67 0.33 0.65 1.0\n C C0 1 0.67 0.33 0.27 1.0\n C C1 1 0.33 0.67 0.73 1.0\n", "composition": "C2Al2Mg", "crystal_llm_rep": "3.4 3.4 5.8\n90 90 119\nMg\n0.00 0.00 0.00\nAl\n0.33 0.67 0.35\nAl\n0.67 0.33 0.65\nC\n0.67 0.33 0.27\nC\n0.33 0.67 0.73", "composition_energy": 1.331, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-07541", "zmatrix": "Cs\nCs 1 4.4\nMg 1 3.7 2 81\nH 3 2.2 1 55 2 120\nH 3 2.2 4 90 1 -45\nH 2 3.1 1 50 5 150\nH 3 2.0 5 90 4 -90", "atoms_params": {}, "local_env": "I4/mmm\nMg (1a) [H].[H].[H].[H].[MgH2]\nH (2c) [H].[MgH2].[MgH2]\nCs (2e) [H].[H].[H].[H].[H].[H].[H].[H].[CsH]\nH (2e) [MgH]", "cif_p1": "data_Cs2MgH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 8.09\n_cell_angle_alpha 105.51\n_cell_angle_beta 105.51\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs2MgH4\n_chemical_formula_sum 'Cs2 Mg1 H4'\n_cell_volume 139.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs5 1 0.64 0.64 0.29 1.0\n Cs Cs6 1 0.36 0.36 0.71 1.0\n Mg Mg4 1 0.0 0.0 0.0 1.0\n H H0 1 0.0 0.5 0.0 1.0\n H H1 1 0.5 0.0 0.0 1.0\n H H2 1 0.87 0.87 0.74 1.0\n H H3 1 0.13 0.13 0.26 1.0\n", "composition": "Cs2H4Mg", "crystal_llm_rep": "4.3 4.3 8.1\n105 105 89\nCs\n0.64 0.64 0.29\nCs\n0.36 0.36 0.71\nMg\n0.00 0.00 0.00\nH\n0.00 0.50 0.00\nH\n0.50 0.00 0.00\nH\n0.87 0.87 0.74\nH\n0.13 0.13 0.26", "composition_energy": 0.37699999999999995, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-07542", "zmatrix": "Rb\nRb 1 4.0\nAg 1 3.6 2 79\nAg 3 3.0 2 47 1 120\nO 4 2.0 3 43 2 -4\nO 4 2.0 2 53 5 143\nO 1 2.9 2 46 5 -180\nO 1 2.9 7 64 5 105", "atoms_params": {}, "local_env": "C2/c\nAg (2a) [O][Ag]([O])([O])[O]\nRb (2e) [O][Rb].[O].[O].[O].[O].[O]\nO (4f) [Ag]O[Ag]", "cif_p1": "data_RbAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.87\n_cell_length_b 5.87\n_cell_length_c 5.94\n_cell_angle_alpha 101.04\n_cell_angle_beta 101.04\n_cell_angle_gamma 106.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgO2\n_chemical_formula_sum 'Rb2 Ag2 O4'\n_cell_volume 186.59\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.65 0.35 0.25 1.0\n Rb Rb1 1 0.35 0.65 0.75 1.0\n Ag Ag2 1 0.0 0.0 0.0 1.0\n Ag Ag3 1 0.0 0.0 0.5 1.0\n O O4 1 0.15 0.25 0.33 1.0\n O O5 1 0.25 0.15 0.83 1.0\n O O6 1 0.85 0.75 0.67 1.0\n O O7 1 0.75 0.85 0.17 1.0\n", "composition": "Ag2O4Rb2", "crystal_llm_rep": "5.9 5.9 5.9\n101 101 105\nRb\n0.65 0.35 0.25\nRb\n0.35 0.65 0.75\nAg\n0.00 0.00 0.00\nAg\n0.00 0.00 0.50\nO\n0.15 0.25 0.33\nO\n0.25 0.15 0.83\nO\n0.85 0.75 0.67\nO\n0.75 0.85 0.17", "composition_energy": 0.392, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07546", "zmatrix": "Bi\nBi 1 5.6\nPb 2 4.5 1 147\nPb 1 4.5 2 147 3 -60\nSe 1 2.9 2 59 4 0\nSe 4 3.1 1 44 5 90\nSe 3 3.1 2 44 5 57\nSe 3 3.1 7 93 2 -93\nSe 2 2.9 5 48 7 -83", "atoms_params": {}, "local_env": "P-3m1\nSe (1a) [Pb][Se][Pb].[Pb].[Pb].[Pb].[Pb]\nBi (2c) [Se][Bi]([Se])[Se].[Se].[Se].[Se]\nSe (2d) [Bi][Se][Bi].[Se].[Se].[Se].[Bi]\nSe (2d) [Pb][Se][Pb].[Pb].[Bi].[Bi].[Bi]\nPb (2d) [Se][Pb]([Se])([Se])[Se].[Se].[Se]", "cif_p1": "data_Bi2Pb2Se5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 16.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2Pb2Se5\n_chemical_formula_sum 'Bi2 Pb2 Se5'\n_cell_volume 267.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.67 1.0\n Bi Bi1 1 0.0 0.0 0.33 1.0\n Pb Pb2 1 0.33 0.67 0.11 1.0\n Pb Pb3 1 0.67 0.33 0.89 1.0\n Se Se4 1 0.67 0.33 0.58 1.0\n Se Se5 1 0.33 0.67 0.78 1.0\n Se Se6 1 0.67 0.33 0.22 1.0\n Se Se7 1 0.0 0.0 0.0 1.0\n Se Se8 1 0.33 0.67 0.42 1.0\n", "composition": "Bi2Pb2Se5", "crystal_llm_rep": "4.3 4.3 16.9\n90 90 120\nBi\n0.00 0.00 0.67\nBi\n0.00 0.00 0.33\nPb\n0.33 0.67 0.11\nPb\n0.67 0.33 0.89\nSe\n0.67 0.33 0.58\nSe\n0.33 0.67 0.78\nSe\n0.67 0.33 0.22\nSe\n0.00 0.00 0.00\nSe\n0.33 0.67 0.42", "composition_energy": 3.8169999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07547", "zmatrix": "Sc\nSc 1 3.5\nSc 2 5.2 1 109\nSc 3 3.5 1 44 2 180\nSi 4 2.8 3 56 2 -93\nSi 3 2.8 2 23 4 39\nSi 2 2.8 1 56 6 80\nSi 6 2.5 1 30 4 -45\nRu 6 2.4 4 66 3 78\nRu 8 2.4 2 66 1 -78", "atoms_params": {}, "local_env": "C2/m\nSi (2i) [Sc]1234[Sc@]56[Sc]782[Si]29%101[Si]135[Sc]359[Ru]472[Sc]2%103[Sc@]68[Sc@]152\nSc (2i) [Sc]12[Ru]3456[Si@]72[Sc]2896[Si]6%104[Sc]3[Si@@]34[Sc]%11%1256[Si@@]51[Sc@]13[Ru@@]35[Si]72%11[Ru]293[Si]8%10%12[Ru@@]412\nSc (2i) [Sc]12[Sc@]34[Si]562[Sc]2789[Si@]%101[Sc]1%11%12[Si]%137%10[Ru@@]73[Si]342[Sc@@]26[Sc]5[Si@]8%11[Si]49%12[Sc]1%137[Ru@]324\nRu (2i) [Sc]12[Si]3[Sc]4[Si]562[Sc@@]21[Si@]17[Ru]8935[Sc]3521[Sc@]46[Si@@]95[Sc@@]783\nSi (2i) [Si]1234[Sc@]56[Sc@@]72[Ru]286[Si]69%104[Sc]4%113[Sc@]31[Sc]526[Ru]943[Ru]78%10%11", "cif_p1": "data_Sc2Si2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 5.45\n_cell_length_c 8.66\n_cell_angle_alpha 81.37\n_cell_angle_beta 76.35\n_cell_angle_gamma 67.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2Si2Ru\n_chemical_formula_sum 'Sc4 Si4 Ru2'\n_cell_volume 173.34\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc4 1 0.82 0.26 0.11 1.0\n Sc Sc5 1 0.0 0.67 0.32 1.0\n Sc Sc6 1 0.18 0.74 0.89 1.0\n Sc Sc7 1 1.0 0.33 0.68 1.0\n Si Si0 1 0.49 0.15 0.88 1.0\n Si Si1 1 0.36 0.71 0.56 1.0\n Si Si2 1 0.51 0.85 0.12 1.0\n Si Si3 1 0.64 0.29 0.44 1.0\n Ru Ru8 1 0.73 0.91 0.63 1.0\n Ru Ru9 1 0.27 0.09 0.37 1.0\n", "composition": "Ru2Sc4Si4", "crystal_llm_rep": "4.1 5.4 8.7\n81 76 67\nSc\n0.82 0.26 0.11\nSc\n0.00 0.67 0.32\nSc\n0.18 0.74 0.89\nSc\n1.00 0.33 0.68\nSi\n0.49 0.15 0.88\nSi\n0.36 0.71 0.56\nSi\n0.51 0.85 0.12\nSi\n0.64 0.29 0.44\nRu\n0.73 0.91 0.63\nRu\n0.27 0.09 0.37", "composition_energy": 0.7295145631067963, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07564", "zmatrix": "Mg\nMg 1 5.0\nMg 2 5.0 1 60\nMg 3 5.0 1 60 2 -71\nTe 2 3.0 4 32 3 24\nTe 4 3.0 5 94 2 83\nTe 2 3.0 5 94 3 83\nTe 3 3.0 5 94 4 83\nTe 5 2.8 8 65 6 -54\nTe 3 3.0 5 86 8 85\nTe 4 3.0 6 86 5 -85\nTe 2 3.0 5 86 7 85", "atoms_params": {}, "local_env": "Pa-3\nMg (4a) [Te][Mg][Te].[Te].[Te].[Te].[Te]\nTe (8c) [Mg][Te][Te].[Mg].[Mg]", "cif_p1": "data_MgTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 7.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTe2\n_chemical_formula_sum 'Mg4 Te8'\n_cell_volume 359.26\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.0 0.5 1.0\n Mg Mg2 1 0.5 0.5 0.0 1.0\n Mg Mg3 1 0.0 0.5 0.5 1.0\n Te Te4 1 0.39 0.39 0.39 1.0\n Te Te5 1 0.11 0.61 0.89 1.0\n Te Te6 1 0.89 0.11 0.61 1.0\n Te Te7 1 0.61 0.89 0.11 1.0\n Te Te8 1 0.61 0.61 0.61 1.0\n Te Te9 1 0.89 0.39 0.11 1.0\n Te Te10 1 0.11 0.89 0.39 1.0\n Te Te11 1 0.39 0.11 0.89 1.0\n", "composition": "Mg4Te8", "crystal_llm_rep": "7.1 7.1 7.1\n90 90 90\nMg\n0.00 0.00 0.00\nMg\n0.50 0.00 0.50\nMg\n0.50 0.50 0.00\nMg\n0.00 0.50 0.50\nTe\n0.39 0.39 0.39\nTe\n0.11 0.61 0.89\nTe\n0.89 0.11 0.61\nTe\n0.61 0.89 0.11\nTe\n0.61 0.61 0.61\nTe\n0.89 0.39 0.11\nTe\n0.11 0.89 0.39\nTe\n0.39 0.11 0.89", "composition_energy": 3.628000000000001, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-07565", "zmatrix": "Pr\nAl 1 3.4\nAl 2 2.7 1 66\nAl 3 2.7 1 66 2 -142\nNi 2 2.5 3 58 1 70\nNi 3 2.5 4 58 1 70", "atoms_params": {}, "local_env": "P6/mmm\nPr (1a) [Ni]1234[Al]567[Al]891[Pr]1%10%116[Al]6%127[Ni]7%135[Al]5%143[Al]3%152[Ni]2%168[Pr]8%1747[Ni]47%18[Al]%19%20%10[Al]912[Ni]18%19[Al]2%15%16[Pr]8953[Al]3%13%14[Ni]6%17([Al]%11%124%20)[Al]783[Al]%18129\nNi (2c) [Ni]123[Pr]4567[Al]89%102[Pr]2%11%121[Al]1%1334[Al]34%146[Ni]65[Al]5%1578[Al]789%12[Ni]92[Al]%1113([Ni]%10%13457)[Pr]%146%1589\nAl (3g) [Al]1234[Pr]567[Pr]891[Ni]1%103[Al]3%11%122[Ni]245[Pr]453[Ni]3%137[Al]7%1468[Ni]69([Pr]1%114[Al]5%13%146)[Al]%10%12237", "cif_p1": "data_PrAl3Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.37\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrAl3Ni2\n_chemical_formula_sum 'Pr1 Al3 Ni2'\n_cell_volume 100.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr5 1 0.0 0.0 0.0 1.0\n Al Al0 1 0.5 0.0 0.5 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.0 0.5 0.5 1.0\n Ni Ni3 1 0.67 0.33 0.0 1.0\n Ni Ni4 1 0.33 0.67 0.0 1.0\n", "composition": "Al3Ni2Pr", "crystal_llm_rep": "5.4 5.4 4.0\n90 90 120\nPr\n0.00 0.00 0.00\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.50\nAl\n0.00 0.50 0.50\nNi\n0.67 0.33 0.00\nNi\n0.33 0.67 0.00", "composition_energy": 1.5549999999999997, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-07570", "zmatrix": "Cd\nCd 1 3.6\nO 2 2.2 1 36\nO 1 2.2 2 71 3 -180", "atoms_params": {}, "local_env": "P6_3mc\nO (2b) [Cd]O[Cd].[Cd].[Cd]\nCd (2b) [O][Cd]([O])([O])[O]", "cif_p1": "data_CdO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 5.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdO\n_chemical_formula_sum 'Cd2 O2'\n_cell_volume 68.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd2 1 0.67 0.33 0.5 1.0\n Cd Cd3 1 0.33 0.67 1.0 1.0\n O O0 1 0.67 0.33 0.89 1.0\n O O1 1 0.33 0.67 0.39 1.0\n", "composition": "Cd2O2", "crystal_llm_rep": "3.7 3.7 5.8\n90 90 120\nCd\n0.67 0.33 0.50\nCd\n0.33 0.67 1.00\nO\n0.67 0.33 0.89\nO\n0.33 0.67 0.39", "composition_energy": 0.5760000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07582", "zmatrix": "Ca\nCa 1 4.1\nCa 1 4.1 2 105\nC 1 3.2 2 51 3 -51\nC 3 3.3 1 71 4 -179\nC 3 3.3 1 51 4 91\nO 5 1.3 3 142 1 54\nO 5 1.3 7 120 3 -42\nO 5 1.3 7 120 8 -180\nO 4 1.3 2 140 1 180\nO 6 1.3 3 39 1 0\nO 3 2.4 10 44 11 -108\nO 4 1.3 10 120 2 -48\nO 4 1.3 13 120 10 -180\nO 1 2.4 11 86 7 41", "atoms_params": {}, "local_env": "C2\nCa (1a) [O][Ca][O].[O].[O].[O].[O]\nO (1b) [C]=O\nC (1b) [O]C(=O)[O]\nO (2c) [C]=O\nO (2c) [C]=O\nO (2c) [C]=O\nO (2c) [C]=O\nC (2c) [O]C(=O)[O]\nCa (2c) [O][Ca][O].[O].[O].[O].[O]", "cif_p1": "data_CaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.04\n_cell_length_c 8.74\n_cell_angle_alpha 90.65\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca3 C3 O9'\n_cell_volume 191.63\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.68 0.33 0.33 1.0\n Ca Ca1 1 0.02 0.0 0.0 1.0\n Ca Ca2 1 0.35 0.67 0.67 1.0\n C C3 1 0.35 0.66 0.17 1.0\n C C4 1 0.69 0.34 0.83 1.0\n C C5 1 0.01 0.0 0.5 1.0\n O O6 1 0.95 0.34 0.83 1.0\n O O7 1 0.69 0.6 0.83 1.0\n O O8 1 0.43 0.08 0.83 1.0\n O O9 1 0.35 0.92 0.17 1.0\n O O10 1 0.27 0.26 0.5 1.0\n O O11 1 0.01 0.74 0.5 1.0\n O O12 1 0.09 0.4 0.17 1.0\n O O13 1 0.61 0.66 0.17 1.0\n O O14 1 0.75 0.0 0.5 1.0\n", "composition": "C3Ca3O9", "crystal_llm_rep": "5.0 5.0 8.7\n90 90 119\nCa\n0.68 0.33 0.33\nCa\n0.02 0.00 0.00\nCa\n0.35 0.67 0.67\nC\n0.35 0.66 0.17\nC\n0.69 0.34 0.83\nC\n0.01 0.00 0.50\nO\n0.95 0.34 0.83\nO\n0.69 0.60 0.83\nO\n0.43 0.08 0.83\nO\n0.35 0.92 0.17\nO\n0.27 0.26 0.50\nO\n0.01 0.74 0.50\nO\n0.09 0.40 0.17\nO\n0.61 0.66 0.17\nO\n0.75 0.00 0.50", "composition_energy": 1.5690000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07591", "zmatrix": "Sr\nSr 1 4.0\nSr 1 3.9 2 74\nSr 2 3.9 1 74 3 180\nSi 3 3.3 2 43 1 -75\nSi 4 3.3 1 43 2 75\nSi 1 3.3 3 55 6 83\nSi 2 3.3 4 55 5 -83", "atoms_params": {}, "local_env": "Pnma\nSr (4c) [Sr]1[Si]2[Sr][Si@]34[Sr][Si@]52[Sr][Si@]2([Si@]63[Sr][Si@]1([Sr][Si]5[Sr]2)[Sr]6)[Sr]4\nSi (4c) [Sr][Si]1([Sr])([Sr])([Sr])[Si]2[Sr][Si]1[Sr]2.[Sr]", "cif_p1": "data_SrSi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 6.14\n_cell_length_c 8.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSi\n_chemical_formula_sum 'Sr4 Si4'\n_cell_volume 221.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.25 0.39 0.68 1.0\n Sr Sr5 1 0.75 0.61 0.32 1.0\n Sr Sr6 1 0.75 0.89 0.82 1.0\n Sr Sr7 1 0.25 0.11 0.18 1.0\n Si Si0 1 0.25 0.89 0.53 1.0\n Si Si1 1 0.75 0.11 0.47 1.0\n Si Si2 1 0.75 0.39 0.97 1.0\n Si Si3 1 0.25 0.61 0.03 1.0\n", "composition": "Si4Sr4", "crystal_llm_rep": "4.1 6.1 8.9\n90 90 90\nSr\n0.25 0.39 0.68\nSr\n0.75 0.61 0.32\nSr\n0.75 0.89 0.82\nSr\n0.25 0.11 0.18\nSi\n0.25 0.89 0.53\nSi\n0.75 0.11 0.47\nSi\n0.75 0.39 0.97\nSi\n0.25 0.61 0.03", "composition_energy": 1.481514563106796, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07599", "zmatrix": "Hg", "atoms_params": {}, "local_env": "I4/mmm\nHg (1a) [Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]", "cif_p1": "data_Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 74.04\n_cell_angle_beta 58.38\n_cell_angle_gamma 58.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg\n_chemical_formula_sum Hg1\n_cell_volume 30.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n", "composition": "Hg", "crystal_llm_rep": "3.6 3.4 3.4\n74 58 58\nHg\n0.00 0.00 0.00", "composition_energy": 0.385, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07601", "zmatrix": "Cs\nCd 1 4.6\nCl 2 2.7 1 55\nCl 2 2.7 3 90 1 45\nCl 2 2.7 4 90 1 45", "atoms_params": {}, "local_env": "Pm-3m\nCs (1a) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCd (1b) Cl[Cd](Cl)(Cl)(Cl)(Cl)Cl\nCl (3c) Cl[Cd].[Cd]", "cif_p1": "data_CsCdCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCdCl3\n_chemical_formula_sum 'Cs1 Cd1 Cl3'\n_cell_volume 151.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Cl Cl2 1 0.0 0.5 0.5 1.0\n Cl Cl3 1 0.5 0.5 0.0 1.0\n Cl Cl4 1 0.5 0.0 0.5 1.0\n", "composition": "CdCl3Cs", "crystal_llm_rep": "5.3 5.3 5.3\n90 90 90\nCs\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nCl\n0.00 0.50 0.50\nCl\n0.50 0.50 0.00\nCl\n0.50 0.00 0.50", "composition_energy": 0.954, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-07604", "zmatrix": "Nb\nNb 1 12.2\nNb 2 4.5 1 0\nNb 1 4.5 3 180 2 0\nNb 1 3.1 3 36 4 0\nNb 2 3.1 3 144 5 -60\nNb 3 3.1 5 31 1 91\nNb 4 3.1 1 144 5 0\nAl 2 2.9 3 39 7 0\nAl 4 2.9 1 39 8 0\nC 1 2.2 5 47 10 89\nC 2 2.2 6 47 9 -89\nC 3 2.2 7 47 9 89\nC 8 2.3 4 90 10 180\nC 4 2.2 8 47 14 91\nC 7 2.3 5 44 11 -90", "atoms_params": {}, "local_env": "P6_3/mmc\nC (2a) [Nb]1[Nb]2[Nb]1C12[Nb]2[Nb]1[Nb]2\nAl (2c) [Al]1[Nb]234[Al][Nb]561[Al]1784[Nb]492[Nb]231[Al][Nb]57([Nb]68([Al]4)[Al]9)[Al]2\nNb (4e) [C][Nb]([Al])([Al])([Al])([C])[C]\nNb (4f) [C][Nb]([C])([C])([C])([C])[C]\nC (4f) [Nb]C12[Nb][Nb]3[Nb]2[Nb]3[Nb]1", "cif_p1": "data_Nb4AlC3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 24.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb4AlC3\n_chemical_formula_sum 'Nb8 Al2 C6'\n_cell_volume 210.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb8 1 0.0 0.0 0.34 1.0\n Nb Nb9 1 0.0 0.0 0.84 1.0\n Nb Nb10 1 0.0 0.0 0.66 1.0\n Nb Nb11 1 0.0 0.0 0.16 1.0\n Nb Nb12 1 0.33 0.67 0.44 1.0\n Nb Nb13 1 0.67 0.33 0.94 1.0\n Nb Nb14 1 0.67 0.33 0.56 1.0\n Nb Nb15 1 0.33 0.67 0.06 1.0\n Al Al6 1 0.67 0.33 0.75 1.0\n Al Al7 1 0.33 0.67 0.25 1.0\n C C0 1 0.67 0.33 0.39 1.0\n C C1 1 0.33 0.67 0.89 1.0\n C C2 1 0.33 0.67 0.61 1.0\n C C3 1 0.0 0.0 0.0 1.0\n C C4 1 0.67 0.33 0.11 1.0\n C C5 1 0.0 0.0 0.5 1.0\n", "composition": "C6Al2Nb8", "crystal_llm_rep": "3.2 3.2 24.4\n90 90 120\nNb\n0.00 0.00 0.34\nNb\n0.00 0.00 0.84\nNb\n0.00 0.00 0.66\nNb\n0.00 0.00 0.16\nNb\n0.33 0.67 0.44\nNb\n0.67 0.33 0.94\nNb\n0.67 0.33 0.56\nNb\n0.33 0.67 0.06\nAl\n0.67 0.33 0.75\nAl\n0.33 0.67 0.25\nC\n0.67 0.33 0.39\nC\n0.33 0.67 0.89\nC\n0.33 0.67 0.61\nC\n0.00 0.00 0.00\nC\n0.67 0.33 0.11\nC\n0.00 0.00 0.50", "composition_energy": 2.112, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07613", "zmatrix": "V\nV 1 3.3\nV 1 2.5 2 54\nV 2 3.3 3 95 1 180\nIr 4 2.6 2 54 3 132\nIr 4 2.6 2 54 5 96\nIr 2 2.6 3 61 4 -44\nIr 2 2.6 3 61 4 44", "atoms_params": {}, "local_env": "Cmcm\nV (2c) [Ir]12[Ir]3[Ir]456[Ir]782[V]29%104[Ir]4%111[Ir]132[V]24[Ir]79%11[V]58[Ir]6%1012\nV (2c) [V]12345[Ir]6789[Ir]%10%11%121[V]1%136[V]6%14%153[Ir]34([V]4%16%172[Ir]56([Ir@@]81%14)[Ir@@]9%16[V]7%104[Ir@]%123%17)[Ir@]%11%13%15\nIr (4g) [Ir]12345[V]6789[V]%10%11%124[V]4%13%141[V]156([Ir@]57[V]67%153[V]3%162([Ir@@]%131[V@@]5%15%16)[Ir@@]%12%14[V@]73[Ir@@]8%106)[Ir@]9%114", "cif_p1": "data_VIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 5.26\n_cell_length_c 5.26\n_cell_angle_alpha 84.11\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VIr\n_chemical_formula_sum 'V4 Ir4'\n_cell_volume 111.65\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.03 0.03 1.0\n V V1 1 0.0 0.45 0.45 1.0\n V V2 1 0.5 0.21 0.21 1.0\n V V3 1 0.5 0.79 0.79 1.0\n Ir Ir4 1 0.0 0.96 0.52 1.0\n Ir Ir5 1 0.0 0.52 0.96 1.0\n Ir Ir6 1 0.5 0.28 0.71 1.0\n Ir Ir7 1 0.5 0.71 0.28 1.0\n", "composition": "Ir4V4", "crystal_llm_rep": "4.1 5.3 5.3\n84 90 90\nV\n0.00 0.03 0.03\nV\n0.00 0.45 0.45\nV\n0.50 0.21 0.21\nV\n0.50 0.79 0.79\nIr\n0.00 0.96 0.52\nIr\n0.00 0.52 0.96\nIr\n0.50 0.28 0.71\nIr\n0.50 0.71 0.28", "composition_energy": 0.35600000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07616", "zmatrix": "V\nRh 1 2.7\nRh 1 2.7 2 60\nRh 1 2.7 2 60 3 71", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [Rh]1234[Rh]567[Rh]891[V]1%1045[Rh]45%11[Rh@@]%122[Rh@]23[Rh@@]37[Rh@]76[Rh@]8([Rh@@]94%12)[Rh]%10%117[Rh]1523\nRh (3c) [Rh@]123[V@]45[Rh@]62[Rh]278[Rh@@]91[V]1%103[Rh]3%115[Rh@@]54[V]467[Rh]68%10%11[Rh]713[V@]29[Rh]5467", "cif_p1": "data_VRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRh3\n_chemical_formula_sum 'V1 Rh3'\n_cell_volume 55.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.0 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n", "composition": "Rh3V", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nV\n0.00 0.00 0.00\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", "composition_energy": 0.175, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07626", "zmatrix": "Sn\nSn 1 5.2\nP 2 2.7 1 60\nP 2 2.7 3 98 1 -49\nP 2 2.7 3 98 4 99\nP 1 2.7 5 50 4 -64\nP 1 2.7 3 50 5 -64\nP 1 2.7 3 50 4 64", "atoms_params": {}, "local_env": "R-3m\nSn (2c) [P][Sn]([P])[P].[P].[P].[P]\nP (6h) [P]P([Sn])[P].[Sn]", "cif_p1": "data_SnP3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 5.61\n_cell_length_c 5.61\n_cell_angle_alpha 83.85\n_cell_angle_beta 83.85\n_cell_angle_gamma 83.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnP3\n_chemical_formula_sum 'Sn2 P6'\n_cell_volume 173.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.74 0.74 0.74 1.0\n Sn Sn1 1 0.26 0.26 0.26 1.0\n P P2 1 0.75 0.2 0.2 1.0\n P P3 1 0.2 0.2 0.75 1.0\n P P4 1 0.2 0.75 0.2 1.0\n P P5 1 0.25 0.8 0.8 1.0\n P P6 1 0.8 0.8 0.25 1.0\n P P7 1 0.8 0.25 0.8 1.0\n", "composition": "P6Sn2", "crystal_llm_rep": "5.6 5.6 5.6\n83 83 83\nSn\n0.74 0.74 0.74\nSn\n0.26 0.26 0.26\nP\n0.75 0.20 0.20\nP\n0.20 0.20 0.75\nP\n0.20 0.75 0.20\nP\n0.25 0.80 0.80\nP\n0.80 0.80 0.25\nP\n0.80 0.25 0.80", "composition_energy": 2.9640000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07646", "zmatrix": "Li\nLi 1 3.6\nLi 1 2.9 2 140\nLi 3 2.9 1 94 2 -85\nLi 3 2.9 1 79 4 94\nLi 2 3.6 5 45 1 -180\nLi 4 2.9 3 86 5 90\nLi 4 2.9 5 44 7 -77\nLi 8 2.9 5 85 6 40\nLi 5 2.9 6 51 9 56\nLi 7 3.6 8 90 4 174\nLi 9 2.9 11 22 8 -170\nMn 8 3.1 5 79 6 -46\nMn 5 3.1 12 51 8 116\nS 3 2.4 1 56 5 134\nS 3 2.4 4 54 7 -51\nS 13 2.4 3 3 4 0\nS 14 2.4 3 34 5 87\nS 13 2.4 9 34 8 -87\nS 9 2.4 10 54 6 51\nS 14 2.4 9 3 10 0\nS 9 2.4 12 56 19 -92", "atoms_params": {}, "local_env": "P4_2/nmc\nMn (2b) [S][Mn]([S])([S])[S]\nLi (4d) [Li][S]([Li])[Li].[Li][S]([Li])[Li].[Li][S].[S]\nLi (8f) [Li]S[Mn]S[Li].[Li]S[Li].[Li][S]\nS (8g) [Li]S([Mn])([Li])([Li])([Li])[Li].[Li]", "cif_p1": "data_Li6MnS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.05\n_cell_length_b 8.05\n_cell_length_c 5.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li6MnS4\n_chemical_formula_sum 'Li12 Mn2 S8'\n_cell_volume 375.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.02 0.52 0.75 1.0\n Li Li1 1 0.02 0.98 0.75 1.0\n Li Li2 1 0.25 0.25 0.71 1.0\n Li Li3 1 0.25 0.25 0.21 1.0\n Li Li4 1 0.48 0.52 0.75 1.0\n Li Li5 1 0.48 0.98 0.75 1.0\n Li Li6 1 0.52 0.02 0.25 1.0\n Li Li7 1 0.52 0.48 0.25 1.0\n Li Li8 1 0.75 0.75 0.29 1.0\n Li Li9 1 0.75 0.75 0.79 1.0\n Li Li10 1 0.98 0.02 0.25 1.0\n Li Li11 1 0.98 0.48 0.25 1.0\n Mn Mn12 1 0.25 0.75 0.25 1.0\n Mn Mn13 1 0.75 0.25 0.75 1.0\n S S14 1 0.01 0.25 0.97 1.0\n S S15 1 0.25 0.01 0.47 1.0\n S S16 1 0.25 0.49 0.47 1.0\n S S17 1 0.49 0.25 0.97 1.0\n S S18 1 0.51 0.75 0.03 1.0\n S S19 1 0.75 0.99 0.53 1.0\n S S20 1 0.75 0.51 0.53 1.0\n S S21 1 0.99 0.75 0.03 1.0\n", "composition": "Li12Mn2S8", "crystal_llm_rep": "8.0 8.0 5.8\n89 90 89\nLi\n0.02 0.52 0.75\nLi\n0.02 0.98 0.75\nLi\n0.25 0.25 0.71\nLi\n0.25 0.25 0.21\nLi\n0.48 0.52 0.75\nLi\n0.48 0.98 0.75\nLi\n0.52 0.02 0.25\nLi\n0.52 0.48 0.25\nLi\n0.75 0.75 0.29\nLi\n0.75 0.75 0.79\nLi\n0.98 0.02 0.25\nLi\n0.98 0.48 0.25\nMn\n0.25 0.75 0.25\nMn\n0.75 0.25 0.75\nS\n0.01 0.25 0.97\nS\n0.25 0.01 0.47\nS\n0.25 0.49 0.47\nS\n0.49 0.25 0.97\nS\n0.51 0.75 0.03\nS\n0.75 0.99 0.53\nS\n0.75 0.51 0.53\nS\n0.99 0.75 0.03", "composition_energy": 2.5180000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07648", "zmatrix": "Tm\nTm 1 4.6\nMg 2 3.2 1 46\nMg 2 3.2 3 63 1 125\nMg 2 3.2 1 46 4 -46\nMg 3 3.2 1 60 2 -57\nMg 1 3.2 6 63 3 -179\nMg 5 3.2 1 60 2 57", "atoms_params": {}, "local_env": "P6_3/mmc\nTm (2d) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Tm]\nMg (6h) [Tm]1[Mg][Tm][Mg]1.[Tm][Mg][Mg][Mg][Mg][Mg][Mg][Mg][Tm]", "cif_p1": "data_TmMg3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.63\n_cell_length_b 6.63\n_cell_length_c 5.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmMg3\n_chemical_formula_sum 'Tm2 Mg6'\n_cell_volume 196.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.67 0.33 0.25 1.0\n Tm Tm1 1 0.33 0.67 0.75 1.0\n Mg Mg2 1 0.16 0.33 0.25 1.0\n Mg Mg3 1 0.16 0.84 0.25 1.0\n Mg Mg4 1 0.67 0.84 0.25 1.0\n Mg Mg5 1 0.33 0.16 0.75 1.0\n Mg Mg6 1 0.84 0.16 0.75 1.0\n Mg Mg7 1 0.84 0.67 0.75 1.0\n", "composition": "Mg6Tm2", "crystal_llm_rep": "6.6 6.6 5.2\n90 90 120\nTm\n0.67 0.33 0.25\nTm\n0.33 0.67 0.75\nMg\n0.16 0.33 0.25\nMg\n0.16 0.84 0.25\nMg\n0.67 0.84 0.25\nMg\n0.33 0.16 0.75\nMg\n0.84 0.16 0.75\nMg\n0.84 0.67 0.75", "composition_energy": 0.6779999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07663", "zmatrix": "Li\nLi 1 2.8\nLi 2 2.7 1 59\nPd 1 2.7 2 59 3 -107", "atoms_params": {}, "local_env": "I4/mmm\nPd (1a) [Li][Pd]([Li])[Li].[Li][Li].[Li][Li].[Li][Li].[Li].[Li].[Li]\nLi (1b) [Li][Pd]([Li])[Li].[Li][Pd][Li].[Li][Pd][Li].[Li][Li].[Pd]\nLi (2d) [Li][Pd][Li].[Li][Li].[Li][Li].[Li][Pd].[Li].[Li].[Pd].[Pd]", "cif_p1": "data_Li3Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 4.71\n_cell_angle_alpha 130.28\n_cell_angle_beta 130.28\n_cell_angle_gamma 72.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Pd\n_chemical_formula_sum 'Li3 Pd1'\n_cell_volume 59.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.25 0.5 1.0\n Li Li1 1 0.25 0.75 0.5 1.0\n Li Li2 1 0.5 0.5 0.0 1.0\n Pd Pd3 1 0.0 0.0 0.0 1.0\n", "composition": "Li3Pd", "crystal_llm_rep": "4.7 4.7 4.7\n130 130 72\nLi\n0.75 0.25 0.50\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nPd\n0.00 0.00 0.00", "composition_energy": 0.12300000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07665", "zmatrix": "Li\nLi 1 12.9\nY 2 6.7 1 29\nY 2 3.9 3 30 1 91\nS 1 4.7 3 35 4 36\nS 3 2.7 5 55 4 90\nS 2 2.7 4 45 3 -57\nS 3 2.7 4 45 6 89", "atoms_params": {}, "local_env": "I4_1/amd\nY (2a) [S][Y]([S])([S])([S])([S])[S]\nLi (2b) [Li][S].[S].[S].[S].[S].[S]\nS (4e) [Li][S]([Y])([Y])([Y])[Li].[Li]", "cif_p1": "data_LiYS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.71\n_cell_length_b 10.26\n_cell_length_c 6.77\n_cell_angle_alpha 29.09\n_cell_angle_beta 55.3\n_cell_angle_gamma 41.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYS2\n_chemical_formula_sum 'Li2 Y2 S4'\n_cell_volume 165.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 1.0 1.0 1.0\n Li Li1 1 0.25 0.5 0.0 1.0\n Y Y6 1 1.0 0.0 1.0 1.0\n Y Y7 1 0.75 0.5 0.0 1.0\n S S2 1 0.25 1.0 0.51 1.0\n S S3 1 1.0 0.5 0.51 1.0\n S S4 1 0.75 0.0 0.49 1.0\n S S5 1 0.5 0.5 0.49 1.0\n", "composition": "Li2S4Y2", "crystal_llm_rep": "7.7 10.3 6.8\n29 55 41\nLi\n0.50 1.00 1.00\nLi\n0.25 0.50 0.00\nY\n1.00 0.00 1.00\nY\n0.75 0.50 0.00\nS\n0.25 1.00 0.51\nS\n1.00 0.50 0.51\nS\n0.75 0.00 0.49\nS\n0.50 0.50 0.49", "composition_energy": 1.29, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07668", "zmatrix": "Tm\nTm 1 5.4\nCo 2 3.0 1 36\nCo 1 3.0 2 36 3 180\nSi 3 2.2 2 68 4 -180\nSi 4 2.2 1 68 3 180\nSi 4 2.3 3 38 1 -89\nSi 3 2.3 4 38 7 -180", "atoms_params": {}, "local_env": "Cmcm\nSi (2c) [Si]1[Co]234[Si][Co]567[Si]84[Co]1([Si][Co]8([Tm]2)([Tm]3)[Si]7)([Tm]5)[Tm]6\nTm (2c) [Si]1[Co]2[Si][Co]3[Si][Co]4[Si][Co]1[Si]1[Tm@@]5([Si]2[Si][Si]35)[Si]4[Si]1\nSi (2c) [Si][Si]1([Tm])([Tm])([Tm])[Si][Tm][Co]1\nCo (2c) [Tm][Si]123[Tm@]45[Tm]673[Tm@]31[Si][Co]2([Si]4)([Si]56)[Si]73", "cif_p1": "data_TmCoSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.96\n_cell_length_c 8.33\n_cell_angle_alpha 103.75\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmCoSi2\n_chemical_formula_sum 'Tm2 Co2 Si4'\n_cell_volume 127.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.25 0.39 0.79 1.0\n Tm Tm1 1 0.75 0.61 0.21 1.0\n Co Co2 1 0.25 0.18 0.36 1.0\n Co Co3 1 0.75 0.82 0.64 1.0\n Si Si4 1 0.25 0.04 0.08 1.0\n Si Si5 1 0.75 0.96 0.92 1.0\n Si Si6 1 0.25 0.75 0.5 1.0\n Si Si7 1 0.75 0.25 0.5 1.0\n", "composition": "Co2Si4Tm2", "crystal_llm_rep": "4.0 4.0 8.3\n103 90 90\nTm\n0.25 0.39 0.79\nTm\n0.75 0.61 0.21\nCo\n0.25 0.18 0.36\nCo\n0.75 0.82 0.64\nSi\n0.25 0.04 0.08\nSi\n0.75 0.96 0.92\nSi\n0.25 0.75 0.50\nSi\n0.75 0.25 0.50", "composition_energy": 0.5815145631067962, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07669", "zmatrix": "Ca\nCa 1 5.1\nCl 1 3.0 2 35\nCl 2 3.0 1 35 3 -180\nF 2 2.4 4 71 3 142\nF 2 2.4 5 71 4 -76", "atoms_params": {}, "local_env": "P4/nmm\nF (2a) F[Ca]F.F[Ca]Cl.F[Ca].F[Ca].[Cl].[Cl].[Cl]\nCl (2c) F[Ca]F.Cl[Ca]Cl.F[Ca].F[Ca].[Cl].[Cl].[Cl].[Ca]\nCa (2c) F[Ca]F.[F].[F].[Cl].[Cl].[Cl].[Cl].[Cl]", "cif_p1": "data_CaClF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 6.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaClF\n_chemical_formula_sum 'Ca2 Cl2 F2'\n_cell_volume 106.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca4 1 0.75 0.75 0.81 1.0\n Ca Ca5 1 0.25 0.25 0.19 1.0\n Cl Cl2 1 0.25 0.25 0.64 1.0\n Cl Cl3 1 0.75 0.75 0.36 1.0\n F F0 1 0.25 0.75 0.0 1.0\n F F1 1 0.75 0.25 0.0 1.0\n", "composition": "Ca2Cl2F2", "crystal_llm_rep": "3.9 3.9 6.9\n90 90 90\nCa\n0.75 0.75 0.81\nCa\n0.25 0.25 0.19\nCl\n0.25 0.25 0.64\nCl\n0.75 0.75 0.36\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", "composition_energy": 1.03, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07676", "zmatrix": "Zn\nGa 1 3.8\nGa 2 3.7 1 61\nS 2 2.3 3 88 1 -87\nS 3 2.3 2 37 4 131\nS 3 2.3 4 55 5 -149\nS 5 3.5 2 92 3 -93", "atoms_params": {}, "local_env": "I-42m\nZn (1b) [S][Zn]([S])([S])[S]\nGa (2d) [S][Ga]([S])[S].[S]\nS (4i) [Zn][S]([Ga])[Ga]", "cif_p1": "data_Zn(GaS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 6.58\n_cell_angle_alpha 113.46\n_cell_angle_beta 113.46\n_cell_angle_gamma 90.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn(GaS2)2\n_chemical_formula_sum 'Zn1 Ga2 S4'\n_cell_volume 149.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn6 1 1.0 1.0 1.0 1.0\n Ga Ga0 1 0.25 0.75 0.5 1.0\n Ga Ga1 1 0.75 0.25 0.5 1.0\n S S2 1 0.14 0.61 0.76 1.0\n S S3 1 0.38 0.38 0.24 1.0\n S S4 1 0.61 0.14 0.76 1.0\n S S5 1 0.86 0.86 0.25 1.0\n", "composition": "Ga2S4Zn", "crystal_llm_rep": "5.2 5.2 6.6\n113 113 90\nZn\n1.00 1.00 1.00\nGa\n0.25 0.75 0.50\nGa\n0.75 0.25 0.50\nS\n0.14 0.61 0.76\nS\n0.38 0.38 0.24\nS\n0.61 0.14 0.76\nS\n0.86 0.86 0.25", "composition_energy": 2.05, "geometry_energy": 0.7142857142857143}, {"mbid": "mb-log-gvrh-07685", "zmatrix": "B\nB 1 3.9\nMo 2 2.3 1 38\nMo 1 2.3 2 38 3 180", "atoms_params": {}, "local_env": "Cmcm\nMo (2c) B12B3[Mo]4562B1[Mo@@]12[Mo@@]73[B@]31[Mo@@]17B6B4B5[Mo@@]231\nB (2c) [Mo]1234[B@]56[Mo]782[B@]21[Mo]19%103[Mo]345([B@@]621)[Mo@@]17[Mo@@]89[Mo@]%1031", "cif_p1": "data_BMo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1\n_cell_length_b 3.16\n_cell_length_c 4.55\n_cell_angle_alpha 110.34\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMo\n_chemical_formula_sum 'B2 Mo2'\n_cell_volume 41.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75 0.44 0.88 1.0\n B B1 1 0.25 0.56 0.12 1.0\n Mo Mo2 1 0.75 0.14 0.29 1.0\n Mo Mo3 1 0.25 0.86 0.71 1.0\n", "composition": "B2Mo2", "crystal_llm_rep": "3.1 3.2 4.6\n110 90 90\nB\n0.75 0.44 0.88\nB\n0.25 0.56 0.12\nMo\n0.75 0.14 0.29\nMo\n0.25 0.86 0.71", "composition_energy": 0.472, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07689", "zmatrix": "Re\nRe 1 2.8\nRe 2 2.8 1 60\nRe 2 2.7 1 90 3 126\nRe 1 2.7 4 46 2 -180\nRe 5 2.8 4 60 1 126\nRu 3 2.7 1 59 2 -70\nRu 4 2.7 5 59 6 70", "atoms_params": {}, "local_env": "P6_3/mmc\nRu (2d) [Re]1234[Re]567[Re]891[Ru]1%1045[Re]45%11[Re@@]%122[Re@@]34[Re@]27[Re@]36[Re@]48[Re@]9%12[Re]154[Re]%10%1123\nRe (6h) [Re@@]123[Re@]45[Ru@]61[Re]178[Ru@]95[Re]5%10%11[Ru@@]24[Re]245[Ru@]53[Re]361[Re]125[Re]79%10[Re]8%11431", "cif_p1": "data_Re3Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.55\n_cell_length_b 5.55\n_cell_length_c 4.43\n_cell_angle_alpha 90.01\n_cell_angle_beta 89.99\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3Ru\n_chemical_formula_sum 'Re6 Ru2'\n_cell_volume 118.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.16 0.33 0.25 1.0\n Re Re1 1 0.67 0.84 0.25 1.0\n Re Re2 1 0.16 0.84 0.25 1.0\n Re Re3 1 0.84 0.67 0.75 1.0\n Re Re4 1 0.33 0.16 0.75 1.0\n Re Re5 1 0.84 0.16 0.75 1.0\n Ru Ru6 1 0.33 0.67 0.75 1.0\n Ru Ru7 1 0.67 0.33 0.25 1.0\n", "composition": "Re6Ru2", "crystal_llm_rep": "5.6 5.6 4.4\n90 89 120\nRe\n0.16 0.33 0.25\nRe\n0.67 0.84 0.25\nRe\n0.16 0.84 0.25\nRe\n0.84 0.67 0.75\nRe\n0.33 0.16 0.75\nRe\n0.84 0.16 0.75\nRu\n0.33 0.67 0.75\nRu\n0.67 0.33 0.25", "composition_energy": 0.508, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07703", "zmatrix": "Zr\nPt 1 2.9\nPt 2 2.9 1 60\nPt 2 2.9 1 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nZr (1a) [Pt@@]123[Pt@]45[Pt@]63[Pt]378[Pt@]92[Pt@]21[Pt@@]14[Pt]4%105[Pt]567[Zr]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt@@]123[Pt@]45[Zr@]63[Pt]378[Zr@@]92[Pt@@]21[Pt@]15[Zr]5%104[Pt]467[Pt]6785[Zr]521[Pt]396[Pt]%10475", "cif_p1": "data_ZrPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPt3\n_chemical_formula_sum 'Zr1 Pt3'\n_cell_volume 66.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", "composition": "Pt3Zr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50", "composition_energy": 0.30900000000000005, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07704", "zmatrix": "Al\nAl 1 5.6\nAl 2 4.5 1 102\nP 3 3.1 2 70 1 28\nP 1 4.5 2 66 4 180\nP 1 3.1 2 28 4 90\nO 2 1.8 3 48 6 112\nO 5 1.5 1 52 6 -127\nO 6 1.5 2 93 5 -63\nO 4 1.5 3 18 7 21\nO 6 1.5 9 108 1 -104\nO 1 1.8 8 70 6 112\nO 4 1.5 10 111 11 -20\nO 12 2.5 8 52 1 165\nO 6 1.5 1 18 9 -58\nO 3 1.8 7 41 10 -139\nO 6 1.5 2 18 15 76\nO 5 1.5 8 111 9 -20", "atoms_params": {}, "local_env": "P3_221\nAl (3a) [O][Al]([O])([O])[O]\nP (3b) [O]P(=O)([O])[O]\nO (6c) [Al]O[P]\nO (6c) [Al]O[P]", "cif_p1": "data_AlPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 11.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlPO4\n_chemical_formula_sum 'Al3 P3 O12'\n_cell_volume 247.06\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al12 1 0.47 0.0 0.67 1.0\n Al Al13 1 0.0 0.47 0.33 1.0\n Al Al14 1 0.53 0.53 0.0 1.0\n P P15 1 0.47 0.0 0.17 1.0\n P P16 1 0.0 0.47 0.83 1.0\n P P17 1 0.53 0.53 0.5 1.0\n O O0 1 0.17 0.75 0.22 1.0\n O O1 1 0.25 0.42 0.89 1.0\n O O2 1 0.58 0.83 0.56 1.0\n O O3 1 0.42 0.25 0.11 1.0\n O O4 1 0.83 0.58 0.44 1.0\n O O5 1 0.75 0.17 0.78 1.0\n O O6 1 0.72 0.14 0.26 1.0\n O O7 1 0.86 0.58 0.93 1.0\n O O8 1 0.42 0.28 0.6 1.0\n O O9 1 0.58 0.86 0.07 1.0\n O O10 1 0.28 0.42 0.4 1.0\n O O11 1 0.14 0.72 0.74 1.0\n", "composition": "Al3O12P3", "crystal_llm_rep": "5.1 5.1 11.2\n90 90 119\nAl\n0.47 0.00 0.67\nAl\n0.00 0.47 0.33\nAl\n0.53 0.53 0.00\nP\n0.47 0.00 0.17\nP\n0.00 0.47 0.83\nP\n0.53 0.53 0.50\nO\n0.17 0.75 0.22\nO\n0.25 0.42 0.89\nO\n0.58 0.83 0.56\nO\n0.42 0.25 0.11\nO\n0.83 0.58 0.44\nO\n0.75 0.17 0.78\nO\n0.72 0.14 0.26\nO\n0.86 0.58 0.93\nO\n0.42 0.28 0.60\nO\n0.58 0.86 0.07\nO\n0.28 0.42 0.40\nO\n0.14 0.72 0.74", "composition_energy": 3.150000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07721", "zmatrix": "Rb\nCu 1 4.5\nBr 2 2.6 1 54\nBr 2 2.6 3 89 1 -45\nBr 2 2.6 3 90 1 45", "atoms_params": {}, "local_env": "C2\nRb (1a) Br[Rb].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBr (1a) [Cu]Br.[Cu]\nCu (1b) Br[Cu](Br)(Br)(Br)(Br)Br\nBr (2c) [Cu]Br.[Cu]", "cif_p1": "data_RbCuBr3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 5.19\n_cell_length_c 5.19\n_cell_angle_alpha 90.07\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCuBr3\n_chemical_formula_sum 'Rb1 Cu1 Br3'\n_cell_volume 139.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.99 0.99 0.99 1.0\n Cu Cu1 1 0.49 0.49 0.49 1.0\n Br Br2 1 0.5 0.49 0.99 1.0\n Br Br3 1 0.49 0.99 0.49 1.0\n Br Br4 1 0.99 0.49 0.49 1.0\n", "composition": "Br3CuRb", "crystal_llm_rep": "5.2 5.2 5.2\n90 90 90\nRb\n0.99 0.99 0.99\nCu\n0.49 0.49 0.49\nBr\n0.50 0.49 0.99\nBr\n0.49 0.99 0.49\nBr\n0.99 0.49 0.49", "composition_energy": 0.7979999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-07722", "zmatrix": "Li\nLi 1 4.8\nSn 2 5.1 1 99\nSn 2 3.0 3 38 1 47\nSn 2 3.0 4 116 3 30\nSn 1 3.0 2 37 4 152\nSn 1 3.0 2 37 6 123\nSn 2 3.0 5 64 6 -62\nSn 3 3.6 5 39 2 -155\nSn 5 3.3 9 62 7 -50\nSn 7 3.3 10 62 3 -45\nSn 2 3.0 4 64 6 62\nSn 2 3.0 9 38 4 78\nSn 2 3.0 13 64 8 -62\nPd 4 2.8 7 51 5 -35\nPd 6 2.8 12 51 14 -35\nPd 7 2.8 1 59 11 30\nPd 6 2.8 1 59 12 -93", "atoms_params": {}, "local_env": "P4/mbm\nLi (2b) [Li][Pd]123[Sn]=[Sn][Pd@]([Sn]=[Sn]1)([Sn]=[Sn]2)[Sn]=[Sn]3\nPd (4e) [Sn][Pd]([Sn][Pd]([Sn])([Sn])([Sn])([Sn])[Li])([Sn])[Sn]\nSn (4g) [Sn]1[Sn][Pd]2345[Sn][Pd]6781[Sn][Pd]19%108[Sn]6[Sn]4[Pd]5([Sn@@]271)([Sn]3)([Sn]%10)[Sn][Sn]9.[Sn]\nSn (8k) [Li][Pd]123([Sn])[Sn][Sn][Pd]([Sn]2)([Sn]3)([Sn][Sn]1)([Li])[Sn].[Sn].[Sn]", "cif_p1": "data_Li(Sn3Pd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.72\n_cell_length_b 6.72\n_cell_length_c 8.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(Sn3Pd)2\n_chemical_formula_sum 'Li2 Sn12 Pd4'\n_cell_volume 400.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.5 1.0\n Li Li1 1 0.5 0.5 0.5 1.0\n Sn Sn2 1 0.84 0.34 0.0 1.0\n Sn Sn3 1 0.66 0.16 0.32 1.0\n Sn Sn4 1 0.34 0.84 0.32 1.0\n Sn Sn5 1 0.16 0.34 0.68 1.0\n Sn Sn6 1 0.16 0.34 0.32 1.0\n Sn Sn7 1 0.34 0.84 0.68 1.0\n Sn Sn8 1 0.66 0.84 0.0 1.0\n Sn Sn9 1 0.16 0.66 0.0 1.0\n Sn Sn10 1 0.34 0.16 0.0 1.0\n Sn Sn11 1 0.66 0.16 0.68 1.0\n Sn Sn12 1 0.84 0.66 0.32 1.0\n Sn Sn13 1 0.84 0.66 0.68 1.0\n Pd Pd14 1 0.5 0.5 0.18 1.0\n Pd Pd15 1 0.5 0.5 0.82 1.0\n Pd Pd16 1 0.0 0.0 0.18 1.0\n Pd Pd17 1 0.0 0.0 0.82 1.0\n", "composition": "Li2Pd4Sn12", "crystal_llm_rep": "6.7 6.7 8.9\n90 90 90\nLi\n0.00 0.00 0.50\nLi\n0.50 0.50 0.50\nSn\n0.84 0.34 0.00\nSn\n0.66 0.16 0.32\nSn\n0.34 0.84 0.32\nSn\n0.16 0.34 0.68\nSn\n0.16 0.34 0.32\nSn\n0.34 0.84 0.68\nSn\n0.66 0.84 0.00\nSn\n0.16 0.66 0.00\nSn\n0.34 0.16 0.00\nSn\n0.66 0.16 0.68\nSn\n0.84 0.66 0.32\nSn\n0.84 0.66 0.68\nPd\n0.50 0.50 0.18\nPd\n0.50 0.50 0.82\nPd\n0.00 0.00 0.18\nPd\n0.00 0.00 0.82", "composition_energy": 7.046000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07730", "zmatrix": "Ti\nTi 1 3.5\nV 1 3.2 2 95\nTe 1 2.7 3 54 2 34\nTe 2 2.7 1 52 4 -180\nTe 1 3.0 5 87 3 119\nTe 2 3.0 4 87 5 -171", "atoms_params": {}, "local_env": "C2/m\nV (1a) [Te][V]([Te])([Te])([Te])([Te])[Te]\nTi (2i) [Te][Ti]([Te])([Te])([Te])([Te])[Te]\nTe (2i) [Ti][Ti]1([Ti])[Te][V]1.[Te]\nTe (2i) [Ti][V][Te][V][Ti].[Ti]", "cif_p1": "data_Ti2VTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 6.94\n_cell_length_c 7.45\n_cell_angle_alpha 116.77\n_cell_angle_beta 104.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2VTe4\n_chemical_formula_sum 'Ti2 V1 Te4'\n_cell_volume 170.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.25 0.3 0.5 1.0\n Ti Ti1 1 0.75 0.7 0.5 1.0\n V V2 1 0.0 0.0 0.0 1.0\n Te Te3 1 0.11 0.45 0.21 1.0\n Te Te4 1 0.89 0.55 0.79 1.0\n Te Te5 1 0.37 0.03 0.73 1.0\n Te Te6 1 0.63 0.97 0.27 1.0\n", "composition": "Te4Ti2V", "crystal_llm_rep": "3.9 6.9 7.5\n116 104 90\nTi\n0.25 0.30 0.50\nTi\n0.75 0.70 0.50\nV\n0.00 0.00 0.00\nTe\n0.11 0.45 0.21\nTe\n0.89 0.55 0.79\nTe\n0.37 0.03 0.73\nTe\n0.63 0.97 0.27", "composition_energy": 1.6420000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07731", "zmatrix": "Y\nY 1 3.6\nO 1 2.3 2 37\nO 1 2.3 2 37 3 180\nF 2 2.5 4 70 3 117\nF 2 2.5 5 66 3 57", "atoms_params": {}, "local_env": "P4/nmm\nF (2a) F[Y]O[Y](F)F.F[Y]O[Y]F\nO (2b) F[Y]1O[Y]2O[Y]O[Y@@](O1)(O2)F\nY (2c) [O][Y](F)(F)([O])([O])[O].[F].[F]", "cif_p1": "data_YOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YOF\n_chemical_formula_sum 'Y2 O2 F2'\n_cell_volume 82.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.25 0.25 0.71 1.0\n Y Y5 1 0.75 0.75 0.29 1.0\n O O0 1 0.75 0.25 0.5 1.0\n O O1 1 0.25 0.75 0.5 1.0\n F F2 1 0.25 0.75 0.0 1.0\n F F3 1 0.75 0.25 0.0 1.0\n", "composition": "F2O2Y2", "crystal_llm_rep": "3.9 3.9 5.5\n90 90 90\nY\n0.25 0.25 0.71\nY\n0.75 0.75 0.29\nO\n0.75 0.25 0.50\nO\n0.25 0.75 0.50\nF\n0.25 0.75 0.00\nF\n0.75 0.25 0.00", "composition_energy": 0.364, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07747", "zmatrix": "Ba\nBa 1 5.0\nBa 2 4.7 1 135\nZr 2 4.1 3 60 1 0\nZr 1 4.1 2 75 4 180\nS 4 2.6 3 54 2 180\nS 4 2.5 1 0 2 0\nS 5 2.5 2 0 1 0\nS 4 2.5 2 54 6 -61\nS 4 2.5 2 54 6 61\nS 5 2.5 1 54 8 119\nS 5 2.5 1 54 11 122", "atoms_params": {}, "local_env": "I4/mmm\nBa (1a) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S]\nS (1b) [Zr]S([Ba])([Ba])([Ba])([Ba])[Zr]\nBa (2e) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S]\nZr (2e) [S][Zr]([S])([S])([S])([S])[S]\nS (2e) [Zr]S[Ba]\nS (4g) [Zr]S([Ba])([Ba])[Zr]", "cif_p1": "data_Ba3Zr2S7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 13.41\n_cell_angle_alpha 100.84\n_cell_angle_beta 100.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3Zr2S7\n_chemical_formula_sum 'Ba3 Zr2 S7'\n_cell_volume 328.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba9 1 0.82 0.82 0.64 1.0\n Ba Ba10 1 0.18 0.18 0.36 1.0\n Ba Ba11 1 0.0 0.0 0.0 1.0\n Zr Zr7 1 0.6 0.6 0.2 1.0\n Zr Zr8 1 0.4 0.4 0.8 1.0\n S S0 1 0.5 0.5 0.0 1.0\n S S1 1 0.7 0.7 0.4 1.0\n S S2 1 0.3 0.3 0.6 1.0\n S S3 1 0.6 0.1 0.19 1.0\n S S4 1 0.1 0.6 0.19 1.0\n S S5 1 0.9 0.4 0.81 1.0\n S S6 1 0.4 0.9 0.81 1.0\n", "composition": "Ba3S7Zr2", "crystal_llm_rep": "5.0 5.0 13.4\n100 100 89\nBa\n0.82 0.82 0.64\nBa\n0.18 0.18 0.36\nBa\n0.00 0.00 0.00\nZr\n0.60 0.60 0.20\nZr\n0.40 0.40 0.80\nS\n0.50 0.50 0.00\nS\n0.70 0.70 0.40\nS\n0.30 0.30 0.60\nS\n0.60 0.10 0.19\nS\n0.10 0.60 0.19\nS\n0.90 0.40 0.81\nS\n0.40 0.90 0.81", "composition_energy": 3.148, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07758", "zmatrix": "Ba\nHo 1 3.9\nHo 2 3.6 1 59\nNi 3 3.0 1 61 2 98\nO 4 1.9 3 51 1 63\nO 2 2.2 1 50 4 -122\nO 3 2.2 5 138 4 90\nO 3 2.2 2 41 7 -57\nO 4 2.2 2 2 3 52", "atoms_params": {}, "local_env": "Immm\nO (1a) O1[Ni]2[Ho][Ni]1[Ho]2\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nBa (1d) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nHo (2i) [O][Ho]([O])([O])([O])([O])[O].[O]\nO (4l) [Ho]O[Ni]123[Ba][Ho]3[Ho]2[Ba]1", "cif_p1": "data_BaHo2NiO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 5.79\n_cell_length_c 6.66\n_cell_angle_alpha 115.75\n_cell_angle_beta 106.53\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHo2NiO5\n_chemical_formula_sum 'Ba1 Ho2 Ni1 O5'\n_cell_volume 124.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.5 0.5 0.0 1.0\n Ho Ho7 1 0.3 0.8 0.59 1.0\n Ho Ho8 1 0.7 0.2 0.41 1.0\n Ni Ni5 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.0 1.0\n O O1 1 0.15 0.91 0.3 1.0\n O O2 1 0.85 0.09 0.7 1.0\n O O3 1 0.85 0.61 0.7 1.0\n O O4 1 0.15 0.39 0.3 1.0\n", "composition": "BaHo2NiO5", "crystal_llm_rep": "3.8 5.8 6.7\n115 106 90\nBa\n0.50 0.50 0.00\nHo\n0.30 0.80 0.59\nHo\n0.70 0.20 0.41\nNi\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.15 0.91 0.30\nO\n0.85 0.09 0.70\nO\n0.85 0.61 0.70\nO\n0.15 0.39 0.30", "composition_energy": 0.6930000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07765", "zmatrix": "Zn\nZn 1 2.7\nZn 1 2.7 2 60\nZn 2 2.7 1 90 3 126\nZn 4 2.7 1 45 2 -180\nZn 4 2.7 5 60 2 -126\nCu 3 2.7 2 60 1 70\nCu 6 2.7 5 60 4 -70", "atoms_params": {}, "local_env": "P6_3/mmc\nCu (2d) [Zn]1234[Zn]567[Zn]891[Cu]1%1045[Zn]45%11[Zn@@]%122[Zn@@]34[Zn@]27[Zn@]36[Zn@]48[Zn@]9%12[Zn]154[Zn]%10%1123\nZn (6h) [Cu@@]123[Zn@@]45[Zn@@]61[Zn@@]17[Zn@]85[Zn]59%10[Zn]%1134[Zn]34%125[Zn]5%132[Cu]613[Zn]%12%13([Cu]9%1145)[Cu@]78%10", "cif_p1": "data_Zn3Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 5.42\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3Cu\n_chemical_formula_sum 'Zn6 Cu2'\n_cell_volume 109.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.17 0.34 0.25 1.0\n Zn Zn1 1 0.66 0.83 0.25 1.0\n Zn Zn2 1 0.17 0.83 0.25 1.0\n Zn Zn3 1 0.83 0.66 0.75 1.0\n Zn Zn4 1 0.34 0.17 0.75 1.0\n Zn Zn5 1 0.83 0.17 0.75 1.0\n Cu Cu6 1 0.33 0.67 0.75 1.0\n Cu Cu7 1 0.67 0.33 0.25 1.0\n", "composition": "Cu2Zn6", "crystal_llm_rep": "5.4 5.4 4.3\n90 90 119\nZn\n0.17 0.34 0.25\nZn\n0.66 0.83 0.25\nZn\n0.17 0.83 0.25\nZn\n0.83 0.66 0.75\nZn\n0.34 0.17 0.75\nZn\n0.83 0.17 0.75\nCu\n0.33 0.67 0.75\nCu\n0.67 0.33 0.25", "composition_energy": 0.754, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07767", "zmatrix": "Zr\nCu 1 7.1\nF 1 2.0 2 125\nF 1 2.0 3 90 2 45\nF 1 2.0 3 90 4 90\nF 1 2.0 4 90 5 -90\nF 1 2.0 6 90 4 90\nF 1 2.0 5 90 3 -90", "atoms_params": {}, "local_env": "R-3\nCu (1a) F[Cu](F)(F)(F)(F)F\nZr (1b) F[Zr](F)(F)(F)(F)F\nF (6f) F[Cu].[Zr]", "cif_p1": "data_ZrCuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.73\n_cell_length_b 5.73\n_cell_length_c 5.73\n_cell_angle_alpha 59.01\n_cell_angle_beta 59.01\n_cell_angle_gamma 59.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCuF6\n_chemical_formula_sum 'Zr1 Cu1 F6'\n_cell_volume 130.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n F F2 1 0.81 0.7 0.25 1.0\n F F3 1 0.75 0.19 0.3 1.0\n F F4 1 0.7 0.25 0.81 1.0\n F F5 1 0.19 0.3 0.75 1.0\n F F6 1 0.3 0.75 0.19 1.0\n F F7 1 0.25 0.81 0.7 1.0\n", "composition": "CuF6Zr", "crystal_llm_rep": "5.7 5.7 5.7\n59 59 59\nZr\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nF\n0.81 0.70 0.25\nF\n0.75 0.19 0.30\nF\n0.70 0.25 0.81\nF\n0.19 0.30 0.75\nF\n0.30 0.75 0.19\nF\n0.25 0.81 0.70", "composition_energy": 0.374, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-07771", "zmatrix": "Ti\nTi 1 2.8\nTi 1 2.8 2 60\nZn 1 2.8 2 60 3 71", "atoms_params": {}, "local_env": "Pm-3m\nZn (1a) [Ti@@]123[Ti@]45[Ti@]63[Ti]378[Ti@]92[Ti@]21[Ti@@]14[Ti]4%105[Ti]567[Zn]6784[Ti]421[Ti]396[Ti]%10574\nTi (3c) [Zn]1234[Ti@@]56[Ti]783[Ti]39%104[Ti]4%112[Ti@]21[Zn@]15[Ti@]56[Ti]689[Zn]734[Ti@]3%11[Ti@]21[Zn]%10563", "cif_p1": "data_Ti3Zn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Zn\n_chemical_formula_sum 'Ti3 Zn1'\n_cell_volume 64.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.5 0.5 1.0\n Ti Ti1 1 0.5 0.0 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Zn Zn3 1 0.0 0.0 0.0 1.0\n", "composition": "Ti3Zn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.00 0.50 0.50\nTi\n0.50 0.00 0.50\nTi\n0.50 0.50 0.00\nZn\n0.00 0.00 0.00", "composition_energy": 0.175, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07789", "zmatrix": "K\nK 1 3.5\nAl 1 5.6 2 129\nAl 3 3.5 1 51 2 0\nTe 4 2.7 2 34 1 109\nTe 4 2.7 3 49 5 -90\nTe 3 2.7 4 49 1 -45\nTe 3 2.7 7 116 6 123", "atoms_params": {}, "local_env": "I4/mcm\nK (2a) [K][K].[K][Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nAl (2b) [Te][Al]([Te])([Te])[Te]\nTe (4h) [Al][Te][Al].[K][K].[K][K]", "cif_p1": "data_KAlTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.02\n_cell_length_b 7.12\n_cell_length_c 7.12\n_cell_angle_alpha 75.92\n_cell_angle_beta 60.45\n_cell_angle_gamma 60.45\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAlTe2\n_chemical_formula_sum 'K2 Al2 Te4'\n_cell_volume 268.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.0 0.0 1.0\n K K3 1 0.25 0.0 0.0 1.0\n Al Al0 1 0.75 0.5 0.5 1.0\n Al Al1 1 0.25 0.5 0.5 1.0\n Te Te4 1 0.16 0.5 0.17 1.0\n Te Te5 1 0.34 0.83 0.5 1.0\n Te Te6 1 0.66 0.17 0.5 1.0\n Te Te7 1 0.84 0.5 0.83 1.0\n", "composition": "Al2K2Te4", "crystal_llm_rep": "7.0 7.1 7.1\n75 60 60\nK\n0.75 0.00 0.00\nK\n0.25 0.00 0.00\nAl\n0.75 0.50 0.50\nAl\n0.25 0.50 0.50\nTe\n0.16 0.50 0.17\nTe\n0.34 0.83 0.50\nTe\n0.66 0.17 0.50\nTe\n0.84 0.50 0.83", "composition_energy": 2.6720000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07790", "zmatrix": "Fe\nFe 1 2.7\nPd 1 2.7 2 60\nPd 1 2.7 2 60 3 -71", "atoms_params": {}, "local_env": "P4/mmm\nFe (2a) [Fe@]123[Pd@@]45[Pd]673[Fe@]38[Pd@@]91[Pd]1%102[Fe@@]24[Pd]4%115[Fe]5%1261[Pd]139[Pd]%1025[Fe@]%111[Pd]784%12\nPd (2d) [Fe]1234[Fe]567[Pd@@]83[Fe]39%10[Pd@@]%112[Fe@@]21[Fe@@]16[Pd@]67[Fe]78%10[Pd]8453[Fe]39%11[Pd@]21[Fe]6783", "cif_p1": "data_FePd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePd\n_chemical_formula_sum 'Fe2 Pd2'\n_cell_volume 55.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.5 0.5 1.0\n Pd Pd2 1 0.5 0.0 0.5 1.0\n Pd Pd3 1 0.5 0.5 0.0 1.0\n", "composition": "Fe2Pd2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.00 0.00 0.00\nFe\n0.00 0.50 0.50\nPd\n0.50 0.00 0.50\nPd\n0.50 0.50 0.00", "composition_energy": 0.122, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07791", "zmatrix": "Ti\nTi 1 3.0\nTi 2 3.0 1 60\nTl 1 3.0 2 60 3 -71\nC 1 2.1 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [Tl]12[Ti]345[Ti]671[Ti@]15[Ti@@]58[Ti@]94[Ti]423[Ti@]26[Ti@@]37[Ti@@]18[Ti@@]13[Ti@@]42[Ti@@]591\nC (1b) [C@@]123[Ti]456[Ti]781[Ti]124[Ti@@]26[Ti]357[Ti@@]812\nTi (3c) [C][Ti][C]", "cif_p1": "data_Ti3TlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3TlC\n_chemical_formula_sum 'Ti3 Tl1 C1'\n_cell_volume 77.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.0 0.5 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Ti Ti3 1 0.5 0.0 0.5 1.0\n Tl Tl4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", "composition": "CTi3Tl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTi\n0.00 0.50 0.50\nTi\n0.50 0.50 0.00\nTi\n0.50 0.00 0.50\nTl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", "composition_energy": 0.8360000000000001, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-07799", "zmatrix": "Zr\nCo 1 2.9\nCo 2 2.4 1 65\nCo 2 2.4 1 65 3 -146\nB 3 2.1 2 54 1 79\nB 2 2.1 4 54 1 79", "atoms_params": {}, "local_env": "P6/mmm\nZr (1a) [Co]1234[Co]567[B]83[Co]39%10[B]%112[Co]2%121[Zr]1%1345[Co]456[B]67[Co]789[Co]896[B]65[Co]5%134[Co]421[B]1%12[Co]23%11[Co]3%111[B]54[Co]96%11[Zr]%107823.[Zr]\nB (2c) [Co@]123[Zr@@]45[Co]673[Co]382[Zr@]21[Co@@]14[Co]495[Co]21([B]634)[Zr]789\nCo (3g) [Zr][B@]12[Co]3[Co@]41[Co]152([B@]34[Zr])[Co@]23[B@@]1([Co]3[B@@]52[Zr])[Zr]", "cif_p1": "data_ZrCo3B2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 3.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCo3B2\n_chemical_formula_sum 'Zr1 Co3 B2'\n_cell_volume 62.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr5 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.5 0.5 0.5 1.0\n Co Co3 1 0.5 0.0 0.5 1.0\n Co Co4 1 0.0 0.5 0.5 1.0\n B B0 1 0.67 0.33 0.0 1.0\n B B1 1 0.33 0.67 0.0 1.0\n", "composition": "B2Co3Zr", "crystal_llm_rep": "4.9 4.9 3.0\n90 90 119\nZr\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50\nB\n0.67 0.33 0.00\nB\n0.33 0.67 0.00", "composition_energy": 0.471, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-07801", "zmatrix": "Al\nAl 1 9.4\nAl 1 2.8 2 33\nAl 2 2.8 3 45 1 0\nFe 3 2.6 4 43 2 -13\nFe 4 2.6 5 70 3 0\nFe 5 2.5 2 56 4 180\nFe 6 2.5 1 56 3 180\nFe 2 2.6 4 56 5 32\nFe 1 2.6 3 56 6 -32\nSi 6 2.3 5 33 9 48\nSi 5 2.3 6 33 10 -48\nSi 7 2.4 9 55 2 -46\nSi 8 2.4 10 55 1 46\nSi 7 2.6 5 61 12 47\nSi 6 2.6 8 61 11 47\nSi 9 2.3 15 27 5 131\nSi 10 2.3 16 27 6 -131", "atoms_params": {}, "local_env": "Cmcm\nSi (2c) [Al]12[Al]3[Fe]452[Si]2678[Fe@]91[Fe@]32[Si]169[Fe@@]27[Al]5[Al]4[Fe@@]812\nSi (2c) [Si]1[Fe@]23[Fe]456[Fe]783[Si]392[Fe]2%101[Si]1473[Fe]32([Fe]9%101[Si]8)[Al]5[Al]63\nFe (2c) [Si][Fe]123([Si])[Si]4[Al]5[Si]672[Al@@]3([Si]1[Al]57)[Al]46\nFe (4f) [Al]12[Al]3[Si]4[Fe]5678[Si]3[Si@@]37[Fe]79%105[Si]1[Si@@]9([Si]27)[Fe@]83[Si@@]46%10\nSi (4f) [Si]1[Fe@]23[Al][Fe@]45[Si]6783[Fe@]1([Al]4)[Si]7[Fe@]58[Si]26\nAl (4f) [Si]1[Fe]234[Si]5[Al@]63[Fe]371[Al]1894[Si]2[Fe]([Si]71)[Al]9[Fe@]58[Si]63", "cif_p1": "data_Al2Fe3Si4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 6.37\n_cell_length_c 10.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2Fe3Si4\n_chemical_formula_sum 'Al4 Fe6 Si8'\n_cell_volume 224.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.06 0.12 0.89 1.0\n Al Al1 1 0.94 0.88 0.11 1.0\n Al Al2 1 0.06 0.12 0.61 1.0\n Al Al3 1 0.94 0.88 0.39 1.0\n Fe Fe4 1 0.15 0.3 0.37 1.0\n Fe Fe5 1 0.85 0.7 0.63 1.0\n Fe Fe6 1 0.15 0.3 0.13 1.0\n Fe Fe7 1 0.85 0.7 0.87 1.0\n Fe Fe8 1 0.35 0.7 0.25 1.0\n Fe Fe9 1 0.65 0.3 0.75 1.0\n Si Si10 1 0.32 0.64 0.49 1.0\n Si Si11 1 0.68 0.36 0.51 1.0\n Si Si12 1 0.32 0.64 0.01 1.0\n Si Si13 1 0.68 0.36 0.99 1.0\n Si Si14 1 0.55 0.09 0.25 1.0\n Si Si15 1 0.45 0.91 0.75 1.0\n Si Si16 1 0.74 0.48 0.25 1.0\n Si Si17 1 0.26 0.52 0.75 1.0\n", "composition": "Al4Fe6Si8", "crystal_llm_rep": "3.6 6.4 10.1\n90 90 106\nAl\n0.06 0.12 0.89\nAl\n0.94 0.88 0.11\nAl\n0.06 0.12 0.61\nAl\n0.94 0.88 0.39\nFe\n0.15 0.30 0.37\nFe\n0.85 0.70 0.63\nFe\n0.15 0.30 0.13\nFe\n0.85 0.70 0.87\nFe\n0.35 0.70 0.25\nFe\n0.65 0.30 0.75\nSi\n0.32 0.64 0.49\nSi\n0.68 0.36 0.51\nSi\n0.32 0.64 0.01\nSi\n0.68 0.36 0.99\nSi\n0.55 0.09 0.25\nSi\n0.45 0.91 0.75\nSi\n0.74 0.48 0.25\nSi\n0.26 0.52 0.75", "composition_energy": 3.1810291262135917, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07807", "zmatrix": "K\nK 1 4.9\nPr 1 4.5 2 90\nPr 2 4.5 3 48 1 180\nTe 4 3.3 2 54 3 -67\nTe 4 3.3 3 42 2 -28\nTe 6 2.8 4 108 3 -112\nTe 3 3.3 4 42 5 -100\nTe 8 2.8 5 71 3 -114\nTe 5 2.8 3 39 1 59\nTe 4 3.3 8 70 6 -84\nTe 11 2.8 3 39 8 120", "atoms_params": {}, "local_env": "P4/nbm\nK (2a) [K][Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nPr (2b) [Te][Pr]([Te])([Te])([Te])([Te])[Te].[Te].[Te]\nTe (8m) [K][Te][Pr][Te][Te][Pr]([Te][Te])[Te][K]", "cif_p1": "data_KPrTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 9.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPrTe4\n_chemical_formula_sum 'K2 Pr2 Te8'\n_cell_volume 438.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.75 0.75 0.0 1.0\n K K1 1 0.25 0.25 0.0 1.0\n Pr Pr10 1 0.75 0.75 0.5 1.0\n Pr Pr11 1 0.25 0.25 0.5 1.0\n Te Te2 1 0.61 0.11 0.28 1.0\n Te Te3 1 0.39 0.61 0.28 1.0\n Te Te4 1 0.11 0.89 0.28 1.0\n Te Te5 1 0.61 0.39 0.72 1.0\n Te Te6 1 0.89 0.11 0.72 1.0\n Te Te7 1 0.89 0.39 0.28 1.0\n Te Te8 1 0.11 0.61 0.72 1.0\n Te Te9 1 0.39 0.89 0.72 1.0\n", "composition": "K2Pr2Te8", "crystal_llm_rep": "7.0 7.0 9.0\n90 90 90\nK\n0.75 0.75 0.00\nK\n0.25 0.25 0.00\nPr\n0.75 0.75 0.50\nPr\n0.25 0.25 0.50\nTe\n0.61 0.11 0.28\nTe\n0.39 0.61 0.28\nTe\n0.11 0.89 0.28\nTe\n0.61 0.39 0.72\nTe\n0.89 0.11 0.72\nTe\n0.89 0.39 0.28\nTe\n0.11 0.61 0.72\nTe\n0.39 0.89 0.72", "composition_energy": 3.2740000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07816", "zmatrix": "Nd\nSn 1 3.4\nSn 1 3.4 2 60\nSn 2 3.4 3 60 1 71", "atoms_params": {}, "local_env": "Pm-3m\nNd (1a) [Sn][Nd]([Sn])([Sn])([Sn])([Sn])[Sn].[Sn].[Sn].[Sn].[Sn].[Sn].[Sn]\nSn (3c) [Sn]1[Nd]234[Sn][Nd]561[Sn]14[Nd]4([Sn]2)([Sn]3)[Sn][Nd]1([Sn]5)([Sn]6)[Sn]4", "cif_p1": "data_NdSn3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdSn3\n_chemical_formula_sum 'Nd1 Sn3'\n_cell_volume 109.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd3 1 0.0 0.0 0.0 1.0\n Sn Sn0 1 0.5 0.0 0.5 1.0\n Sn Sn1 1 0.0 0.5 0.5 1.0\n Sn Sn2 1 0.5 0.5 0.0 1.0\n", "composition": "NdSn3", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nNd\n0.00 0.00 0.00\nSn\n0.50 0.00 0.50\nSn\n0.00 0.50 0.50\nSn\n0.50 0.50 0.00", "composition_energy": 1.7109999999999999, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07819", "zmatrix": "Zr\nCu 1 3.9\nF 2 4.6 1 94\nF 2 2.2 3 27 1 101\nF 1 2.1 2 98 4 88\nF 1 2.0 5 89 4 71\nF 2 2.0 1 13 6 -43\nF 4 2.9 3 61 6 25", "atoms_params": {}, "local_env": "P-1\nCu (1a) F[Cu](F)(F)(F)(F)F\nZr (1e) F[Zr](F)(F)(F)(F)F\nF (2i) F[Cu].[Zr]\nF (2i) F[Cu].[Zr]\nF (2i) F[Zr].[Cu]", "cif_p1": "data_ZrCuF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.59\n_cell_length_c 5.59\n_cell_angle_alpha 90.52\n_cell_angle_beta 118.69\n_cell_angle_gamma 119.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCuF6\n_chemical_formula_sum 'Zr1 Cu1 F6'\n_cell_volume 129.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n F F2 1 0.99 0.2 0.71 1.0\n F F3 1 0.52 0.23 0.22 1.0\n F F4 1 0.01 0.8 0.29 1.0\n F F5 1 0.48 0.77 0.78 1.0\n F F6 1 0.08 0.32 0.25 1.0\n F F7 1 0.92 0.68 0.75 1.0\n", "composition": "CuF6Zr", "crystal_llm_rep": "5.8 5.6 5.6\n90 118 119\nZr\n0.00 0.50 0.50\nCu\n0.00 0.00 0.00\nF\n0.99 0.20 0.71\nF\n0.52 0.23 0.22\nF\n0.01 0.80 0.29\nF\n0.48 0.77 0.78\nF\n0.08 0.32 0.25\nF\n0.92 0.68 0.75", "composition_energy": 0.374, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07821", "zmatrix": "Co\nCo 1 4.0\nSb 2 3.9 1 58\nSb 2 2.5 1 68 3 174\nS 2 2.3 3 60 4 -175\nS 1 2.3 2 30 3 -43", "atoms_params": {}, "local_env": "Pmn2_1\nS (2a) [Co]S([Sb])([Co])[Co]\nSb (2a) [Co][Sb]([Co])[Co].[S]\nCo (2a) [S][Co]([Sb])([Sb])([Sb])([S])[S]", "cif_p1": "data_CoSbS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 4.85\n_cell_length_c 5.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSbS\n_chemical_formula_sum 'Co2 Sb2 S2'\n_cell_volume 103.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co2 1 0.0 0.28 1.0 1.0\n Co Co3 1 0.5 0.72 0.5 1.0\n Sb Sb4 1 0.0 0.04 0.37 1.0\n Sb Sb5 1 0.5 0.96 0.87 1.0\n S S0 1 0.5 0.54 0.14 1.0\n S S1 1 0.0 0.46 0.64 1.0\n", "composition": "Co2S2Sb2", "crystal_llm_rep": "3.6 4.9 5.8\n90 90 90\nCo\n0.00 0.28 1.00\nCo\n0.50 0.72 0.50\nSb\n0.00 0.04 0.37\nSb\n0.50 0.96 0.87\nS\n0.50 0.54 0.14\nS\n0.00 0.46 0.64", "composition_energy": 1.4740000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07842", "zmatrix": "Mn\nMn 1 5.8\nMn 2 2.8 1 91\nMn 1 3.0 3 63 2 -180\nMn 2 5.0 3 73 1 -134\nMn 3 3.0 4 59 2 -126\nCo 6 3.2 3 62 4 -38\nCo 5 3.2 3 45 2 -73\nCo 2 3.4 3 65 6 34\nCo 5 3.4 6 32 3 92\nO 7 2.0 9 73 4 -80\nO 6 1.9 8 26 9 92\nO 8 2.0 12 98 9 -48\nO 11 2.8 9 66 1 -57\nO 9 2.0 3 32 6 36\nO 10 2.0 5 31 8 34\nO 5 2.0 8 41 16 163\nO 9 2.0 2 32 13 -73\nO 4 1.9 7 27 11 -157\nO 3 1.9 2 42 8 14\nO 9 2.0 1 30 4 -34\nO 6 2.0 10 29 3 -34\nO 3 2.0 7 47 22 -81\nO 8 2.3 17 74 16 -78\nO 3 1.9 2 42 20 -173\nO 16 2.8 24 65 12 70", "atoms_params": {}, "local_env": "Pmn2_1\nO (2a) [Mn]O[Co].[Mn][Mn]\nO (2a) [Mn]O[Mn].[Co]\nO (2a) [Mn]O[Mn].[Co]\nO (2a) [Mn]O[Mn].[Mn].[Co]\nCo (2a) [O][Co]([O])([O])([O])([O])[O]\nCo (2a) [O][Co]([O])([O])[O]\nMn (2a) [O][Mn]([O])([O])([O])([O])[O]\nO (4b) [Mn]O[Co].[Mn].[Co]\nO (4b) [Mn]O[Mn].[Co]\nMn (4b) [O][Mn]([O])([O])([O])([O])[O]", "cif_p1": "data_Mn3(CoO4)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.87\n_cell_length_c 9.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3(CoO4)2\n_chemical_formula_sum 'Mn6 Co4 O16'\n_cell_volume 277.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.16 0.76 1.0 1.0\n Mn Mn1 1 0.84 0.74 0.5 1.0\n Mn Mn2 1 0.84 0.26 0.5 1.0\n Mn Mn3 1 0.16 0.24 1.0 1.0\n Mn Mn4 1 0.67 0.5 0.0 1.0\n Mn Mn5 1 0.33 0.0 0.5 1.0\n Co Co6 1 0.67 0.0 0.79 1.0\n Co Co7 1 0.33 0.5 0.29 1.0\n Co Co8 1 0.34 0.5 0.68 1.0\n Co Co9 1 0.66 0.0 0.18 1.0\n O O10 1 0.84 0.26 0.9 1.0\n O O11 1 0.16 0.24 0.4 1.0\n O O12 1 0.16 0.76 0.4 1.0\n O O13 1 0.84 0.74 0.9 1.0\n O O14 1 0.52 0.22 0.62 1.0\n O O15 1 0.48 0.28 0.12 1.0\n O O16 1 0.48 0.72 0.12 1.0\n O O17 1 0.52 0.78 0.62 1.0\n O O18 1 0.32 0.0 0.89 1.0\n O O19 1 0.68 0.5 0.39 1.0\n O O20 1 0.34 0.5 0.89 1.0\n O O21 1 0.66 0.0 0.39 1.0\n O O22 1 1.0 0.0 0.61 1.0\n O O23 1 0.0 0.5 0.11 1.0\n O O24 1 0.97 0.5 0.61 1.0\n O O25 1 0.03 0.0 0.11 1.0\n", "composition": "Co4Mn6O16", "crystal_llm_rep": "5.0 5.9 9.4\n90 90 90\nMn\n0.16 0.76 1.00\nMn\n0.84 0.74 0.50\nMn\n0.84 0.26 0.50\nMn\n0.16 0.24 1.00\nMn\n0.67 0.50 0.00\nMn\n0.33 0.00 0.50\nCo\n0.67 0.00 0.79\nCo\n0.33 0.50 0.29\nCo\n0.34 0.50 0.68\nCo\n0.66 0.00 0.18\nO\n0.84 0.26 0.90\nO\n0.16 0.24 0.40\nO\n0.16 0.76 0.40\nO\n0.84 0.74 0.90\nO\n0.52 0.22 0.62\nO\n0.48 0.28 0.12\nO\n0.48 0.72 0.12\nO\n0.52 0.78 0.62\nO\n0.32 0.00 0.89\nO\n0.68 0.50 0.39\nO\n0.34 0.50 0.89\nO\n0.66 0.00 0.39\nO\n1.00 0.00 0.61\nO\n0.00 0.50 0.11\nO\n0.97 0.50 0.61\nO\n0.03 0.00 0.11", "composition_energy": 1.0940000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07850", "zmatrix": "Sb\nRh 1 2.8\nRh 2 2.8 1 60\nRh 2 2.8 1 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [Sb]12[Rh]345[Rh]671[Rh]123[Rh@]23[Rh@]87[Rh@]76[Rh@]65[Rh@]54[Rh@@]12[Rh@]15[Rh@]76[Rh@]381\nRh (3c) [Rh]1[Rh]2[Rh]3[Rh]1[Rh]1456[Rh]789[Sb]2[Rh@]27[Sb]3[Rh]362[Sb]4[Rh]593[Sb]18", "cif_p1": "data_SbRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbRh3\n_chemical_formula_sum 'Sb1 Rh3'\n_cell_volume 62.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.0 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.5 0.5 1.0\n", "composition": "Rh3Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.00 0.00 0.00\nRh\n0.50 0.50 0.00\nRh\n0.50 0.00 0.50\nRh\n0.00 0.50 0.50", "composition_energy": 0.6080000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07851", "zmatrix": "Sr\nSr 1 4.0\nTc 2 3.4 1 64\nTc 1 3.4 2 64 3 -180\nN 4 2.1 1 96 2 81\nN 3 2.0 1 104 2 -174\nN 4 2.0 5 89 2 104\nN 3 1.8 1 30 2 -60\nN 3 2.1 6 89 8 114\nN 4 1.8 2 30 1 60", "atoms_params": {}, "local_env": "C2/m\nN (2i) N#[Tc]\nN (2i) [N][N]\nSr (2i) [N][Sr][N].[N].[N].[N].[N]\nTc (2i) [N][Tc]([N])([N])([N])[N]\nN (2i) [Sr][N]12[Tc][N][Tc]2[N][Tc]1", "cif_p1": "data_SrTcN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 6.55\n_cell_length_c 6.71\n_cell_angle_alpha 104.36\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.74\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTcN3\n_chemical_formula_sum 'Sr2 Tc2 N6'\n_cell_volume 153.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.38 0.77 0.67 1.0\n Sr Sr1 1 0.62 0.23 0.33 1.0\n Tc Tc2 1 0.84 0.69 0.14 1.0\n Tc Tc3 1 0.16 0.31 0.86 1.0\n N N4 1 0.68 0.36 0.99 1.0\n N N5 1 0.99 0.99 0.09 1.0\n N N6 1 0.01 0.01 0.91 1.0\n N N7 1 0.84 0.69 0.4 1.0\n N N8 1 0.32 0.64 0.01 1.0\n N N9 1 0.16 0.31 0.6 1.0\n", "composition": "N6Sr2Tc2", "crystal_llm_rep": "3.8 6.6 6.7\n104 90 106\nSr\n0.38 0.77 0.67\nSr\n0.62 0.23 0.33\nTc\n0.84 0.69 0.14\nTc\n0.16 0.31 0.86\nN\n0.68 0.36 0.99\nN\n0.99 0.99 0.09\nN\n0.01 0.01 0.91\nN\n0.84 0.69 0.40\nN\n0.32 0.64 0.01\nN\n0.16 0.31 0.60", "composition_energy": 0.9799999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07853", "zmatrix": "Na\nNa 1 7.0\nNb 1 3.7 2 180\nNb 1 3.4 2 0 3 90\nO 4 1.9 2 61 1 -179\nO 4 1.9 5 98 2 -50\nO 4 1.9 5 98 6 100\nO 4 2.2 1 49 5 60\nO 4 2.2 1 49 8 120\nO 4 2.2 1 49 9 120", "atoms_params": {}, "local_env": "R3c\nNa (2a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O]\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nO (6b) [Nb]O[Nb]([Na])[Na]", "cif_p1": "data_NaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.68\n_cell_length_b 5.68\n_cell_length_c 5.68\n_cell_angle_alpha 58.78\n_cell_angle_beta 58.78\n_cell_angle_gamma 58.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na2 Nb2 O6'\n_cell_volume 125.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na6 1 0.27 0.27 0.27 1.0\n Na Na7 1 0.77 0.77 0.77 1.0\n Nb Nb8 1 0.01 0.01 0.01 1.0\n Nb Nb9 1 0.51 0.51 0.51 1.0\n O O0 1 0.24 0.82 0.68 1.0\n O O1 1 0.82 0.68 0.24 1.0\n O O2 1 0.68 0.24 0.82 1.0\n O O3 1 0.18 0.32 0.74 1.0\n O O4 1 0.74 0.18 0.32 1.0\n O O5 1 0.32 0.74 0.18 1.0\n", "composition": "Na2Nb2O6", "crystal_llm_rep": "5.7 5.7 5.7\n58 58 58\nNa\n0.27 0.27 0.27\nNa\n0.77 0.77 0.77\nNb\n0.01 0.01 0.01\nNb\n0.51 0.51 0.51\nO\n0.24 0.82 0.68\nO\n0.82 0.68 0.24\nO\n0.68 0.24 0.82\nO\n0.18 0.32 0.74\nO\n0.74 0.18 0.32\nO\n0.32 0.74 0.18", "composition_energy": 0.538, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07862", "zmatrix": "Cs\nCs 1 6.0\nTi 1 5.1 2 80\nTi 3 3.5 2 43 1 98\nI 1 4.3 4 90 2 90\nI 1 4.2 2 46 4 136\nI 2 4.3 6 61 4 -90\nI 4 2.9 2 55 1 63\nI 2 4.2 6 59 1 58\nI 3 2.9 4 53 1 -60", "atoms_params": {}, "local_env": "P6_3/mmc\nTi (2a) I[Ti](I)(I)(I)(I)I\nCs (2d) I[Cs].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I]\nI (6h) [Ti][Ti]I", "cif_p1": "data_CsTiI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.34\n_cell_length_b 8.34\n_cell_length_c 7.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsTiI3\n_chemical_formula_sum 'Cs2 Ti2 I6'\n_cell_volume 421.72\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.67 0.33 0.25 1.0\n Cs Cs1 1 0.33 0.67 0.75 1.0\n Ti Ti2 1 0.0 0.0 0.0 1.0\n Ti Ti3 1 0.0 0.0 0.5 1.0\n I I4 1 0.84 0.16 0.75 1.0\n I I5 1 0.68 0.84 0.25 1.0\n I I6 1 0.16 0.84 0.25 1.0\n I I7 1 0.32 0.16 0.75 1.0\n I I8 1 0.84 0.68 0.75 1.0\n I I9 1 0.16 0.32 0.25 1.0\n", "composition": "Cs2I6Ti2", "crystal_llm_rep": "8.3 8.3 7.0\n90 90 119\nCs\n0.67 0.33 0.25\nCs\n0.33 0.67 0.75\nTi\n0.00 0.00 0.00\nTi\n0.00 0.00 0.50\nI\n0.84 0.16 0.75\nI\n0.68 0.84 0.25\nI\n0.16 0.84 0.25\nI\n0.32 0.16 0.75\nI\n0.84 0.68 0.75\nI\n0.16 0.32 0.25", "composition_energy": 2.158, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07870", "zmatrix": "Na\nNa 1 3.0\nNa 1 3.0 2 64\nNa 3 3.0 2 58 1 -180\nNa 3 3.1 4 63 2 -111\nNa 3 2.8 5 61 4 74\nNa 5 3.0 6 64 4 -111\nNa 7 3.0 6 58 5 -180\nMn 1 3.1 5 31 3 -180\nMn 4 3.1 9 46 2 91\nMn 10 3.1 5 59 7 0\nMn 8 3.1 11 31 4 59\nO 3 2.3 1 51 2 -61\nO 10 2.0 2 51 4 121\nO 9 2.0 10 39 2 53\nO 2 2.3 4 51 13 -80\nO 11 2.0 10 39 5 -54\nO 11 2.0 10 39 4 54\nO 7 2.3 5 51 17 106\nO 12 2.0 11 39 7 53\nO 11 2.0 7 51 17 90\nO 6 2.3 8 51 7 -61\nO 9 2.0 1 46 2 62\nO 2 2.4 16 75 13 -95", "atoms_params": {}, "local_env": "C2\nO (2c) [Mn]O[Mn]([Na])[Na].[Na][Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nO (2c) [Na][Mn]O[Mn].[Na][Na].[Na]\nMn (2c) [O][Mn]([O])([O])([O])([O])[O]\nMn (2c) [O][Mn]([O])([O])([O])([O])[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O]\nNa (2c) [O][Na].[O].[O].[O].[O].[O]\nNa (2c) [O][Na].[O][Na].[O].[O].[O].[O]\nNa (2c) [O][Na].[O][Na].[O].[O].[O].[O]", "cif_p1": "data_Na2MnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 9.68\n_cell_length_c 5.47\n_cell_angle_alpha 101.25\n_cell_angle_beta 71.94\n_cell_angle_gamma 78.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2MnO3\n_chemical_formula_sum 'Na8 Mn4 O12'\n_cell_volume 259.49\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.01 0.99 0.5 1.0\n Na Na1 1 0.58 0.84 0.42 1.0\n Na Na2 1 0.17 0.66 0.33 1.0\n Na Na3 1 0.74 0.51 0.26 1.0\n Na Na4 1 0.26 0.49 0.75 1.0\n Na Na5 1 0.33 0.34 0.17 1.0\n Na Na6 1 0.42 0.16 0.58 1.0\n Na Na7 1 0.5 0.01 0.0 1.0\n Mn Mn8 1 0.08 0.83 0.92 1.0\n Mn Mn9 1 0.67 0.67 0.83 1.0\n Mn Mn10 1 0.83 0.33 0.67 1.0\n Mn Mn11 1 0.92 0.17 0.08 1.0\n O O12 1 0.34 0.81 0.11 1.0\n O O13 1 0.85 0.81 0.7 1.0\n O O14 1 0.41 0.69 0.64 1.0\n O O15 1 0.9 0.69 0.05 1.0\n O O16 1 0.55 0.5 0.95 1.0\n O O17 1 0.95 0.5 0.55 1.0\n O O18 1 0.05 0.31 0.9 1.0\n O O19 1 0.64 0.31 0.41 1.0\n O O20 1 0.7 0.19 0.85 1.0\n O O21 1 0.11 0.19 0.34 1.0\n O O22 1 0.2 1.0 0.8 1.0\n O O23 1 0.81 1.0 0.2 1.0\n", "composition": "Mn4Na8O12", "crystal_llm_rep": "5.5 9.7 5.5\n101 71 78\nNa\n0.01 0.99 0.50\nNa\n0.58 0.84 0.42\nNa\n0.17 0.66 0.33\nNa\n0.74 0.51 0.26\nNa\n0.26 0.49 0.75\nNa\n0.33 0.34 0.17\nNa\n0.42 0.16 0.58\nNa\n0.50 0.01 0.00\nMn\n0.08 0.83 0.92\nMn\n0.67 0.67 0.83\nMn\n0.83 0.33 0.67\nMn\n0.92 0.17 0.08\nO\n0.34 0.81 0.11\nO\n0.85 0.81 0.70\nO\n0.41 0.69 0.64\nO\n0.90 0.69 0.05\nO\n0.55 0.50 0.95\nO\n0.95 0.50 0.55\nO\n0.05 0.31 0.90\nO\n0.64 0.31 0.41\nO\n0.70 0.19 0.85\nO\n0.11 0.19 0.34\nO\n0.20 1.00 0.80\nO\n0.81 1.00 0.20", "composition_energy": 1.0120000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07871", "zmatrix": "Cd\nCd 1 4.7\nP 1 4.1 2 126\nP 1 3.0 3 57 2 -30\nP 4 2.2 3 37 1 -147\nP 3 2.2 1 36 5 -159\nP 1 2.8 6 91 4 92\nP 4 3.5 7 56 5 78\nP 7 2.2 6 65 8 72\nP 8 2.2 7 34 2 -37", "atoms_params": {}, "local_env": "P2_1/c\nCd (2a) [P][Cd]([P])([P])[P].[P].[P]\nP (4e) [P]P([P])[P].[Cd]\nP (4e) [P][P]([Cd])([Cd])[P]", "cif_p1": "data_CdP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.2\n_cell_length_b 5.33\n_cell_length_c 7.71\n_cell_angle_alpha 99.12\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdP4\n_chemical_formula_sum 'Cd2 P8'\n_cell_volume 211.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd8 1 0.5 0.0 0.5 1.0\n Cd Cd9 1 0.0 0.0 0.0 1.0\n P P0 1 0.6 0.6 0.9 1.0\n P P1 1 0.1 0.4 0.6 1.0\n P P2 1 0.29 0.74 0.75 1.0\n P P3 1 0.79 0.26 0.75 1.0\n P P4 1 0.71 0.26 0.25 1.0\n P P5 1 0.21 0.74 0.25 1.0\n P P6 1 0.9 0.6 0.4 1.0\n P P7 1 0.4 0.4 0.1 1.0\n", "composition": "Cd2P8", "crystal_llm_rep": "5.2 5.3 7.7\n99 90 90\nCd\n0.50 0.00 0.50\nCd\n0.00 0.00 0.00\nP\n0.60 0.60 0.90\nP\n0.10 0.40 0.60\nP\n0.29 0.74 0.75\nP\n0.79 0.26 0.75\nP\n0.71 0.26 0.25\nP\n0.21 0.74 0.25\nP\n0.90 0.60 0.40\nP\n0.40 0.40 0.10", "composition_energy": 2.8960000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07874", "zmatrix": "Li\nLi 1 2.8\nLi 1 2.9 2 61\nLi 2 7.3 1 91 3 -93\nTi 2 2.9 1 63 3 -112\nTi 4 2.9 5 52 2 0\nO 3 2.0 1 52 2 -122\nO 5 2.0 1 42 2 -59\nO 3 2.0 8 82 7 -96\nO 6 2.0 5 0 8 -177\nO 9 2.6 8 62 10 3\nO 6 2.0 4 47 10 -90", "atoms_params": {}, "local_env": "C2/c\nO (2c) [Li][Ti](O[Ti]([Li])[Li])[Li]\nLi (2e) [Li][O].[O].[O].[O].[O].[O]\nLi (2e) [Li][O].[O].[O].[O].[O].[O]\nTi (2e) [O][Ti]([O])([O])([O])([O])[O]\nO (4f) [Li][Ti]O[Ti].[Li][Li].[Li]", "cif_p1": "data_Li2TiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 8.95\n_cell_length_c 5.22\n_cell_angle_alpha 28.97\n_cell_angle_beta 54.95\n_cell_angle_gamma 59.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2TiO3\n_chemical_formula_sum 'Li4 Ti2 O6'\n_cell_volume 106.62\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.99 1.0\n Li Li1 1 0.0 0.66 0.02 1.0\n Li Li2 1 0.5 0.33 0.01 1.0\n Li Li3 1 0.5 0.68 0.98 1.0\n Ti Ti10 1 0.0 0.34 0.98 1.0\n Ti Ti11 1 0.5 0.99 0.02 1.0\n O O4 1 0.26 0.02 0.43 1.0\n O O5 1 0.24 0.31 0.57 1.0\n O O6 1 0.74 0.02 0.51 1.0\n O O7 1 0.25 0.67 0.5 1.0\n O O8 1 0.76 0.31 0.49 1.0\n O O9 1 0.75 0.67 0.5 1.0\n", "composition": "Li4O6Ti2", "crystal_llm_rep": "5.8 8.9 5.2\n28 54 59\nLi\n0.00 0.00 0.99\nLi\n0.00 0.66 0.02\nLi\n0.50 0.33 0.01\nLi\n0.50 0.68 0.98\nTi\n0.00 0.34 0.98\nTi\n0.50 0.99 0.02\nO\n0.26 0.02 0.43\nO\n0.24 0.31 0.57\nO\n0.74 0.02 0.51\nO\n0.25 0.67 0.50\nO\n0.76 0.31 0.49\nO\n0.75 0.67 0.50", "composition_energy": 0.494, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07882", "zmatrix": "Si\nSi 1 3.1\nSi 1 4.5 2 71\nO 2 1.6 1 17 3 -21\nO 2 3.9 3 58 4 -112\nO 2 1.6 4 111 5 20\nO 3 1.6 5 19 4 -102\nO 3 1.6 7 111 4 57\nO 1 1.6 4 109 8 -28", "atoms_params": {}, "local_env": "P3_221\nSi (3a) [O][Si]([O])([O])[O]\nO (6c) [Si]O[Si]", "cif_p1": "data_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 5.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si3 O6'\n_cell_volume 120.21\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si6 1 0.52 0.52 0.0 1.0\n Si Si7 1 0.0 0.48 0.33 1.0\n Si Si8 1 0.48 0.0 0.67 1.0\n O O0 1 0.26 0.41 0.21 1.0\n O O1 1 0.59 0.84 0.87 1.0\n O O2 1 0.16 0.74 0.54 1.0\n O O3 1 0.41 0.26 0.79 1.0\n O O4 1 0.74 0.16 0.46 1.0\n O O5 1 0.84 0.59 0.13 1.0\n", "composition": "O6Si3", "crystal_llm_rep": "5.0 5.0 5.5\n90 90 119\nSi\n0.52 0.52 0.00\nSi\n0.00 0.48 0.33\nSi\n0.48 0.00 0.67\nO\n0.26 0.41 0.21\nO\n0.59 0.84 0.87\nO\n0.16 0.74 0.54\nO\n0.41 0.26 0.79\nO\n0.74 0.16 0.46\nO\n0.84 0.59 0.13", "composition_energy": 0.7661359223300972, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07902", "zmatrix": "Zr\nGa 1 3.0\nGa 1 2.8 2 63\nGa 2 2.8 3 63 1 -74", "atoms_params": {}, "local_env": "I4/mmm\nZr (1a) [Ga][Zr]([Ga]1[Ga][Ga][Ga]1)([Ga]1[Ga][Ga][Ga]1)([Ga])([Ga])[Ga]\nGa (1b) [Ga]12[Ga]3[Zr]1[Zr@]14[Ga]2[Ga]3[Zr@]23[Ga]4[Zr@@]43[Ga]3[Ga]1[Ga]2[Ga]43\nGa (2d) [Ga]1[Zr@]23[Ga][Zr@]4([Ga]2)[Ga]2[Zr]561[Ga][Zr]16([Ga]3[Ga]2[Ga]41)[Ga]5", "cif_p1": "data_ZrGa3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 5.36\n_cell_angle_alpha 111.45\n_cell_angle_beta 111.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGa3\n_chemical_formula_sum 'Zr1 Ga3'\n_cell_volume 70.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr3 1 0.0 0.0 0.0 1.0\n Ga Ga0 1 0.75 0.25 0.5 1.0\n Ga Ga1 1 0.5 0.5 0.0 1.0\n Ga Ga2 1 0.25 0.75 0.5 1.0\n", "composition": "Ga3Zr", "crystal_llm_rep": "3.9 3.9 5.4\n111 111 90\nZr\n0.00 0.00 0.00\nGa\n0.75 0.25 0.50\nGa\n0.50 0.50 0.00\nGa\n0.25 0.75 0.50", "composition_energy": 1.314, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07906", "zmatrix": "Mn\nMn 1 2.7\nSn 1 2.8 2 61\nSn 2 4.7 1 107 3 102\nSn 1 2.8 2 61 4 12\nSn 2 2.8 5 68 3 80", "atoms_params": {}, "local_env": "I4/mcm\nMn (2a) [Sn]1[Sn]2[Mn]345678[Mn]9%101[Sn]4[Sn][Mn]23([Sn]7[Sn]6%10)[Sn]8[Sn]59\nSn (4h) [Sn]1[Mn]2345[Sn]6[Sn@@]73[Mn]3895[Sn]2[Sn]2[Mn]5%10%111[Sn@]43[Mn]12%11([Sn@@]%10([Sn]65)[Sn]1[Sn]78)[Sn]9.[Sn]", "cif_p1": "data_MnSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 5.41\n_cell_angle_alpha 104.54\n_cell_angle_beta 104.54\n_cell_angle_gamma 119.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnSn2\n_chemical_formula_sum 'Mn2 Sn4'\n_cell_volume 118.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.75 0.75 0.0 1.0\n Mn Mn1 1 0.25 0.25 0.0 1.0\n Sn Sn2 1 0.84 0.34 0.17 1.0\n Sn Sn3 1 0.16 0.66 0.83 1.0\n Sn Sn4 1 0.66 0.84 0.5 1.0\n Sn Sn5 1 0.34 0.16 0.5 1.0\n", "composition": "Mn2Sn4", "crystal_llm_rep": "5.4 5.4 5.4\n104 104 119\nMn\n0.75 0.75 0.00\nMn\n0.25 0.25 0.00\nSn\n0.84 0.34 0.17\nSn\n0.16 0.66 0.83\nSn\n0.66 0.84 0.50\nSn\n0.34 0.16 0.50", "composition_energy": 2.2939999999999996, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-07908", "zmatrix": "Mo\nW 1 7.1\nW 1 7.1 2 150\nW 3 7.1 1 150 2 -180\nSe 1 2.5 3 32 2 0\nSe 1 2.5 5 85 2 0\nS 4 2.4 3 115 5 180\nS 2 2.4 6 130 1 0\nS 3 2.4 5 50 1 0\nS 2 2.4 8 80 6 0\nS 3 2.4 9 80 4 0\nS 4 2.4 7 80 11 0", "atoms_params": {}, "local_env": null, "cif_p1": "data_MoW3(SeS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.22\n_cell_length_b 3.22\n_cell_length_c 36.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoW3(SeS3)2\n_chemical_formula_sum 'Mo1 W3 Se2 S6'\n_cell_volume 326.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.67 0.33 0.28 1.0\n W W1 1 0.33 0.67 0.09 1.0\n W W2 1 0.33 0.67 0.47 1.0\n W W3 1 0.67 0.33 0.66 1.0\n Se Se4 1 0.33 0.67 0.33 1.0\n Se Se5 1 0.33 0.67 0.23 1.0\n S S6 1 0.33 0.67 0.7 1.0\n S S7 1 0.67 0.33 0.05 1.0\n S S8 1 0.67 0.33 0.43 1.0\n S S9 1 0.67 0.33 0.14 1.0\n S S10 1 0.67 0.33 0.51 1.0\n S S11 1 0.33 0.67 0.61 1.0\n", "composition": "MoS6Se2W3", "crystal_llm_rep": "3.2 3.2 36.4\n90 90 120\nMo\n0.67 0.33 0.28\nW\n0.33 0.67 0.09\nW\n0.33 0.67 0.47\nW\n0.67 0.33 0.66\nSe\n0.33 0.67 0.33\nSe\n0.33 0.67 0.23\nS\n0.33 0.67 0.70\nS\n0.67 0.33 0.05\nS\n0.67 0.33 0.43\nS\n0.67 0.33 0.14\nS\n0.67 0.33 0.51\nS\n0.33 0.67 0.61", "composition_energy": 2.483, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07920", "zmatrix": "Sn\nSn 1 4.2\nSe 1 2.7 2 46\nSe 2 2.7 1 46 3 -180", "atoms_params": {}, "local_env": "Cmcm\nSn (2c) [Se][Sn].[Se].[Se].[Se].[Se].[Sn].[Sn]\nSe (2c) [Se][Sn].[Sn].[Sn].[Sn].[Sn]", "cif_p1": "data_SnSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.3\n_cell_length_c 6.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.65\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnSe\n_chemical_formula_sum 'Sn2 Se2'\n_cell_volume 110.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn2 1 0.13 0.75 0.25 1.0\n Sn Sn3 1 0.87 0.25 0.75 1.0\n Se Se0 1 0.36 0.75 0.71 1.0\n Se Se1 1 0.64 0.25 0.29 1.0\n", "composition": "Se2Sn2", "crystal_llm_rep": "4.3 4.3 6.4\n90 109 90\nSn\n0.13 0.75 0.25\nSn\n0.87 0.25 0.75\nSe\n0.36 0.75 0.71\nSe\n0.64 0.25 0.29", "composition_energy": 1.7159999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07928", "zmatrix": "K\nK 1 4.7\nK 2 3.6 1 61\nK 2 4.3 3 84 1 160\nK 4 3.6 3 54 2 180\nK 4 4.3 5 72 2 -160\nB 4 3.3 5 60 3 -73\nB 3 3.3 2 60 4 73\nAs 7 1.9 2 32 3 69\nAs 7 1.9 6 32 5 -107\nAs 8 1.9 1 32 2 107\nAs 8 1.9 5 32 4 -69", "atoms_params": {}, "local_env": "C2/c\nB (2e) [As][B][As]\nK (2e) [K][As][B](=[As][K])[K].[K][As].[K][As].[K][As].[K][As]\nAs (4f) [B][As]\nK (4f) [K]B([As])[K].[K][As]B([As][K])[K].[K][As].[As]", "cif_p1": "data_K3BAs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.72\n_cell_length_b 6.72\n_cell_length_c 9.15\n_cell_angle_alpha 74.94\n_cell_angle_beta 74.94\n_cell_angle_gamma 86.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3BAs2\n_chemical_formula_sum 'K6 B2 As4'\n_cell_volume 385.37\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.75 0.86 0.98 1.0\n K K3 1 0.86 0.75 0.48 1.0\n K K4 1 0.36 0.64 0.75 1.0\n K K5 1 0.64 0.36 0.25 1.0\n K K6 1 0.14 0.25 0.52 1.0\n K K7 1 0.25 0.14 0.02 1.0\n B B0 1 0.28 0.72 0.25 1.0\n B B1 1 0.72 0.28 0.75 1.0\n As As8 1 0.41 0.86 0.35 1.0\n As As9 1 0.14 0.59 0.15 1.0\n As As10 1 0.86 0.41 0.85 1.0\n As As11 1 0.59 0.14 0.65 1.0\n", "composition": "As4B2K6", "crystal_llm_rep": "6.7 6.7 9.2\n74 74 86\nK\n0.75 0.86 0.98\nK\n0.86 0.75 0.48\nK\n0.36 0.64 0.75\nK\n0.64 0.36 0.25\nK\n0.14 0.25 0.52\nK\n0.25 0.14 0.02\nB\n0.28 0.72 0.25\nB\n0.72 0.28 0.75\nAs\n0.41 0.86 0.35\nAs\n0.14 0.59 0.15\nAs\n0.86 0.41 0.85\nAs\n0.59 0.14 0.65", "composition_energy": 1.8059999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07929", "zmatrix": "Gd\nGd 1 3.7\nO 1 2.3 2 37\nO 2 2.3 1 37 3 -180\nF 2 2.5 3 71 4 -117\nF 1 2.5 4 71 3 117", "atoms_params": {}, "local_env": "P4/nmm\nF (2a) F[Gd](O[Gd](F)F)F.F[Gd]O[Gd]\nO (2b) F[Gd]1O[Gd]2O[Gd]O[Gd@](O1)(O2)F\nGd (2c) [O][Gd](F)(F)([O])([O])[O].[F].[F]", "cif_p1": "data_GdOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 5.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdOF\n_chemical_formula_sum 'Gd2 O2 F2'\n_cell_volume 86.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd0 1 0.0 0.5 0.71 1.0\n Gd Gd1 1 0.5 0.0 0.29 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.5 1.0\n F F4 1 0.0 0.0 0.0 1.0\n F F5 1 0.5 0.5 1.0 1.0\n", "composition": "F2Gd2O2", "crystal_llm_rep": "3.9 3.9 5.6\n90 90 90\nGd\n0.00 0.50 0.71\nGd\n0.50 0.00 0.29\nO\n0.00 0.00 0.50\nO\n0.50 0.50 0.50\nF\n0.00 0.00 0.00\nF\n0.50 0.50 1.00", "composition_energy": 0.238, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07947", "zmatrix": "B\nB 1 3.9\nW 2 2.3 1 38\nW 1 2.3 2 38 3 180", "atoms_params": {}, "local_env": "Cmcm\nW (2c) B12B3[W]4562B1[W@@]12[W@@]73[B@@]31[W@@]17B6B4B5[W@@]231\nB (2c) [W]1234[B@]56[W]782[B@]21[W]19%103[W]345([B@@]621)[W@@]17[W@@]89[W@@]%1031", "cif_p1": "data_BW\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 3.18\n_cell_length_c 4.55\n_cell_angle_alpha 110.47\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BW\n_chemical_formula_sum 'B2 W2'\n_cell_volume 42.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75 0.44 0.88 1.0\n B B1 1 0.25 0.56 0.12 1.0\n W W2 1 0.75 0.14 0.29 1.0\n W W3 1 0.25 0.86 0.71 1.0\n", "composition": "B2W2", "crystal_llm_rep": "3.1 3.2 4.6\n110 90 90\nB\n0.75 0.44 0.88\nB\n0.25 0.56 0.12\nW\n0.75 0.14 0.29\nW\n0.25 0.86 0.71", "composition_energy": 0.494, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07949", "zmatrix": "V\nCo 1 2.5\nCo 2 2.5 1 60\nCo 2 2.5 1 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [Co@@]123[Co@]45[Co@]63[Co]378[Co@@]92[Co@]21[Co@@]14[Co]4%105[Co]567[V]6784[Co]421[Co]396[Co]%10574\nCo (3c) [Co@@]123[Co@]45[V@@]63[Co]378[V@@]92[Co@@]21[Co@]15[V]5%104[Co]467[Co]6785[V]521[Co]396[Co]%10475", "cif_p1": "data_VCo3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCo3\n_chemical_formula_sum 'V1 Co3'\n_cell_volume 43.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.0 1.0\n Co Co2 1 0.5 0.0 0.5 1.0\n Co Co3 1 0.0 0.5 0.5 1.0\n", "composition": "Co3V", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nV\n0.00 0.00 0.00\nCo\n0.50 0.50 0.00\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50", "composition_energy": 0.057999999999999996, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07957", "zmatrix": "Ga\nGa 1 3.0", "atoms_params": {}, "local_env": "Cmcm\nGa (2c) [Ga][Ga][Ga]([Ga])[Ga].[Ga][Ga].[Ga][Ga].[Ga][Ga]", "cif_p1": "data_Ga\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75\n_cell_length_b 3.1\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.2\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga\n_chemical_formula_sum Ga2\n_cell_volume 38.01\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.87 0.25 0.74 1.0\n Ga Ga1 1 0.13 0.75 0.26 1.0\n", "composition": "Ga2", "crystal_llm_rep": "2.8 3.1 4.7\n90 107 90\nGa\n0.87 0.25 0.74\nGa\n0.13 0.75 0.26", "composition_energy": 0.83, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07964", "zmatrix": "Er\nEr 1 4.1\nAg 2 3.8 1 118\nAg 1 3.8 2 62 3 0\nS 3 6.4 2 107 4 -166\nS 4 2.7 1 45 2 -49\nS 5 4.1 3 47 2 163\nS 3 2.7 7 50 5 86", "atoms_params": {}, "local_env": "I4_1/amd\nAg (2a) [S][Ag]([S])([S])[S].[S].[S]\nEr (2b) [S][Er]([S])([S])([S])([S])[S]\nS (4e) [Ag][S]([Er])([Er])([Er])[Ag].[Ag]", "cif_p1": "data_ErAgS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.62\n_cell_length_b 10.45\n_cell_length_c 7.16\n_cell_angle_alpha 28.52\n_cell_angle_beta 57.86\n_cell_angle_gamma 43.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErAgS2\n_chemical_formula_sum 'Er2 Ag2 S4'\n_cell_volume 175.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er2 1 0.25 0.0 0.5 1.0\n Er Er3 1 0.0 0.5 0.5 1.0\n Ag Ag0 1 0.5 0.5 0.5 1.0\n Ag Ag1 1 0.75 0.0 0.5 1.0\n S S4 1 0.03 1.0 0.95 1.0\n S S5 1 0.22 0.5 0.05 1.0\n S S6 1 0.78 0.5 0.95 1.0\n S S7 1 0.47 1.0 0.05 1.0\n", "composition": "Ag2Er2S4", "crystal_llm_rep": "7.6 10.5 7.2\n28 57 43\nEr\n0.25 0.00 0.50\nEr\n0.00 0.50 0.50\nAg\n0.50 0.50 0.50\nAg\n0.75 0.00 0.50\nS\n0.03 1.00 0.95\nS\n0.22 0.50 0.05\nS\n0.78 0.50 0.95\nS\n0.47 1.00 0.05", "composition_energy": 1.182, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07977", "zmatrix": "Li\nPd 1 2.6", "atoms_params": {}, "local_env": "Pm-3m\nLi (1a) [Li][Pd@@]12[Pd]3[Pd]4[Pd]1[Pd]1([Pd@@]2([Pd]3[Pd]41([Li])[Li])[Li])([Li])([Li])[Li]\nPd (1b) [Li][Pd]([Li])[Li].[Li][Pd][Li].[Li][Pd].[Li][Pd].[Li][Pd].[Pd].[Pd]", "cif_p1": "data_LiPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 3.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPd\n_chemical_formula_sum 'Li1 Pd1'\n_cell_volume 27.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n", "composition": "LiPd", "crystal_llm_rep": "3.0 3.0 3.0\n90 90 90\nLi\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50", "composition_energy": 0.07300000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-07983", "zmatrix": "Na\nNa 1 3.0\nNa 1 3.0 2 115\nNa 1 3.0 3 65 2 -66\nNa 1 3.0 2 65 3 -66\nCo 3 3.1 4 58 1 -102\nS 2 3.0 3 32 4 90\nO 6 1.8 1 0 3 0\nO 1 2.3 2 49 5 -57", "atoms_params": {}, "local_env": "P4/mmm\nCo (1a) [O][Co][O]\nNa (1b) [Na]O[Na].[Na]O[Na].[Na].[Na].[Na].[Na].[Na]\nS (1d) [Na][Na].[Na][Na].[Na][Na].[Na][Na].[Na][S].[Na].[Na].[Na]\nO (2g) [Na]O[Co]([Na])[Na].[Na].[Na]\nNa (4i) [Na]O[Co].[Na]O[Co].[Na].[S].[S]", "cif_p1": "data_Na5CoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 8.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na5CoSO2\n_chemical_formula_sum 'Na5 Co1 S1 O2'\n_cell_volume 172.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.0 0.0 0.5 1.0\n Na Na3 1 0.5 0.0 0.75 1.0\n Na Na4 1 0.0 0.5 0.25 1.0\n Na Na5 1 0.5 0.0 0.25 1.0\n Na Na6 1 0.0 0.5 0.75 1.0\n Co Co8 1 0.0 0.0 0.0 1.0\n S S7 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.0 0.22 1.0\n O O1 1 0.0 0.0 0.78 1.0\n", "composition": "CoNa5O2S", "crystal_llm_rep": "4.6 4.6 8.1\n90 90 90\nNa\n0.00 0.00 0.50\nNa\n0.50 0.00 0.75\nNa\n0.00 0.50 0.25\nNa\n0.50 0.00 0.25\nNa\n0.00 0.50 0.75\nCo\n0.00 0.00 0.00\nS\n0.50 0.50 0.50\nO\n0.00 0.00 0.22\nO\n0.00 0.00 0.78", "composition_energy": 0.558, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-07988", "zmatrix": "Al\nB 1 2.4\nB 2 1.7 1 69", "atoms_params": {}, "local_env": "P6/mmm\nAl (1a) B1=BB2[Al@@]3(B1B=B2)B1B=BB3B=B1\nB (2d) [Al]B1[Al][B@]23[B@@]1([Al])B([Al]2)[Al]3.[Al]", "cif_p1": "data_AlB2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.01\n_cell_length_b 3.01\n_cell_length_c 3.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlB2\n_chemical_formula_sum 'Al1 B2'\n_cell_volume 25.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al2 1 0.0 0.0 0.0 1.0\n B B0 1 0.67 0.33 0.5 1.0\n B B1 1 0.33 0.67 0.5 1.0\n", "composition": "AlB2", "crystal_llm_rep": "3.0 3.0 3.3\n90 90 120\nAl\n0.00 0.00 0.00\nB\n0.67 0.33 0.50\nB\n0.33 0.67 0.50", "composition_energy": 0.865, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08004", "zmatrix": "Li\nNi 1 12.2\nNi 1 5.1 2 11\nNi 3 3.0 2 35 1 0\nO 4 2.0 3 89 2 2\nO 3 2.1 4 90 1 0\nO 1 2.2 6 53 3 2\nO 1 3.6 7 127 6 -180", "atoms_params": {}, "local_env": "Cmmm\nLi (1c) [Li][O].[O].[O].[O].[O].[O]\nNi (1d) [O][Ni]([O])([O])([O])([O])[O]\nNi (2e) [O][Ni]([O])([O])([O])([O])[O]\nO (2g) [Ni]O[Ni].[Li][Li].[Ni].[Ni]\nO (2j) [Ni]1[Ni]O1.[Li][Ni][Ni].[Ni]", "cif_p1": "data_LiNi3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 10.21\n_cell_length_c 9.78\n_cell_angle_alpha 16.65\n_cell_angle_beta 29.54\n_cell_angle_gamma 33.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNi3O4\n_chemical_formula_sum 'Li1 Ni3 O4'\n_cell_volume 72.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Ni Ni3 1 0.0 0.5 0.0 1.0\n O O4 1 0.23 0.0 0.27 1.0\n O O5 1 0.25 0.5 0.25 1.0\n O O6 1 0.77 0.0 0.73 1.0\n O O7 1 0.75 0.5 0.75 1.0\n", "composition": "LiNi3O4", "crystal_llm_rep": "5.1 10.2 9.8\n16 29 33\nLi\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nNi\n0.50 0.00 0.50\nNi\n0.00 0.50 0.00\nO\n0.23 0.00 0.27\nO\n0.25 0.50 0.25\nO\n0.77 0.00 0.73\nO\n0.75 0.50 0.75", "composition_energy": 0.31, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08011", "zmatrix": "Na\nNa 1 4.1\nNa 1 3.9 2 89\nNa 2 3.9 3 47 1 179\nNb 2 3.4 1 55 3 132\nNb 2 3.4 1 54 3 -46\nNb 2 3.4 1 54 6 -92\nNb 2 3.4 3 35 4 89\nO 8 1.9 1 44 3 62\nO 7 1.9 6 82 1 128\nO 6 1.9 10 55 7 -180\nO 5 1.9 1 44 9 90\nO 6 1.9 3 41 1 54\nO 5 1.9 7 16 2 -73\nO 8 1.9 6 16 4 -15\nO 7 1.9 1 51 10 -80\nO 6 2.0 4 50 15 138\nO 8 2.0 9 95 15 96\nO 7 2.0 6 13 2 47\nO 8 2.0 5 13 2 -47", "atoms_params": {}, "local_env": "Pmc2_1\nO (2a) [Na][Nb]O[Nb].[Na]\nNa (2a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2b) [Nb]O[Nb]([Na])[Na]\nNa (2b) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4c) [Na][Nb]O[Nb]\nO (4c) [Nb]O[Nb].[Na]\nNb (4c) [O][Nb]([O])([O])([O])([O])[O]", "cif_p1": "data_NaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.62\n_cell_length_c 7.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNbO3\n_chemical_formula_sum 'Na4 Nb4 O12'\n_cell_volume 251.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na12 1 0.75 0.24 0.5 1.0\n Na Na13 1 0.25 0.76 0.5 1.0\n Na Na14 1 0.73 0.23 0.0 1.0\n Na Na15 1 0.23 0.77 0.0 1.0\n Nb Nb16 1 0.23 0.26 0.75 1.0\n Nb Nb17 1 0.73 0.74 0.25 1.0\n Nb Nb18 1 0.73 0.74 0.75 1.0\n Nb Nb19 1 0.23 0.26 0.25 1.0\n O O0 1 0.48 0.04 0.28 1.0\n O O1 1 0.98 0.96 0.72 1.0\n O O2 1 0.98 0.96 0.28 1.0\n O O3 1 0.48 0.04 0.72 1.0\n O O4 1 0.91 0.46 0.22 1.0\n O O5 1 0.41 0.54 0.78 1.0\n O O6 1 0.41 0.54 0.22 1.0\n O O7 1 0.91 0.46 0.78 1.0\n O O8 1 0.7 0.81 0.0 1.0\n O O9 1 0.2 0.19 0.0 1.0\n O O10 1 0.68 0.69 0.5 1.0\n O O11 1 0.18 0.31 0.5 1.0\n", "composition": "Na4Nb4O12", "crystal_llm_rep": "5.7 5.6 7.8\n90 90 90\nNa\n0.75 0.24 0.50\nNa\n0.25 0.76 0.50\nNa\n0.73 0.23 0.00\nNa\n0.23 0.77 0.00\nNb\n0.23 0.26 0.75\nNb\n0.73 0.74 0.25\nNb\n0.73 0.74 0.75\nNb\n0.23 0.26 0.25\nO\n0.48 0.04 0.28\nO\n0.98 0.96 0.72\nO\n0.98 0.96 0.28\nO\n0.48 0.04 0.72\nO\n0.91 0.46 0.22\nO\n0.41 0.54 0.78\nO\n0.41 0.54 0.22\nO\n0.91 0.46 0.78\nO\n0.70 0.81 0.00\nO\n0.20 0.19 0.00\nO\n0.68 0.69 0.50\nO\n0.18 0.31 0.50", "composition_energy": 1.0760000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08018", "zmatrix": "Mn\nMn 1 3.5\nMn 2 3.5 1 63\nMn 2 3.1 3 66 1 -141\nMn 4 3.5 3 64 2 -139\nMn 4 3.6 5 63 2 -106\nMn 4 3.1 5 66 6 -74\nMn 7 3.1 6 62 5 74\nCr 4 3.0 2 61 6 36\nCr 9 3.0 2 59 4 73\nCr 6 3.6 8 94 9 107\nCr 8 3.0 11 31 7 -56\nO 4 2.0 9 42 2 -50\nO 2 1.9 10 42 3 20\nO 9 2.0 13 94 6 -76\nO 4 2.0 10 41 9 -51\nO 4 2.0 13 96 14 -98\nO 3 2.0 17 55 14 148\nO 7 1.9 4 46 17 -82\nO 4 2.0 7 42 5 26\nO 8 2.0 12 42 6 -21\nO 11 2.0 12 42 21 98\nO 11 2.0 12 42 22 170\nO 7 2.0 12 40 21 170\nO 11 2.0 23 82 22 87\nO 7 2.0 8 45 24 -88\nO 12 2.0 22 82 23 87\nO 8 2.0 12 42 21 -172", "atoms_params": {}, "local_env": "P-1\nCr (1a) [O][Cr]([O])([O])([O])([O])[O]\nCr (1c) [O][Cr]([O])([O])([O])([O])[O]\nMn (1d) [O][Mn]([O])([O])([O])([O])[O]\nMn (1f) [O][Mn]([O])([O])([O])([O])[O]\nCr (1g) [O][Cr]([O])([O])([O])([O])[O]\nCr (1h) [O][Cr]([O])([O])([O])([O])[O]\nO (2i) [Cr]O[Cr].[Mn].[Mn]\nO (2i) [Cr]O[Mn].[Cr].[Mn]\nO (2i) [Cr]O[Mn].[Cr].[Mn]\nO (2i) [Cr]O[Mn].[Cr].[Mn]\nO (2i) [Cr]O[Mn].[Mn].[Mn]\nO (2i) [Cr]O[Mn][Mn].[Mn]\nO (2i) [Cr]O[Mn][Mn].[Mn]\nO (2i) [Mn][Cr]O[Mn].[Mn]\nMn (2i) [O][Mn]([O])([O])([O])([O])[O]\nMn (2i) [O][Mn]([O])([O])[O]\nMn (2i) [O][Mn]([O])([O])[O]", "cif_p1": "data_Mn2CrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.05\n_cell_length_b 10.64\n_cell_length_c 6.08\n_cell_angle_alpha 91.48\n_cell_angle_beta 61.38\n_cell_angle_gamma 107.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2CrO4\n_chemical_formula_sum 'Mn8 Cr4 O16'\n_cell_volume 323.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 1.0 0.0 0.0 1.0\n Mn Mn1 1 0.39 0.06 0.3 1.0\n Mn Mn2 1 0.76 0.12 0.62 1.0\n Mn Mn3 1 0.38 0.31 0.56 1.0\n Mn Mn4 1 0.99 0.5 0.51 1.0\n Mn Mn5 1 0.75 0.62 0.12 1.0\n Mn Mn6 1 0.36 0.56 0.82 1.0\n Mn Mn7 1 0.88 0.81 0.56 1.0\n Cr Cr8 1 0.38 0.31 0.06 1.0\n Cr Cr9 1 0.88 0.31 0.06 1.0\n Cr Cr10 1 0.38 0.81 0.06 1.0\n Cr Cr11 1 0.38 0.81 0.56 1.0\n O O12 1 0.18 0.2 0.41 1.0\n O O13 1 0.63 0.19 0.4 1.0\n O O14 1 0.13 0.42 0.18 1.0\n O O15 1 0.61 0.42 0.2 1.0\n O O16 1 0.14 0.21 0.92 1.0\n O O17 1 0.62 0.2 0.95 1.0\n O O18 1 0.12 0.44 0.73 1.0\n O O19 1 0.57 0.43 0.72 1.0\n O O20 1 0.62 0.7 0.46 1.0\n O O21 1 0.14 0.71 0.42 1.0\n O O22 1 0.58 0.93 0.22 1.0\n O O23 1 0.17 0.7 0.91 1.0\n O O24 1 0.16 0.94 0.19 1.0\n O O25 1 0.59 0.69 0.94 1.0\n O O26 1 0.13 0.92 0.67 1.0\n O O27 1 0.61 0.92 0.7 1.0\n", "composition": "Cr4Mn8O16", "crystal_llm_rep": "6.1 10.6 6.1\n91 61 107\nMn\n1.00 0.00 0.00\nMn\n0.39 0.06 0.30\nMn\n0.76 0.12 0.62\nMn\n0.38 0.31 0.56\nMn\n0.99 0.50 0.51\nMn\n0.75 0.62 0.12\nMn\n0.36 0.56 0.82\nMn\n0.88 0.81 0.56\nCr\n0.38 0.31 0.06\nCr\n0.88 0.31 0.06\nCr\n0.38 0.81 0.06\nCr\n0.38 0.81 0.56\nO\n0.18 0.20 0.41\nO\n0.63 0.19 0.40\nO\n0.13 0.42 0.18\nO\n0.61 0.42 0.20\nO\n0.14 0.21 0.92\nO\n0.62 0.20 0.95\nO\n0.12 0.44 0.73\nO\n0.57 0.43 0.72\nO\n0.62 0.70 0.46\nO\n0.14 0.71 0.42\nO\n0.58 0.93 0.22\nO\n0.17 0.70 0.91\nO\n0.16 0.94 0.19\nO\n0.59 0.69 0.94\nO\n0.13 0.92 0.67\nO\n0.61 0.92 0.70", "composition_energy": 1.1240000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08023", "zmatrix": "Fe\nFe 1 4.0\nP 1 3.5 2 59\nP 1 2.2 2 88 3 -113\nP 2 2.3 4 56 1 -103\nP 3 3.1 2 69 1 -94\nP 5 2.2 1 33 4 114\nP 3 2.2 2 33 1 28\nP 2 2.2 6 26 8 134\nP 4 2.2 5 55 8 -115", "atoms_params": {}, "local_env": "C222_1\nFe (2b) [P][Fe]([P])([P])([P])([P])[P]\nP (4c) [P][Fe][P]([Fe][P])([P])[P]\nP (4c) [P][P]([Fe])([P])[P]", "cif_p1": "data_FeP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.53\n_cell_length_c 5.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 116.07\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeP4\n_chemical_formula_sum 'Fe2 P8'\n_cell_volume 141.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.17 0.75 0.35 1.0\n Fe Fe1 1 0.83 0.25 0.65 1.0\n P P2 1 0.0 0.13 0.37 1.0\n P P3 1 0.31 0.8 0.04 1.0\n P P4 1 1.0 0.63 0.63 1.0\n P P5 1 0.27 0.2 0.96 1.0\n P P6 1 0.64 0.87 0.63 1.0\n P P7 1 0.36 0.37 0.37 1.0\n P P8 1 0.69 0.3 0.96 1.0\n P P9 1 0.73 0.7 0.04 1.0\n", "composition": "Fe2P8", "crystal_llm_rep": "5.0 5.5 5.7\n90 116 90\nFe\n0.17 0.75 0.35\nFe\n0.83 0.25 0.65\nP\n0.00 0.13 0.37\nP\n0.31 0.80 0.04\nP\n1.00 0.63 0.63\nP\n0.27 0.20 0.96\nP\n0.64 0.87 0.63\nP\n0.36 0.37 0.37\nP\n0.69 0.30 0.96\nP\n0.73 0.70 0.04", "composition_energy": 2.466, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08025", "zmatrix": "Dy\nDy 1 3.7\nDy 2 3.8 1 85\nDy 3 3.7 2 85 1 -180\nAl 3 3.3 4 119 1 -123\nAl 1 3.0 2 56 3 50\nAl 4 3.2 3 62 5 1\nAl 2 3.0 4 37 3 99\nO 6 1.9 5 14 3 -21\nO 8 1.9 6 14 2 84\nO 2 2.5 10 76 8 -106\nO 6 1.9 2 46 1 57\nO 2 2.3 1 42 11 -60\nO 3 2.3 12 66 9 97\nO 8 1.9 2 50 11 -56\nO 7 1.9 3 37 4 -57\nO 8 1.9 3 37 4 57\nO 3 2.5 14 68 16 25\nO 3 2.5 14 68 17 -25\nO 2 2.3 19 55 17 88", "atoms_params": {}, "local_env": "Pnma\nAl (4b) [O][Al]([O])([O])([O])([O])[O]\nO (4c) [Dy][Dy]1[Al]O[Al]1\nDy (4c) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nO (8d) O1[Al]2[Dy]3[Al]41[Dy]2[Dy]34", "cif_p1": "data_DyAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.38\n_cell_length_c 7.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyAlO3\n_chemical_formula_sum 'Dy4 Al4 O12'\n_cell_volume 209.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.01 0.95 0.75 1.0\n Dy Dy1 1 0.49 0.45 0.75 1.0\n Dy Dy2 1 0.51 0.55 0.25 1.0\n Dy Dy3 1 0.99 0.05 0.25 1.0\n Al Al4 1 0.0 0.5 0.0 1.0\n Al Al5 1 0.0 0.5 0.5 1.0\n Al Al6 1 0.5 0.0 0.0 1.0\n Al Al7 1 0.5 0.0 0.5 1.0\n O O8 1 0.09 0.48 0.25 1.0\n O O9 1 0.21 0.21 0.55 1.0\n O O10 1 0.21 0.21 0.95 1.0\n O O11 1 0.29 0.71 0.55 1.0\n O O12 1 0.29 0.71 0.95 1.0\n O O13 1 0.41 0.98 0.25 1.0\n O O14 1 0.59 0.02 0.75 1.0\n O O15 1 0.71 0.29 0.05 1.0\n O O16 1 0.71 0.29 0.45 1.0\n O O17 1 0.79 0.79 0.05 1.0\n O O18 1 0.79 0.79 0.45 1.0\n O O19 1 0.91 0.52 0.75 1.0\n", "composition": "Al4Dy4O12", "crystal_llm_rep": "5.2 5.4 7.4\n90 90 90\nDy\n0.01 0.95 0.75\nDy\n0.49 0.45 0.75\nDy\n0.51 0.55 0.25\nDy\n0.99 0.05 0.25\nAl\n0.00 0.50 0.00\nAl\n0.00 0.50 0.50\nAl\n0.50 0.00 0.00\nAl\n0.50 0.00 0.50\nO\n0.09 0.48 0.25\nO\n0.21 0.21 0.55\nO\n0.21 0.21 0.95\nO\n0.29 0.71 0.55\nO\n0.29 0.71 0.95\nO\n0.41 0.98 0.25\nO\n0.59 0.02 0.75\nO\n0.71 0.29 0.05\nO\n0.71 0.29 0.45\nO\n0.79 0.79 0.05\nO\n0.79 0.79 0.45\nO\n0.91 0.52 0.75", "composition_energy": 2.7680000000000007, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08028", "zmatrix": "Sr\nSr 1 4.1\nHf 1 3.6 2 55\nHf 2 3.6 1 55 3 89\nO 4 2.1 3 12 2 46\nO 3 2.1 5 90 2 -53\nO 3 2.1 1 54 2 60\nO 1 2.9 7 90 3 90\nO 3 2.1 1 47 7 132\nO 3 2.1 7 90 9 -90", "atoms_params": {}, "local_env": "P4/mbm\nO (2a) O1[Hf]234[Sr][Hf]1([Sr]2)([Sr]3)[Sr]4\nHf (2b) [O][Hf]([O])([O])([O])([O])[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (4h) O1[Hf]2[Sr][Hf]1[Sr]2", "cif_p1": "data_SrHfO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 5.78\n_cell_length_c 5.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHfO3\n_chemical_formula_sum 'Sr2 Hf2 O6'\n_cell_volume 139.27\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.0 0.5 0.0 1.0\n Sr Sr9 1 0.0 1.0 0.5 1.0\n Hf Hf2 1 0.5 0.5 0.5 1.0\n Hf Hf7 1 0.5 1.0 0.0 1.0\n O O0 1 0.5 0.8 0.3 1.0\n O O1 1 0.5 0.7 0.8 1.0\n O O3 1 0.0 0.5 0.5 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.5 0.3 0.2 1.0\n O O6 1 0.5 0.2 0.7 1.0\n", "composition": "Hf2O6Sr2", "crystal_llm_rep": "4.2 5.8 5.8\n90 90 90\nSr\n0.00 0.50 0.00\nSr\n0.00 1.00 0.50\nHf\n0.50 0.50 0.50\nHf\n0.50 1.00 0.00\nO\n0.50 0.80 0.30\nO\n0.50 0.70 0.80\nO\n0.00 0.50 0.50\nO\n0.00 0.00 0.00\nO\n0.50 0.30 0.20\nO\n0.50 0.20 0.70", "composition_energy": 0.9740000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08044", "zmatrix": "Mg\nMg 1 10.3\nGe 2 4.0 1 43\nGe 1 4.0 3 62 2 112\nP 3 2.4 2 91 4 52\nP 4 2.4 1 38 5 -141\nP 4 2.4 6 109 5 -3\nP 3 2.4 5 109 7 -32", "atoms_params": {}, "local_env": "I-42d\nMg (2a) [P][Mg][P].[P].[P]\nGe (2b) [P][Ge]([P])([P])[P]\nP (4d) [Mg][P]([Ge])([Ge])[Mg]", "cif_p1": "data_MgGeP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.19\n_cell_length_b 10.62\n_cell_length_c 6.76\n_cell_angle_alpha 29.52\n_cell_angle_beta 52.73\n_cell_angle_gamma 39.55\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgGeP2\n_chemical_formula_sum 'Mg2 Ge2 P4'\n_cell_volume 180.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg2 1 1.0 0.0 0.0 1.0\n Mg Mg3 1 0.75 0.5 1.0 1.0\n Ge Ge0 1 0.5 1.0 0.0 1.0\n Ge Ge1 1 0.25 0.5 0.0 1.0\n P P4 1 0.15 0.97 0.28 1.0\n P P5 1 0.6 0.03 0.22 1.0\n P P6 1 0.37 0.47 0.28 1.0\n P P7 1 0.87 0.53 0.22 1.0\n", "composition": "Ge2Mg2P4", "crystal_llm_rep": "8.2 10.6 6.8\n29 52 39\nMg\n1.00 0.00 0.00\nMg\n0.75 0.50 1.00\nGe\n0.50 1.00 0.00\nGe\n0.25 0.50 0.00\nP\n0.15 0.97 0.28\nP\n0.60 0.03 0.22\nP\n0.37 0.47 0.28\nP\n0.87 0.53 0.22", "composition_energy": 2.1999999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08052", "zmatrix": "K\nCu 1 3.9\nCu 1 3.9 2 137\nCu 3 2.8 1 69 2 81\nCu 2 2.8 1 69 3 81\nSe 2 2.4 5 54 1 69\nSe 3 2.4 4 54 1 69\nSe 2 2.6 5 56 6 176", "atoms_params": {}, "local_env": "P4/mmm\nSe (1c) [Cu]1[Cu][Cu]2[Cu]1[Se]2.[Cu]1[Cu][Cu][Cu]1\nK (1d) [K][Se].[K][Se].[K][Se].[K][Se].[K][Se].[Se].[Se].[Se]\nSe (2g) [Cu]1[Cu][Cu]2[Cu]1[Se]2\nCu (4i) [Cu]1[Se][Cu]2[Cu@@]3([Se]1)[Se][Cu]3[Se]2.[Cu].[Cu]", "cif_p1": "data_KCu4Se3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 9.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCu4Se3\n_chemical_formula_sum 'K1 Cu4 Se3'\n_cell_volume 158.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.5 0.0 0.16 1.0\n Cu Cu2 1 0.0 0.5 0.84 1.0\n Cu Cu3 1 0.5 0.0 0.84 1.0\n Cu Cu4 1 0.0 0.5 0.16 1.0\n Se Se5 1 0.0 0.0 0.3 1.0\n Se Se6 1 0.0 0.0 0.7 1.0\n Se Se7 1 0.5 0.5 0.0 1.0\n", "composition": "Cu4KSe3", "crystal_llm_rep": "4.0 4.0 9.9\n90 90 90\nK\n0.50 0.50 0.50\nCu\n0.50 0.00 0.16\nCu\n0.00 0.50 0.84\nCu\n0.50 0.00 0.84\nCu\n0.00 0.50 0.16\nSe\n0.00 0.00 0.30\nSe\n0.00 0.00 0.70\nSe\n0.50 0.50 0.00", "composition_energy": 0.9279999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08062", "zmatrix": "Ti\nTi 1 5.4\nAl 1 3.0 2 29\nAl 3 3.0 2 60 1 0\nAl 2 3.1 3 75 4 -173\nAl 1 3.1 4 75 3 173\nO 4 1.9 3 42 1 -53\nO 3 1.9 4 42 2 53\nO 5 1.9 2 43 8 -111\nO 6 1.9 1 43 7 111\nO 1 1.8 3 38 7 180\nO 2 1.8 4 38 8 -180\nO 1 2.0 4 42 6 -31\nO 2 2.0 5 42 3 -31\nO 1 1.8 10 80 11 0\nO 2 1.8 9 80 12 0", "atoms_params": {}, "local_env": "Cmcm\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (2c) [Ti]O[Ti].[Al].[Al]\nO (4f) [Al]O[Al].[Al][Ti]\nAl (4f) [O][Al]([O])([O])([O])([O])[O]\nO (4f) [O][Ti]O[Al].[Al]", "cif_p1": "data_TiAl2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 5.06\n_cell_length_c 9.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 110.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAl2O5\n_chemical_formula_sum 'Ti2 Al4 O10'\n_cell_volume 167.29\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti14 1 0.18 0.37 0.75 1.0\n Ti Ti15 1 0.82 0.63 0.25 1.0\n Al Al10 1 0.14 0.28 0.44 1.0\n Al Al11 1 0.86 0.72 0.56 1.0\n Al Al12 1 0.14 0.28 0.06 1.0\n Al Al13 1 0.86 0.72 0.94 1.0\n O O0 1 0.31 0.62 0.57 1.0\n O O1 1 0.69 0.38 0.43 1.0\n O O2 1 0.69 0.38 0.07 1.0\n O O3 1 0.31 0.62 0.93 1.0\n O O4 1 0.04 0.09 0.62 1.0\n O O5 1 0.96 0.91 0.38 1.0\n O O6 1 0.76 0.53 0.75 1.0\n O O7 1 0.24 0.47 0.25 1.0\n O O8 1 0.04 0.09 0.88 1.0\n O O9 1 0.96 0.91 0.12 1.0\n", "composition": "Al4O10Ti2", "crystal_llm_rep": "3.6 5.1 9.8\n90 90 110\nTi\n0.18 0.37 0.75\nTi\n0.82 0.63 0.25\nAl\n0.14 0.28 0.44\nAl\n0.86 0.72 0.56\nAl\n0.14 0.28 0.06\nAl\n0.86 0.72 0.94\nO\n0.31 0.62 0.57\nO\n0.69 0.38 0.43\nO\n0.69 0.38 0.07\nO\n0.31 0.62 0.93\nO\n0.04 0.09 0.62\nO\n0.96 0.91 0.38\nO\n0.76 0.53 0.75\nO\n0.24 0.47 0.25\nO\n0.04 0.09 0.88\nO\n0.96 0.91 0.12", "composition_energy": 2.6540000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08068", "zmatrix": "V\nV 1 2.9\nNi 2 3.0 1 95\nSe 1 2.7 2 138 3 56\nSe 2 2.7 3 108 1 -144\nSe 1 2.4 2 53 5 -20\nSe 2 2.4 1 53 3 -36", "atoms_params": {}, "local_env": "C2/m\nNi (1a) [Se][Ni]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Se]1[Ni][V]2[V]([Ni]1)[Se][V][Se]2\nV (2i) [Se][V]12([Se])([Se])[Se][V][V]([Se]1)[Se]2\nSe (2i) [Se][V]1[V@]2([V@@]1([Se]2)[Ni])[Se].[Se]", "cif_p1": "data_V2NiSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 6.19\n_cell_length_c 6.7\n_cell_angle_alpha 115.83\n_cell_angle_beta 104.69\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2NiSe4\n_chemical_formula_sum 'V2 Ni1 Se4'\n_cell_volume 121.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.75 0.69 0.49 1.0\n V V1 1 0.25 0.31 0.51 1.0\n Ni Ni2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.64 0.98 0.28 1.0\n Se Se4 1 0.36 0.02 0.72 1.0\n Se Se5 1 0.9 0.55 0.79 1.0\n Se Se6 1 0.1 0.45 0.21 1.0\n", "composition": "NiSe4V2", "crystal_llm_rep": "3.4 6.2 6.7\n115 104 90\nV\n0.75 0.69 0.49\nV\n0.25 0.31 0.51\nNi\n0.00 0.00 0.00\nSe\n0.64 0.98 0.28\nSe\n0.36 0.02 0.72\nSe\n0.90 0.55 0.79\nSe\n0.10 0.45 0.21", "composition_energy": 1.2109999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08070", "zmatrix": "Tl\nIn 1 11.3\nS 2 6.1 1 180\nS 1 5.2 2 0 3 90", "atoms_params": {}, "local_env": "R-3m\nTl (1a) [S].[S].[S].[S].[S].[S].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl].[Tl]\nIn (1b) [S][In]([S])[S].[S].[S].[S]\nS (2c) [In][S]([In])[In].[Tl].[Tl].[Tl]", "cif_p1": "data_TlInS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.86\n_cell_length_b 7.86\n_cell_length_c 7.86\n_cell_angle_alpha 28.8\n_cell_angle_beta 28.8\n_cell_angle_gamma 28.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlInS2\n_chemical_formula_sum 'Tl1 In1 S2'\n_cell_volume 99.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl3 1 0.0 0.0 0.0 1.0\n In In2 1 0.5 0.5 0.5 1.0\n S S0 1 0.77 0.77 0.77 1.0\n S S1 1 0.23 0.23 0.23 1.0\n", "composition": "InS2Tl", "crystal_llm_rep": "7.9 7.9 7.9\n28 28 28\nTl\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nS\n0.77 0.77 0.77\nS\n0.23 0.23 0.23", "composition_energy": 1.827, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08072", "zmatrix": "In\nIn 1 3.6\nIn 1 4.3 2 90\nIn 1 4.3 2 90 3 90\nTe 3 2.9 1 123 4 49\nTe 4 2.9 1 57 3 -49\nTe 3 2.9 2 34 1 -103\nTe 4 2.9 2 34 1 -103", "atoms_params": {}, "local_env": "I4/mcm\nIn (2a) [In].[In].[In].[Te].[Te].[Te].[Te].[Te].[Te].[Te].[Te]\nIn (2b) [Te][In]([Te])[Te].[Te]\nTe (4h) [In][Te][In].[In].[In].[In].[In].[Te].[Te]", "cif_p1": "data_InTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.09\n_cell_length_b 7.09\n_cell_length_c 7.09\n_cell_angle_alpha 105.05\n_cell_angle_beta 105.05\n_cell_angle_gamma 118.72\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InTe\n_chemical_formula_sum 'In4 Te4'\n_cell_volume 268.95\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.25 0.25 0.0 1.0\n In In1 1 0.75 0.75 0.0 1.0\n In In2 1 0.75 0.25 0.5 1.0\n In In3 1 0.25 0.75 0.5 1.0\n Te Te4 1 0.68 0.18 0.86 1.0\n Te Te5 1 0.18 0.32 0.5 1.0\n Te Te6 1 0.82 0.68 0.5 1.0\n Te Te7 1 0.32 0.82 0.14 1.0\n", "composition": "In4Te4", "crystal_llm_rep": "7.1 7.1 7.1\n105 105 118\nIn\n0.25 0.25 0.00\nIn\n0.75 0.75 0.00\nIn\n0.75 0.25 0.50\nIn\n0.25 0.75 0.50\nTe\n0.68 0.18 0.86\nTe\n0.18 0.32 0.50\nTe\n0.82 0.68 0.50\nTe\n0.32 0.82 0.14", "composition_energy": 3.9880000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08074", "zmatrix": "Y\nY 1 3.7\nY 1 3.7 2 152\nAl 3 3.2 1 56 2 -50\nAl 1 3.2 4 96 2 103\nAl 4 2.9 2 25 1 159\nPd 5 2.8 6 30 1 110\nPd 4 2.7 6 56 1 -69\nPd 5 2.8 4 30 1 -110", "atoms_params": {}, "local_env": "P-62m\nPd (1b) [Al]12[Y]34[Al]5[Y]61[Al]1[Pd]7825[Al]3[Y]1([Al]47)[Al]68\nPd (2c) [Y]1234[Al]567[Y]89%102[Al]2%111[Y]1%124[Y]4%1335[Pd]3682[Y]2794[Y]%10%111[Al]%12%1332\nAl (3f) [Al]12345[Pd]678[Y]9%10%114[Pd]4%121[Y]1569[Y]567[Pd]793[Y]341[Y]1%11%12[Pd]42([Y]8%105[Al]694)[Al]731\nY (3g) [Al]1[Pd]2[Al][Pd]345[Y]672([Pd]1[Al]3)[Al]([Pd]6[Al]5)[Pd]7[Al]4", "cif_p1": "data_YAlPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.17\n_cell_length_b 7.17\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAlPd\n_chemical_formula_sum 'Y3 Al3 Pd3'\n_cell_volume 181.51\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y3 1 0.42 0.42 0.5 1.0\n Y Y4 1 0.58 0.0 0.5 1.0\n Y Y5 1 0.0 0.58 0.5 1.0\n Al Al0 1 0.0 0.24 0.0 1.0\n Al Al1 1 0.76 0.76 0.0 1.0\n Al Al2 1 0.24 0.0 0.0 1.0\n Pd Pd6 1 0.67 0.33 0.0 1.0\n Pd Pd7 1 0.0 0.0 0.5 1.0\n Pd Pd8 1 0.33 0.67 0.0 1.0\n", "composition": "Al3Pd3Y3", "crystal_llm_rep": "7.2 7.2 4.1\n90 90 119\nY\n0.42 0.42 0.50\nY\n0.58 0.00 0.50\nY\n0.00 0.58 0.50\nAl\n0.00 0.24 0.00\nAl\n0.76 0.76 0.00\nAl\n0.24 0.00 0.00\nPd\n0.67 0.33 0.00\nPd\n0.00 0.00 0.50\nPd\n0.33 0.67 0.00", "composition_energy": 1.875, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08084", "zmatrix": "K\nIn 1 6.7\nIn 2 3.2 1 76\nIn 3 3.2 2 60 1 -33\nIn 4 3.2 3 63 1 0\nIn 2 3.3 4 100 3 156\nIn 5 3.3 3 60 4 -126\nIn 4 3.2 5 60 2 57\nIn 8 3.2 6 58 4 82\nIn 7 3.2 5 58 1 0\nNi 10 2.6 4 30 5 106\nNi 9 2.6 4 30 2 -44", "atoms_params": {}, "local_env": "P6/mmm\nK (1a) [K][In]1=[In][In]=[In][In]=[In]1.[K][In]1=[In][In]=[In]([In]=[In]1)[K]\nNi (2c) [In][In]([Ni]12([In])([In])[In]3[In]1[In][In]23)[In]\nIn (3f) [In]1[In][Ni]234[In]5[Ni]1([In][In]3)([In][In]2)[In][In]45\nIn (6m) [K][In]1[In][Ni]234[In]5[In]1[Ni]15([In]3)[In]4[In]1[In][In]2.[K]", "cif_p1": "data_KIn9Ni2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.84\n_cell_length_b 8.84\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KIn9Ni2\n_chemical_formula_sum 'K1 In9 Ni2'\n_cell_volume 295.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n In In1 1 0.79 0.58 0.5 1.0\n In In2 1 0.58 0.79 0.5 1.0\n In In3 1 0.5 0.5 0.0 1.0\n In In4 1 0.21 0.42 0.5 1.0\n In In5 1 0.79 0.21 0.5 1.0\n In In6 1 0.21 0.79 0.5 1.0\n In In7 1 0.42 0.21 0.5 1.0\n In In8 1 0.5 0.0 0.0 1.0\n In In9 1 0.0 0.5 0.0 1.0\n Ni Ni10 1 0.33 0.67 0.0 1.0\n Ni Ni11 1 0.67 0.33 0.0 1.0\n", "composition": "In9KNi2", "crystal_llm_rep": "8.8 8.8 4.4\n90 90 120\nK\n0.00 0.00 0.00\nIn\n0.79 0.58 0.50\nIn\n0.58 0.79 0.50\nIn\n0.50 0.50 0.00\nIn\n0.21 0.42 0.50\nIn\n0.79 0.21 0.50\nIn\n0.21 0.79 0.50\nIn\n0.42 0.21 0.50\nIn\n0.50 0.00 0.00\nIn\n0.00 0.50 0.00\nNi\n0.33 0.67 0.00\nNi\n0.67 0.33 0.00", "composition_energy": 5.456, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08086", "zmatrix": "K\nK 1 5.7\nK 2 3.5 1 68\nK 3 3.1 1 36 2 180\nLi 4 3.0 3 59 1 71\nLi 3 3.0 4 59 2 18\nLi 4 3.0 3 59 5 90\nLi 3 3.0 4 59 7 -90\nO 5 1.9 6 19 4 140\nO 7 1.9 5 18 4 139\nO 8 1.9 7 19 3 -140\nO 6 1.9 8 18 3 -139", "atoms_params": {}, "local_env": "Cmce\nK (4d) [Li]O[K].[Li]O[K].[Li]O[K].[Li][O].[Li][O].[Li][O].[K].[K].[K]\nO (4f) [Li]O[Li].[Li]\nLi (4f) [Li][O].[Li][O].[O]", "cif_p1": "data_KLiO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.45\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiO\n_chemical_formula_sum 'K4 Li4 O4'\n_cell_volume 185.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.18 0.82 0.0 1.0\n K K1 1 0.82 0.18 0.0 1.0\n K K2 1 0.68 0.32 0.5 1.0\n K K3 1 0.32 0.68 0.5 1.0\n Li Li4 1 0.13 0.13 0.37 1.0\n Li Li5 1 0.63 0.63 0.13 1.0\n Li Li6 1 0.37 0.37 0.87 1.0\n Li Li7 1 0.87 0.87 0.63 1.0\n O O8 1 0.33 0.33 0.17 1.0\n O O9 1 0.17 0.17 0.67 1.0\n O O10 1 0.67 0.67 0.83 1.0\n O O11 1 0.83 0.83 0.33 1.0\n", "composition": "K4Li4O4", "crystal_llm_rep": "5.5 5.5 6.5\n90 90 107\nK\n0.18 0.82 0.00\nK\n0.82 0.18 0.00\nK\n0.68 0.32 0.50\nK\n0.32 0.68 0.50\nLi\n0.13 0.13 0.37\nLi\n0.63 0.63 0.13\nLi\n0.37 0.37 0.87\nLi\n0.87 0.87 0.63\nO\n0.33 0.33 0.17\nO\n0.17 0.17 0.67\nO\n0.67 0.67 0.83\nO\n0.83 0.83 0.33", "composition_energy": 0.48, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08095", "zmatrix": "Ca\nCa 1 4.0\nCa 2 4.3 1 90\nCa 3 4.0 1 47 2 180\nC 1 3.2 4 48 2 79\nC 4 3.2 5 105 3 -129\nC 2 3.2 3 48 1 33\nC 4 3.2 6 75 7 -51\nO 7 1.3 2 43 3 6\nO 3 2.4 4 33 9 -157\nO 5 1.3 1 43 4 -6\nO 4 2.4 11 83 6 -77\nO 6 1.3 4 40 12 89\nO 6 1.3 13 119 12 38\nO 7 1.3 9 119 4 44\nO 7 1.3 9 119 15 -179\nO 6 1.3 14 119 13 179\nO 12 2.3 1 34 11 -155\nO 10 2.3 17 58 3 55\nO 8 1.3 4 43 6 41", "atoms_params": {}, "local_env": "Pnma\nCa (4a) [O][Ca][O].[O].[O].[O].[O]\nO (4c) [C]=O\nC (4c) [O]C(=O)[O]\nO (8d) [C]=O", "cif_p1": "data_CaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 6.66\n_cell_length_c 8.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCO3\n_chemical_formula_sum 'Ca4 C4 O12'\n_cell_volume 258.23\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.0 1.0\n Ca Ca1 1 0.0 0.0 0.0 1.0\n Ca Ca2 1 0.0 0.0 0.5 1.0\n Ca Ca3 1 0.5 0.5 0.5 1.0\n C C4 1 0.03 0.64 0.25 1.0\n C C5 1 0.53 0.86 0.75 1.0\n C C6 1 0.47 0.14 0.25 1.0\n C C7 1 0.97 0.36 0.75 1.0\n O O8 1 0.22 0.05 0.25 1.0\n O O9 1 0.1 0.32 0.62 1.0\n O O10 1 0.28 0.55 0.25 1.0\n O O11 1 0.9 0.68 0.38 1.0\n O O12 1 0.4 0.82 0.62 1.0\n O O13 1 0.78 0.95 0.75 1.0\n O O14 1 0.6 0.18 0.38 1.0\n O O15 1 0.6 0.18 0.12 1.0\n O O16 1 0.4 0.82 0.88 1.0\n O O17 1 0.9 0.68 0.12 1.0\n O O18 1 0.1 0.32 0.88 1.0\n O O19 1 0.72 0.45 0.75 1.0\n", "composition": "C4Ca4O12", "crystal_llm_rep": "4.5 6.7 8.5\n90 90 90\nCa\n0.50 0.50 0.00\nCa\n0.00 0.00 0.00\nCa\n0.00 0.00 0.50\nCa\n0.50 0.50 0.50\nC\n0.03 0.64 0.25\nC\n0.53 0.86 0.75\nC\n0.47 0.14 0.25\nC\n0.97 0.36 0.75\nO\n0.22 0.05 0.25\nO\n0.10 0.32 0.62\nO\n0.28 0.55 0.25\nO\n0.90 0.68 0.38\nO\n0.40 0.82 0.62\nO\n0.78 0.95 0.75\nO\n0.60 0.18 0.38\nO\n0.60 0.18 0.12\nO\n0.40 0.82 0.88\nO\n0.90 0.68 0.12\nO\n0.10 0.32 0.88\nO\n0.72 0.45 0.75", "composition_energy": 2.0920000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08100", "zmatrix": "Pu\nSi 1 3.0\nSi 2 2.4 1 67", "atoms_params": {}, "local_env": "P6/mmm\nPu (1a) [Si]1=[Si][Si]=[Si]2[Si](=[Si]1)[Pu]1342[Si]2[Si]4[Si][Si]3[Si]1[Si]2\nSi (2d) [Pu]1234[Pu]567[Si]891[Pu]1%104[Pu]4%11%123[Si]325[Pu]2574[Pu]4681[Si]9%1132[Si]%10%1254", "cif_p1": "data_PuSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PuSi2\n_chemical_formula_sum 'Pu1 Si2'\n_cell_volume 55.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pu Pu2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.67 0.33 0.5 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n", "composition": "PuSi2", "crystal_llm_rep": "4.1 4.1 3.9\n90 90 120\nPu\n0.00 0.00 0.00\nSi\n0.67 0.33 0.50\nSi\n0.33 0.67 0.50", "composition_energy": 0.2867572815533981, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08103", "zmatrix": "Mg\nMg 1 9.9\nMg 1 3.0 2 32\nMg 2 3.0 3 22 1 133\nH 4 2.7 3 41 2 0\nH 5 1.9 3 54 4 -78\nO 2 2.1 4 45 5 90\nO 1 2.1 3 45 6 90\nO 6 1.0 3 41 5 127\nO 5 1.0 4 41 6 127\nO 1 2.1 8 89 3 -89", "atoms_params": {}, "local_env": "P-3m1\nO (1a) [Mg][Mg][Mg]O[Mg][Mg][Mg]\nMg (2c) [O][Mg][O].[O].[O].[O].[O]\nO (2d) O1[Mg][Mg][Mg]1.[Mg][Mg][Mg]\nH (2d) [OH]\nO (2d) [OH]\nMg (2d) [O][Mg][O].[O].[O].[O].[O]", "cif_p1": "data_Mg4H2O5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 3.06\n_cell_length_c 12.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg4H2O5\n_chemical_formula_sum 'Mg4 H2 O5'\n_cell_volume 98.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg7 1 0.33 0.67 0.1 1.0\n Mg Mg8 1 0.67 0.33 0.9 1.0\n Mg Mg9 1 0.0 0.0 0.3 1.0\n Mg Mg10 1 0.0 0.0 0.7 1.0\n H H0 1 0.67 0.33 0.53 1.0\n H H1 1 0.33 0.67 0.47 1.0\n O O2 1 0.33 0.67 0.8 1.0\n O O3 1 0.67 0.33 0.2 1.0\n O O4 1 0.33 0.67 0.39 1.0\n O O5 1 0.67 0.33 0.61 1.0\n O O6 1 0.0 0.0 0.0 1.0\n", "composition": "H2Mg4O5", "crystal_llm_rep": "3.1 3.1 12.2\n90 90 119\nMg\n0.33 0.67 0.10\nMg\n0.67 0.33 0.90\nMg\n0.00 0.00 0.30\nMg\n0.00 0.00 0.70\nH\n0.67 0.33 0.53\nH\n0.33 0.67 0.47\nO\n0.33 0.67 0.80\nO\n0.67 0.33 0.20\nO\n0.33 0.67 0.39\nO\n0.67 0.33 0.61\nO\n0.00 0.00 0.00", "composition_energy": 0.8320000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08107", "zmatrix": "Sr\nSr 1 3.9\nTl 1 3.7 2 135\nCu 1 3.3 2 54 3 0\nO 3 2.1 4 0 1 0\nO 4 2.5 2 54 5 -180\nO 4 1.9 1 55 2 59\nO 1 2.6 3 45 5 180\nO 4 1.9 7 90 1 46", "atoms_params": {}, "local_env": "Pmmm\nTl (1a) [O][Tl][O].[O].[O].[O].[O]\nCu (1c) [O][Cu]([O])([O])[O].[O].[O]\nO (1d) [Cu]O[Cu]\nO (1f) O1[Sr][Tl][Sr]1.[Tl].[Tl].[Tl]\nO (1g) [Cu]O[Cu]\nO (2q) [Sr][Cu]12[Sr]O[Tl]([Sr]1)[Sr]2\nSr (2t) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]", "cif_p1": "data_Sr2TlCuO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.74\n_cell_length_c 9.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2TlCuO5\n_chemical_formula_sum 'Sr2 Tl1 Cu1 O5'\n_cell_volume 127.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.29 1.0\n Sr Sr1 1 0.5 0.5 0.71 1.0\n Tl Tl2 1 0.0 0.0 0.0 1.0\n Cu Cu3 1 0.0 0.0 0.5 1.0\n O O4 1 0.0 0.0 0.23 1.0\n O O5 1 0.0 0.0 0.77 1.0\n O O6 1 0.0 0.5 0.5 1.0\n O O7 1 0.5 0.5 0.0 1.0\n O O8 1 0.5 0.0 0.5 1.0\n", "composition": "CuO5Sr2Tl", "crystal_llm_rep": "3.7 3.7 9.1\n90 90 90\nSr\n0.50 0.50 0.29\nSr\n0.50 0.50 0.71\nTl\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nO\n0.00 0.00 0.23\nO\n0.00 0.00 0.77\nO\n0.00 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50", "composition_energy": 1.455, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08111", "zmatrix": "Nd\nB 1 3.2\nB 2 3.2 1 60\nRu 3 2.2 1 69 2 132\nRu 2 2.2 3 43 4 42\nRu 2 2.2 5 78 1 72", "atoms_params": {}, "local_env": "P6/mmm\nNd (1a) [Nd@@]123[Nd]4567[Ru]89%10%11[Ru]%12%13%143[Ru]3%15%164[Ru]4%17%186[Ru]6%19%205[Ru]5%21%222[Ru]2%23%24%25[Nd]%26%27%281[Ru]145([Ru]43%27([Ru]3%12%26([Ru]9%23%28([B@@]%10%143)[B@]%11%25[Ru]7862[B@]%19%21%24)[B@@]%13%154)[B@@]%16%181)[B@@]%17%20%22\nB (2c) [Ru]12[Ru]3[Ru@@]45[Ru@@]62[Ru@@]21[Ru@@]34[B@]562\nRu (3g) [Ru]12B3[Ru]42B1[Ru]1234B3[Ru]42B1[Ru]34", "cif_p1": "data_NdB2Ru3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdB2Ru3\n_chemical_formula_sum 'Nd1 B2 Ru3'\n_cell_volume 81.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd5 1 0.0 0.0 0.0 1.0\n B B0 1 0.33 0.67 0.0 1.0\n B B1 1 0.67 0.33 0.0 1.0\n Ru Ru2 1 0.5 0.0 0.5 1.0\n Ru Ru3 1 0.5 0.5 0.5 1.0\n Ru Ru4 1 0.0 0.5 0.5 1.0\n", "composition": "B2NdRu3", "crystal_llm_rep": "5.6 5.6 3.0\n90 90 119\nNd\n0.00 0.00 0.00\nB\n0.33 0.67 0.00\nB\n0.67 0.33 0.00\nRu\n0.50 0.00 0.50\nRu\n0.50 0.50 0.50\nRu\n0.00 0.50 0.50", "composition_energy": 0.538, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-08115", "zmatrix": "Zn\nZn 1 4.1\nGe 2 3.9 1 121\nSe 2 2.5 3 88 1 89\nSe 1 4.4 4 97 2 -133\nSe 4 4.1 3 64 2 -108\nSe 6 4.1 3 66 4 147", "atoms_params": {}, "local_env": "I-42m\nGe (1b) [Se][Ge]([Se])([Se])[Se]\nZn (2d) [Se][Zn]([Se])([Se])[Se]\nSe (4i) [Zn][Se][Ge].[Zn]", "cif_p1": "data_Zn2GeSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.17\n_cell_length_b 10.59\n_cell_length_c 6.75\n_cell_angle_alpha 29.52\n_cell_angle_beta 52.76\n_cell_angle_gamma 39.56\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2GeSe4\n_chemical_formula_sum 'Zn2 Ge1 Se4'\n_cell_volume 179.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn5 1 0.0 0.0 1.0 1.0\n Zn Zn6 1 0.5 0.0 1.0 1.0\n Ge Ge0 1 0.25 0.5 1.0 1.0\n Se Se1 1 0.39 0.5 0.23 1.0\n Se Se2 1 0.11 0.0 0.26 1.0\n Se Se3 1 0.88 0.5 0.23 1.0\n Se Se4 1 0.62 1.0 0.27 1.0\n", "composition": "GeSe4Zn2", "crystal_llm_rep": "8.2 10.6 6.7\n29 52 39\nZn\n0.00 0.00 1.00\nZn\n0.50 0.00 1.00\nGe\n0.25 0.50 1.00\nSe\n0.39 0.50 0.23\nSe\n0.11 0.00 0.26\nSe\n0.88 0.50 0.23\nSe\n0.62 1.00 0.27", "composition_energy": 1.7909999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08122", "zmatrix": "Li\nLi 1 5.6\nMn 1 3.9 2 45\nBr 2 4.9 1 55 3 -135\nBr 3 2.7 1 45 2 -2\nBr 1 2.8 5 93 4 -45\nBr 2 2.8 4 56 5 -122", "atoms_params": {}, "local_env": "Cmmm\nMn (1a) Br[Mn](Br)(Br)(Br)(Br)Br\nLi (2f) [Li]Br.[Br].[Br].[Br].[Br].[Br]\nBr (2h) [Mn]Br.[Li].[Li].[Mn]\nBr (2i) [Mn]Br.[Li].[Li].[Li].[Li]", "cif_p1": "data_Li2MnBr4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 6.83\n_cell_length_c 6.83\n_cell_angle_alpha 109.8\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MnBr4\n_chemical_formula_sum 'Li2 Mn1 Br4'\n_cell_volume 171.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Li Li1 1 0.5 0.0 0.5 1.0\n Mn Mn2 1 0.0 0.0 0.0 1.0\n Br Br3 1 0.5 0.76 0.76 1.0\n Br Br4 1 0.5 0.24 0.24 1.0\n Br Br5 1 0.0 0.76 0.24 1.0\n Br Br6 1 0.0 0.24 0.76 1.0\n", "composition": "Br4Li2Mn", "crystal_llm_rep": "3.9 6.8 6.8\n109 90 90\nLi\n0.50 0.50 0.00\nLi\n0.50 0.00 0.50\nMn\n0.00 0.00 0.00\nBr\n0.50 0.76 0.76\nBr\n0.50 0.24 0.24\nBr\n0.00 0.76 0.24\nBr\n0.00 0.24 0.76", "composition_energy": 1.067, "geometry_energy": 0.42857142857142855}, {"mbid": "mb-log-gvrh-08142", "zmatrix": "Rb\nN 1 3.2\nN 1 3.2 2 61\nN 2 1.2 1 120 3 180", "atoms_params": {}, "local_env": "P4/mmm\nN (1a) [N][N][N]\nRb (1d) [N][Rb].[N].[N].[N].[N].[N].[N].[N]\nN (2g) N#N", "cif_p1": "data_RbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.61\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbN3\n_chemical_formula_sum 'Rb1 N3'\n_cell_volume 85.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.5 0.5 0.5 1.0\n N N1 1 0.21 0.0 0.0 1.0\n N N2 1 0.79 0.0 0.0 1.0\n N N3 1 0.0 0.0 0.0 1.0\n", "composition": "N3Rb", "crystal_llm_rep": "5.6 3.9 3.9\n90 90 90\nRb\n0.50 0.50 0.50\nN\n0.21 0.00 0.00\nN\n0.79 0.00 0.00\nN\n0.00 0.00 0.00", "composition_energy": 0.24700000000000003, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-08154", "zmatrix": "Ag\nAg 1 3.5\nAg 2 4.5 1 140\nAg 2 2.8 3 51 1 0\nP 3 3.9 2 56 4 100\nP 2 2.5 5 61 3 62\nP 1 3.9 4 56 2 -100\nP 4 2.5 7 61 1 -62\nP 7 2.2 2 32 4 70\nP 8 2.2 7 38 9 149\nP 5 2.2 4 32 2 -70\nP 6 2.2 5 38 11 -149", "atoms_params": {}, "local_env": "P2_1/c\nAg (4e) [Ag][P][Ag]12([P])[P][Ag]2P1[Ag]\nP (4e) [P]P1([P])([Ag])[Ag][Ag]1\nP (4e) [P][P]([Ag])([P])[P]", "cif_p1": "data_AgP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 6.26\n_cell_length_c 7.89\n_cell_angle_alpha 113.31\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgP2\n_chemical_formula_sum 'Ag4 P8'\n_cell_volume 232.08\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag8 1 0.05 0.76 0.9 1.0\n Ag Ag9 1 0.55 0.74 0.6 1.0\n Ag Ag10 1 0.95 0.24 0.1 1.0\n Ag Ag11 1 0.45 0.26 0.4 1.0\n P P0 1 0.41 0.67 0.08 1.0\n P P1 1 0.91 0.83 0.42 1.0\n P P2 1 0.59 0.33 0.92 1.0\n P P3 1 0.09 0.17 0.58 1.0\n P P4 1 0.77 0.42 0.7 1.0\n P P5 1 0.27 0.08 0.8 1.0\n P P6 1 0.23 0.58 0.3 1.0\n P P7 1 0.73 0.92 0.2 1.0\n", "composition": "Ag4P8", "crystal_llm_rep": "5.1 6.3 7.9\n113 90 90\nAg\n0.05 0.76 0.90\nAg\n0.55 0.74 0.60\nAg\n0.95 0.24 0.10\nAg\n0.45 0.26 0.40\nP\n0.41 0.67 0.08\nP\n0.91 0.83 0.42\nP\n0.59 0.33 0.92\nP\n0.09 0.17 0.58\nP\n0.77 0.42 0.70\nP\n0.27 0.08 0.80\nP\n0.23 0.58 0.30\nP\n0.73 0.92 0.20", "composition_energy": 2.584, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08161", "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.2 2 60\nSn 1 3.2 2 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nSn (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Sn]1\nMg (3c) [Sn]1[Mg][Mg][Mg][Mg][Sn][Mg][Sn][Mg]1.[Mg]1[Mg][Mg][Sn]1", "cif_p1": "data_Mg3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Sn\n_chemical_formula_sum 'Mg3 Sn1'\n_cell_volume 90.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.5 0.5 0.0 1.0\n Mg Mg1 1 0.5 0.0 0.5 1.0\n Mg Mg2 1 0.0 0.5 0.5 1.0\n Sn Sn3 1 0.0 0.0 0.0 1.0\n", "composition": "Mg3Sn", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nMg\n0.50 0.50 0.00\nMg\n0.50 0.00 0.50\nMg\n0.00 0.50 0.50\nSn\n0.00 0.00 0.00", "composition_energy": 0.8999999999999999, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08164", "zmatrix": "Li\nLi 1 5.6\nMg 2 3.9 1 45\nBr 3 2.7 2 45 1 2\nBr 4 4.1 1 88 2 0\nBr 2 2.8 4 93 5 45\nBr 1 2.8 5 56 4 122", "atoms_params": {}, "local_env": "Cmmm\nMg (1a) Br[Mg]Br.[Br].[Br].[Br].[Br]\nLi (2f) [Li]Br.[Br].[Br].[Br].[Br].[Br]\nBr (2h) [Mg]Br.[Li].[Li].[Mg]\nBr (2i) [Mg]Br.[Li].[Li].[Li].[Li]", "cif_p1": "data_Li2MgBr4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 6.82\n_cell_length_c 6.82\n_cell_angle_alpha 109.58\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2MgBr4\n_chemical_formula_sum 'Li2 Mg1 Br4'\n_cell_volume 170.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Li Li1 1 0.5 0.0 0.5 1.0\n Mg Mg2 1 0.0 0.0 0.0 1.0\n Br Br3 1 0.5 0.24 0.24 1.0\n Br Br4 1 0.5 0.76 0.76 1.0\n Br Br5 1 0.0 0.24 0.76 1.0\n Br Br6 1 0.0 0.76 0.24 1.0\n", "composition": "Br4Li2Mg", "crystal_llm_rep": "3.9 6.8 6.8\n109 90 90\nLi\n0.50 0.50 0.00\nLi\n0.50 0.00 0.50\nMg\n0.00 0.00 0.00\nBr\n0.50 0.24 0.24\nBr\n0.50 0.76 0.76\nBr\n0.00 0.24 0.76\nBr\n0.00 0.76 0.24", "composition_energy": 1.165, "geometry_energy": 0.42857142857142855}, {"mbid": "mb-log-gvrh-08170", "zmatrix": "Ge\nGe 1 13.6\nTe 1 3.0 2 44\nTe 3 4.2 1 91 2 0\nTe 4 3.9 2 22 3 0\nTe 1 3.0 3 91 4 -136\nTe 2 3.0 5 54 4 0\nAs 4 2.9 3 47 1 92\nAs 5 2.9 7 47 2 92", "atoms_params": {}, "local_env": "P-3m1\nTe (1a) [Ge][Te][Ge].[Ge].[Ge].[Ge].[Ge]\nAs (2c) [Te][As]([Te])[Te].[Te].[Te].[Te]\nTe (2d) [As][Te][As].[As].[Te].[Te].[Te]\nTe (2d) [Ge][Te][Ge].[Ge].[As].[As].[As]\nGe (2d) [Te][Ge]([Te])([Te])[Te].[Te].[Te]", "cif_p1": "data_Ge2Te5As2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 16.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2Te5As2\n_chemical_formula_sum 'Ge2 Te5 As2'\n_cell_volume 254.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.33 0.67 0.11 1.0\n Ge Ge1 1 0.67 0.33 0.89 1.0\n Te Te4 1 0.67 0.33 0.21 1.0\n Te Te5 1 0.33 0.67 0.41 1.0\n Te Te6 1 0.67 0.33 0.59 1.0\n Te Te7 1 0.0 0.0 0.0 1.0\n Te Te8 1 0.33 0.67 0.79 1.0\n As As2 1 0.0 0.0 0.32 1.0\n As As3 1 0.0 0.0 0.68 1.0\n", "composition": "As2Ge2Te5", "crystal_llm_rep": "4.2 4.2 17.0\n90 90 119\nGe\n0.33 0.67 0.11\nGe\n0.67 0.33 0.89\nTe\n0.67 0.33 0.21\nTe\n0.33 0.67 0.41\nTe\n0.67 0.33 0.59\nTe\n0.00 0.00 0.00\nTe\n0.33 0.67 0.79\nAs\n0.00 0.00 0.32\nAs\n0.00 0.00 0.68", "composition_energy": 3.366000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08176", "zmatrix": "Ce\nAl 1 3.3\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nO (1b) [Al]O[Al]\nCe (1d) [O][Ce]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (2f) [Al]O[Al]", "cif_p1": "data_CeAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAlO3\n_chemical_formula_sum 'Ce1 Al1 O3'\n_cell_volume 54.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.5 0.5 0.5 1.0\n Al Al1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.0 1.0\n O O4 1 0.0 0.0 0.5 1.0\n", "composition": "AlCeO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCe\n0.50 0.50 0.50\nAl\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.00 0.50", "composition_energy": 0.6980000000000002, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-08180", "zmatrix": "Ca\nCa 1 3.5\nCa 1 3.5 2 60\nCa 2 3.6 1 90 3 128\nCa 4 3.5 1 46 2 180\nCa 4 3.5 5 60 2 -128\nTl 1 3.5 2 60 3 -70\nTl 4 3.5 5 60 6 70", "atoms_params": {}, "local_env": "P6_3/mmc\nTl (2d) [Ca]1[Ca][Ca]1.[Ca][Tl]1[Ca][Ca]1.[Ca][Ca].[Ca][Ca].[Ca][Ca]\nCa (6h) [Ca]1[Tl]2[Ca][Tl]1[Ca]2.[Ca]1[Ca][Ca][Tl]1.[Ca]1[Ca][Ca][Tl]1", "cif_p1": "data_Ca3Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.37\n_cell_length_b 7.37\n_cell_length_c 5.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3Tl\n_chemical_formula_sum 'Ca6 Tl2'\n_cell_volume 267.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.17 0.35 0.25 1.0\n Ca Ca1 1 0.65 0.83 0.25 1.0\n Ca Ca2 1 0.17 0.83 0.25 1.0\n Ca Ca3 1 0.83 0.65 0.75 1.0\n Ca Ca4 1 0.35 0.17 0.75 1.0\n Ca Ca5 1 0.83 0.17 0.75 1.0\n Tl Tl6 1 0.33 0.67 0.75 1.0\n Tl Tl7 1 0.67 0.33 0.25 1.0\n", "composition": "Ca6Tl2", "crystal_llm_rep": "7.4 7.4 5.7\n90 90 120\nCa\n0.17 0.35 0.25\nCa\n0.65 0.83 0.25\nCa\n0.17 0.83 0.25\nCa\n0.83 0.65 0.75\nCa\n0.35 0.17 0.75\nCa\n0.83 0.17 0.75\nTl\n0.33 0.67 0.75\nTl\n0.67 0.33 0.25", "composition_energy": 2.7880000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08181", "zmatrix": "Ca\nCa 1 4.1\nCa 2 3.8 1 121\nCa 1 3.8 2 59 3 0\nSi 3 3.5 4 64 2 113\nSi 1 3.5 2 64 4 -113\nSi 1 3.2 2 50 4 68\nSi 3 3.2 4 50 2 -68\nPt 8 2.4 6 26 4 24\nPt 7 2.4 5 26 2 -24\nPt 5 2.4 4 46 3 -84\nPt 6 2.4 2 46 1 84", "atoms_params": {}, "local_env": "P2_1/c\nSi (4e) [Ca]1[Si]2[Ca][Pt@@]34[Ca][Pt]1[Si]13([Ca]2)[Ca][Pt]41\nPt (4e) [Ca][Si][Pt]12([Si][Ca]1)[Ca][Si]2[Ca]\nCa (4e) [Pt][Si][Pt]1[Ca][Pt][Si]1[Ca][Pt]1[Si][Pt]1.[Si][Pt][Si]", "cif_p1": "data_CaSiPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.95\n_cell_length_c 7.29\n_cell_angle_alpha 109.11\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSiPt\n_chemical_formula_sum 'Ca4 Si4 Pt4'\n_cell_volume 241.32\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca4 1 0.13 0.32 0.11 1.0\n Ca Ca5 1 0.37 0.82 0.61 1.0\n Ca Ca6 1 0.87 0.68 0.89 1.0\n Ca Ca7 1 0.63 0.18 0.39 1.0\n Si Si0 1 0.62 0.18 0.95 1.0\n Si Si1 1 0.38 0.82 0.05 1.0\n Si Si2 1 0.12 0.32 0.55 1.0\n Si Si3 1 0.88 0.68 0.45 1.0\n Pt Pt8 1 0.61 0.57 0.19 1.0\n Pt Pt9 1 0.39 0.43 0.81 1.0\n Pt Pt10 1 0.89 0.07 0.69 1.0\n Pt Pt11 1 0.11 0.93 0.31 1.0\n", "composition": "Ca4Pt4Si4", "crystal_llm_rep": "5.9 5.9 7.3\n109 90 90\nCa\n0.13 0.32 0.11\nCa\n0.37 0.82 0.61\nCa\n0.87 0.68 0.89\nCa\n0.63 0.18 0.39\nSi\n0.62 0.18 0.95\nSi\n0.38 0.82 0.05\nSi\n0.12 0.32 0.55\nSi\n0.88 0.68 0.45\nPt\n0.61 0.57 0.19\nPt\n0.39 0.43 0.81\nPt\n0.89 0.07 0.69\nPt\n0.11 0.93 0.31", "composition_energy": 1.8135145631067964, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08184", "zmatrix": "Cu\nCu 1 4.3\nSn 2 4.3 1 60\nTe 2 2.6 1 34 3 -42\nTe 1 2.6 4 108 2 49\nTe 2 2.6 4 108 3 -56", "atoms_params": {}, "local_env": "Imm2\nTe (1a) [Cu][Te][Cu].[Sn].[Sn]\nSn (1b) [Te][Sn]([Te])([Te])[Te]\nTe (2d) [Cu][Te][Cu].[Cu].[Sn]\nCu (2d) [Te][Cu]([Te])([Te])[Te]", "cif_p1": "data_Cu2SnTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 6.11\n_cell_length_c 7.55\n_cell_angle_alpha 113.87\n_cell_angle_beta 106.97\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SnTe3\n_chemical_formula_sum 'Cu2 Sn1 Te3'\n_cell_volume 176.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.83 0.57 0.66 1.0\n Cu Cu1 1 0.17 0.91 0.34 1.0\n Sn Sn2 1 0.5 0.27 0.0 1.0\n Te Te3 1 0.68 0.7 0.36 1.0\n Te Te4 1 0.32 0.34 0.64 1.0\n Te Te5 1 0.0 0.96 0.0 1.0\n", "composition": "Cu2SnTe3", "crystal_llm_rep": "4.4 6.1 7.6\n113 106 90\nCu\n0.83 0.57 0.66\nCu\n0.17 0.91 0.34\nSn\n0.50 0.27 0.00\nTe\n0.68 0.70 0.36\nTe\n0.32 0.34 0.64\nTe\n0.00 0.96 0.00", "composition_energy": 1.771, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-08198", "zmatrix": "Tl\nCu 1 4.2\nCl 2 2.4 1 55\nCl 2 2.4 1 54 3 120\nCl 2 2.4 4 90 3 -90", "atoms_params": {}, "local_env": "P1\nCu (1a) Cl[Cu](Cl)(Cl)(Cl)(Cl)Cl\nCl (1a) Cl[Cu].[Cu]\nCl (1a) Cl[Cu].[Cu]\nCl (1a) Cl[Cu].[Cu].[Tl].[Tl]\nTl (1a) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Tl]", "cif_p1": "data_TlCuCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.87\n_cell_angle_alpha 90.06\n_cell_angle_beta 90.05\n_cell_angle_gamma 89.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCuCl3\n_chemical_formula_sum 'Tl1 Cu1 Cl3'\n_cell_volume 115.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.01 0.0 1.0\n Cu Cu1 1 0.5 0.51 0.5 1.0\n Cl Cl2 1 0.0 0.51 0.5 1.0\n Cl Cl3 1 0.5 0.01 0.5 1.0\n Cl Cl4 1 0.5 0.51 0.0 1.0\n", "composition": "Cl3CuTl", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 89\nTl\n0.00 0.01 0.00\nCu\n0.50 0.51 0.50\nCl\n0.00 0.51 0.50\nCl\n0.50 0.01 0.50\nCl\n0.50 0.51 0.00", "composition_energy": 1.366, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-08200", "zmatrix": "Li\nLi 1 6.6\nAg 2 3.4 1 41\nAg 2 3.4 3 127 1 -101\nF 1 2.1 3 7 2 -151\nF 2 2.1 4 47 3 49\nF 4 2.5 6 91 2 133\nF 2 2.1 3 47 6 83", "atoms_params": {}, "local_env": "P6_3/mmc\nLi (2a) [Li]F.[F].[F].[F].[F].[F]\nAg (2d) [Ag]12[Ag]3[Ag]4562[Ag]1[Ag]5[Ag]6[Ag]34.[F].[F].[F].[F].[F].[F]\nF (4f) [Ag]1[Ag][Ag]1.[Li]F.[Li].[Li]", "cif_p1": "data_LiAgF2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.04\n_cell_length_b 3.04\n_cell_length_c 11.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAgF2\n_chemical_formula_sum 'Li2 Ag2 F4'\n_cell_volume 93.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Li Li1 1 1.0 0.0 0.5 1.0\n Ag Ag2 1 0.67 0.67 0.25 1.0\n Ag Ag3 1 0.33 0.33 0.75 1.0\n F F4 1 0.33 0.33 0.1 1.0\n F F5 1 0.67 0.67 0.6 1.0\n F F6 1 0.67 0.67 0.9 1.0\n F F7 1 0.33 0.33 0.4 1.0\n", "composition": "Ag2F4Li2", "crystal_llm_rep": "3.0 3.0 11.6\n90 90 59\nLi\n0.00 0.00 0.00\nLi\n1.00 0.00 0.50\nAg\n0.67 0.67 0.25\nAg\n0.33 0.33 0.75\nF\n0.33 0.33 0.10\nF\n0.67 0.67 0.60\nF\n0.67 0.67 0.90\nF\n0.33 0.33 0.40", "composition_energy": 0.32199999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08202", "zmatrix": "Yb\nYb 1 3.5\nSi 2 3.5 1 60\nSi 2 3.6 1 61 3 -76\nO 3 1.6 2 34 1 146\nO 4 1.6 2 88 3 89\nO 3 1.6 1 34 5 -128\nO 4 1.6 6 110 1 112\nO 2 3.8 6 61 5 -79\nO 4 1.6 1 29 2 -8\nO 3 1.6 5 113 7 -127", "atoms_params": {}, "local_env": "C2/m\nO (1d) [Si]O[Si]\nYb (2g) [O][Yb]([O])([O])([O])([O])[O]\nO (2i) O=[Si]\nSi (2i) [O][Si]([O])([O])[O]\nO (4j) O=[Si]", "cif_p1": "data_Yb2Si2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 5.78\n_cell_length_c 5.78\n_cell_angle_alpha 107.13\n_cell_angle_beta 97.23\n_cell_angle_gamma 97.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb2Si2O7\n_chemical_formula_sum 'Yb2 Si2 O7'\n_cell_volume 153.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb9 1 0.0 0.3 0.7 1.0\n Yb Yb10 1 0.0 0.68 0.32 1.0\n Si Si7 1 0.4 0.21 0.22 1.0\n Si Si8 1 0.6 0.78 0.79 1.0\n O O0 1 0.21 0.37 0.09 1.0\n O O1 1 0.79 0.91 0.63 1.0\n O O2 1 0.21 0.08 0.38 1.0\n O O3 1 0.79 0.62 0.92 1.0\n O O4 1 0.5 0.99 0.01 1.0\n O O5 1 0.3 0.62 0.63 1.0\n O O6 1 0.7 0.37 0.38 1.0\n", "composition": "O7Si2Yb2", "crystal_llm_rep": "4.9 5.8 5.8\n107 97 97\nYb\n0.00 0.30 0.70\nYb\n0.00 0.68 0.32\nSi\n0.40 0.21 0.22\nSi\n0.60 0.78 0.79\nO\n0.21 0.37 0.09\nO\n0.79 0.91 0.63\nO\n0.21 0.08 0.38\nO\n0.79 0.62 0.92\nO\n0.50 0.99 0.01\nO\n0.30 0.62 0.63\nO\n0.70 0.37 0.38", "composition_energy": 1.1467572815533984, "geometry_energy": 0.9090909090909091}, {"mbid": "mb-log-gvrh-08203", "zmatrix": "Nd\nNd 1 3.5\nNd 2 3.7 1 118\nNd 2 3.7 1 62 3 -60\nTl 4 3.2 3 47 2 90\nTl 3 3.2 4 47 2 90", "atoms_params": {}, "local_env": "P6_3/mmc\nNd (2a) [Tl]12[Nd]345[Tl]6[Nd@]72[Tl]2[Nd@@]81[Nd@@]14[Nd@]45[Nd@]57[Nd@]76[Tl]3[Nd@@]31[Tl]8[Nd]245[Tl]73\nTl (2c) [Nd]12[Nd@]34[Nd]567[Nd@]82[Nd]29%10[Nd@]%111[Nd]13([Nd@]45[Nd]([Nd@@]2%111)[Nd@@]689)[Tl]7%10\nNd (2d) [Nd]1[Tl]2[Nd]3[Nd]4[Tl]5[Nd]1[Nd]125([Tl]34)[Tl]2[Nd]3[Tl]1[Nd]23", "cif_p1": "data_Nd2Tl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 6.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2Tl\n_chemical_formula_sum 'Nd4 Tl2'\n_cell_volume 188.6\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Nd Nd1 1 0.0 0.0 0.5 1.0\n Nd Nd2 1 0.33 0.67 0.75 1.0\n Nd Nd3 1 0.67 0.33 0.25 1.0\n Tl Tl4 1 0.33 0.67 0.25 1.0\n Tl Tl5 1 0.67 0.33 0.75 1.0\n", "composition": "Nd4Tl2", "crystal_llm_rep": "5.6 5.6 7.0\n90 90 120\nNd\n0.00 0.00 0.00\nNd\n0.00 0.00 0.50\nNd\n0.33 0.67 0.75\nNd\n0.67 0.33 0.25\nTl\n0.33 0.67 0.25\nTl\n0.67 0.33 0.75", "composition_energy": 1.4000000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08215", "zmatrix": "Li\nLi 1 4.1\nTb 1 4.0 2 60\nTb 2 4.0 3 60 1 180\nSe 4 6.5 2 108 3 -164\nSe 5 4.1 4 50 2 162\nSe 2 2.9 4 45 3 54\nSe 4 2.9 6 54 7 60", "atoms_params": {}, "local_env": "I4_1/amd\nTb (2a) [Se][Tb]([Se])([Se])([Se])([Se])[Se]\nLi (2b) [Li][Se].[Se].[Se].[Se].[Se].[Se]\nSe (4e) [Li][Se][Tb].[Tb][Tb].[Li].[Li]", "cif_p1": "data_LiTbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.09\n_cell_length_b 10.73\n_cell_length_c 7.06\n_cell_angle_alpha 29.15\n_cell_angle_beta 55.05\n_cell_angle_gamma 41.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTbSe2\n_chemical_formula_sum 'Li2 Tb2 Se4'\n_cell_volume 189.19\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.0 1.0\n Li Li1 1 0.25 0.5 0.0 1.0\n Tb Tb6 1 1.0 0.0 0.0 1.0\n Tb Tb7 1 0.75 0.5 0.0 1.0\n Se Se2 1 0.25 1.0 0.5 1.0\n Se Se3 1 1.0 0.5 0.5 1.0\n Se Se4 1 0.75 0.0 0.5 1.0\n Se Se5 1 0.5 0.5 0.5 1.0\n", "composition": "Li2Se4Tb2", "crystal_llm_rep": "8.1 10.7 7.1\n29 55 41\nLi\n0.50 0.00 0.00\nLi\n0.25 0.50 0.00\nTb\n1.00 0.00 0.00\nTb\n0.75 0.50 0.00\nSe\n0.25 1.00 0.50\nSe\n1.00 0.50 0.50\nSe\n0.75 0.00 0.50\nSe\n0.50 0.50 0.50", "composition_energy": 1.2279999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08221", "zmatrix": "Co\nCo 1 2.7\nB 1 2.1 2 88\nB 2 2.1 1 88 3 180\nB 3 1.8 2 31 1 112\nB 4 1.8 1 31 2 -112\nMo 4 2.4 6 71 2 -83", "atoms_params": {}, "local_env": "Immm\nMo (1b) B1=BB2[Mo]345(B1[B]B23)B1B=BB5B4[B]1\nCo (2i) [B]B1[B][Co]231([B])[B]B3[B]2\nB (2i) [Co]12[Mo]3[Co]4[Co]562[Co]2[B@]71[Mo]132[Co@]26[B@]57[B@]412\nB (2j) [Mo]12[Mo@@]34[Co]562[B@]27[Mo]891[Mo]1%103[B@@]48[B@@]57[B@]6%10[Co@]291", "cif_p1": "data_Co2B4Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 3.07\n_cell_length_c 6.59\n_cell_angle_alpha 103.47\n_cell_angle_beta 103.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2B4Mo\n_chemical_formula_sum 'Co2 B4 Mo1'\n_cell_volume 57.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co4 1 0.81 0.81 0.63 1.0\n Co Co5 1 0.19 0.19 0.37 1.0\n B B0 1 0.92 0.42 0.85 1.0\n B B1 1 0.08 0.58 0.15 1.0\n B B2 1 0.35 0.35 0.7 1.0\n B B3 1 0.65 0.65 0.3 1.0\n Mo Mo6 1 0.5 0.0 0.0 1.0\n", "composition": "B4Co2Mo", "crystal_llm_rep": "3.0 3.1 6.6\n103 103 90\nCo\n0.81 0.81 0.63\nCo\n0.19 0.19 0.37\nB\n0.92 0.42 0.85\nB\n0.08 0.58 0.15\nB\n0.35 0.35 0.70\nB\n0.65 0.65 0.30\nMo\n0.50 0.00 0.00", "composition_energy": 0.804, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08225", "zmatrix": "Al\nGa 1 3.2\nN 1 1.9 2 36\nN 1 1.9 3 108 2 -61", "atoms_params": {}, "local_env": "P-4m2\nGa (1a) [N][Ga]([N])[N].[N]\nAl (1c) [N][Al]([N])([N])[N]\nN (2g) [Al][N]([Ga])([Ga])[Al]", "cif_p1": "data_AlGaN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.16\n_cell_length_b 3.16\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlGaN2\n_chemical_formula_sum 'Al1 Ga1 N2'\n_cell_volume 44.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Ga Ga1 1 0.0 0.0 0.0 1.0\n N N2 1 0.0 0.5 0.26 1.0\n N N3 1 0.5 0.0 0.74 1.0\n", "composition": "AlGaN2", "crystal_llm_rep": "3.2 3.2 4.5\n90 90 90\nAl\n0.50 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.00 0.50 0.26\nN\n0.50 0.00 0.74", "composition_energy": 1.0579999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08229", "zmatrix": "Hf\nHf 1 3.1\nHf 2 3.1 1 109\nHf 1 3.1 2 109 3 180\nCr 2 2.9 1 59 3 90\nCr 3 2.9 5 60 2 -180\nCr 5 2.5 2 63 1 74\nCr 7 2.5 2 65 5 -146\nCr 7 2.5 8 60 2 74\nCr 1 2.9 2 59 3 30\nCr 10 2.5 1 65 5 -93\nCr 10 2.5 11 60 5 -29", "atoms_params": {}, "local_env": "P6_3/mmc\nCr (2a) [Hf]1234[Hf]567[Cr]89%102[Hf]2%111[Cr]1%12%133[Cr]3%1445[Hf]456[Cr]6%1578[Cr]789%11[Hf]921[Cr]%13%144([Cr]%10%12367)[Hf]5%1589\nHf (4f) [Cr]12345[Cr]6789[Cr]%10%11%121[Hf]1%13%142[Cr]2%15%165[Hf]5%1736[Cr]36%189[Hf]47%102[Cr]24%121[Hf]18%113[Cr]374[Cr]4%132[Cr]2%14%15[Cr]8%16%17[Cr]956[Cr]%1813[Hf]74289\nCr (6h) [Cr]12345[Cr]6789[Cr]%10%11%122[Cr]2%13%141[Cr]136%10[Hf]367[Cr]7%10%155[Cr]5%16%174[Hf]8%11([Hf]9375)[Hf]%12%13%16[Hf]%14%15%17[Hf]216%10", "cif_p1": "data_HfCr2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 8.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCr2\n_chemical_formula_sum 'Hf4 Cr8'\n_cell_volume 178.0\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.67 0.33 0.56 1.0\n Hf Hf1 1 0.33 0.67 0.44 1.0\n Hf Hf2 1 0.33 0.67 0.06 1.0\n Hf Hf3 1 0.67 0.33 0.94 1.0\n Cr Cr4 1 0.0 0.0 0.5 1.0\n Cr Cr5 1 0.0 0.0 0.0 1.0\n Cr Cr6 1 0.17 0.34 0.75 1.0\n Cr Cr7 1 0.17 0.83 0.75 1.0\n Cr Cr8 1 0.66 0.83 0.75 1.0\n Cr Cr9 1 0.83 0.66 0.25 1.0\n Cr Cr10 1 0.83 0.17 0.25 1.0\n Cr Cr11 1 0.34 0.17 0.25 1.0\n", "composition": "Cr8Hf4", "crystal_llm_rep": "5.0 5.0 8.1\n90 90 120\nHf\n0.67 0.33 0.56\nHf\n0.33 0.67 0.44\nHf\n0.33 0.67 0.06\nHf\n0.67 0.33 0.94\nCr\n0.00 0.00 0.50\nCr\n0.00 0.00 0.00\nCr\n0.17 0.34 0.75\nCr\n0.17 0.83 0.75\nCr\n0.66 0.83 0.75\nCr\n0.83 0.66 0.25\nCr\n0.83 0.17 0.25\nCr\n0.34 0.17 0.25", "composition_energy": 0.4080000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08236", "zmatrix": "As\nAs 1 2.8\nPd 1 3.7 2 67\nO 1 1.9 2 40 3 103\nO 2 1.9 4 92 1 -172\nO 1 1.9 4 92 2 172\nO 2 1.9 3 29 5 30\nO 1 1.9 3 29 6 -30\nO 2 1.9 1 40 4 -180", "atoms_params": {}, "local_env": "P-31m\nPd (1a) [O][Pd]([O])([O])([O])([O])[O]\nAs (2d) [O][As]([O])[O].[O].[O].[O]\nO (6k) [As]O[As].[Pd]", "cif_p1": "data_As2PdO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural As2PdO6\n_chemical_formula_sum 'As2 Pd1 O6'\n_cell_volume 99.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As6 1 0.33 0.67 0.5 1.0\n As As7 1 0.67 0.33 0.5 1.0\n Pd Pd8 1 0.0 0.0 0.0 1.0\n O O0 1 0.37 0.37 0.72 1.0\n O O1 1 0.63 0.0 0.72 1.0\n O O2 1 0.0 0.63 0.72 1.0\n O O3 1 0.37 0.0 0.28 1.0\n O O4 1 0.0 0.37 0.28 1.0\n O O5 1 0.63 0.63 0.28 1.0\n", "composition": "As2O6Pd", "crystal_llm_rep": "4.9 4.9 4.7\n90 90 119\nAs\n0.33 0.67 0.50\nAs\n0.67 0.33 0.50\nPd\n0.00 0.00 0.00\nO\n0.37 0.37 0.72\nO\n0.63 0.00 0.72\nO\n0.00 0.63 0.72\nO\n0.37 0.00 0.28\nO\n0.00 0.37 0.28\nO\n0.63 0.63 0.28", "composition_energy": 1.0260000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08237", "zmatrix": "Zr\nZr 1 5.2\nZr 1 3.5 2 70\nZr 1 3.2 2 81 3 -148\nZr 2 3.2 3 37 1 -61\nZr 3 3.2 5 81 2 -88\nAl 5 2.9 4 45 1 -83\nAl 6 2.9 5 45 2 22\nNi 1 2.6 3 48 5 84", "atoms_params": {}, "local_env": "P-62m\nNi (1b) [Zr]123[Zr]4567[Zr]89%101[Zr]1%11%122[Zr]2%1334[Zr]35[Zr]4568[Ni]7912[Zr]%12%1335[Zr]%10%114\nAl (2c) [Al]12[Zr]345[Zr]67[Zr]892[Al]2%10%115[Zr]5%121[Zr]13[Zr]462[Al]2[Zr]%10%121[Zr]85[Zr]79%112\nZr (3f) [Zr]12345[Ni@]67[Zr@]89[Zr]%10%113[Zr]3%122[Al]24%10[Zr@@]79[Zr@@]42[Ni@]21[Zr@@]%124[Zr@]12[Al]5%113[Zr@]681\nZr (3g) [Zr]1234[Zr]567[Zr]891[Al@]13[Zr@@]32[Al@]45[Zr]2451[Ni]178[Zr]786[Zr]691[Zr]198[Zr]32([Al@]471)[Al@@]569", "cif_p1": "data_Zr6Al2Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.95\n_cell_length_b 7.95\n_cell_length_c 3.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr6Al2Ni\n_chemical_formula_sum 'Zr6 Al2 Ni1'\n_cell_volume 183.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr3 1 0.25 0.0 0.0 1.0\n Zr Zr4 1 0.75 0.75 0.0 1.0\n Zr Zr5 1 0.0 0.25 0.0 1.0\n Zr Zr6 1 0.6 0.0 0.5 1.0\n Zr Zr7 1 0.4 0.4 0.5 1.0\n Zr Zr8 1 0.0 0.6 0.5 1.0\n Al Al0 1 0.67 0.33 0.0 1.0\n Al Al1 1 0.33 0.67 0.0 1.0\n Ni Ni2 1 0.0 0.0 0.5 1.0\n", "composition": "Al2NiZr6", "crystal_llm_rep": "8.0 8.0 3.4\n90 90 119\nZr\n0.25 0.00 0.00\nZr\n0.75 0.75 0.00\nZr\n0.00 0.25 0.00\nZr\n0.60 0.00 0.50\nZr\n0.40 0.40 0.50\nZr\n0.00 0.60 0.50\nAl\n0.67 0.33 0.00\nAl\n0.33 0.67 0.00\nNi\n0.00 0.00 0.50", "composition_energy": 1.4389999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08239", "zmatrix": "Mg\nMg 1 4.2\nMg 2 3.0 1 62\nMg 1 3.0 3 92 2 -130\nMg 4 2.9 3 32 1 -99\nMg 3 2.9 2 62 5 -128\nIr 1 2.6 3 46 4 -50\nIr 2 2.6 5 46 3 -91", "atoms_params": {}, "local_env": "P6_3/mmc\nMg (2b) [Mg]1[Mg][Ir]21[Mg][Mg]2.[Ir][Mg][Ir]1[Mg][Mg]1\nIr (2c) [Mg][Mg][Mg][Ir]1([Mg])([Mg][Mg][Mg])[Mg][Mg][Mg][Mg]1\nMg (4f) [Mg][Mg][Ir]12[Mg][Ir]3[Mg][Ir]([Mg]2)[Mg][Ir]([Mg]1)[Mg]3", "cif_p1": "data_Mg3Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 8.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Ir\n_chemical_formula_sum 'Mg6 Ir2'\n_cell_volume 150.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg2 1 0.0 0.0 0.25 1.0\n Mg Mg3 1 0.0 0.0 0.75 1.0\n Mg Mg4 1 0.33 0.67 0.58 1.0\n Mg Mg5 1 0.67 0.33 0.08 1.0\n Mg Mg6 1 0.67 0.33 0.42 1.0\n Mg Mg7 1 0.33 0.67 0.92 1.0\n Ir Ir0 1 0.33 0.67 0.25 1.0\n Ir Ir1 1 0.67 0.33 0.75 1.0\n", "composition": "Ir2Mg6", "crystal_llm_rep": "4.6 4.6 8.3\n90 90 119\nMg\n0.00 0.00 0.25\nMg\n0.00 0.00 0.75\nMg\n0.33 0.67 0.58\nMg\n0.67 0.33 0.08\nMg\n0.67 0.33 0.42\nMg\n0.33 0.67 0.92\nIr\n0.33 0.67 0.25\nIr\n0.67 0.33 0.75", "composition_energy": 0.8119999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08240", "zmatrix": "Ba\nBa 1 7.1\nCa 1 3.5 2 0\nCu 3 3.1 1 61 2 0\nCu 4 3.0 3 61 2 0\nHg 1 4.1 4 84 3 180\nO 2 2.9 5 56 3 -180\nO 6 2.0 1 43 4 0\nO 5 2.0 3 53 2 -62\nO 5 2.0 3 53 2 62\nO 4 2.0 3 53 1 62\nO 4 2.0 3 53 1 -62", "atoms_params": {}, "local_env": "P4/mmm\nHg (1a) [O][Hg][O]\nCa (1d) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nCu (2g) [O][Cu]([O])([O])[O]\nO (2g) [O][Hg]\nBa (2h) [O][Ba][O].[O].[O].[O].[O].[O].[O]\nO (4i) O1[Cu]2[Ca][Cu]1[Ca]2", "cif_p1": "data_Ba2CaCu2HgO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 13.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2CaCu2HgO6\n_chemical_formula_sum 'Ba2 Ca1 Cu2 Hg1 O6'\n_cell_volume 199.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba9 1 0.5 0.5 0.23 1.0\n Ba Ba10 1 0.5 0.5 0.77 1.0\n Ca Ca6 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.0 0.39 1.0\n Cu Cu8 1 0.0 0.0 0.61 1.0\n Hg Hg11 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.0 0.85 1.0\n O O1 1 0.0 0.0 0.15 1.0\n O O2 1 0.5 0.0 0.62 1.0\n O O3 1 0.0 0.5 0.62 1.0\n O O4 1 0.5 0.0 0.38 1.0\n O O5 1 0.0 0.5 0.38 1.0\n", "composition": "Ba2CaCu2HgO6", "crystal_llm_rep": "3.9 3.9 13.1\n90 90 90\nBa\n0.50 0.50 0.23\nBa\n0.50 0.50 0.77\nCa\n0.50 0.50 0.50\nCu\n0.00 0.00 0.39\nCu\n0.00 0.00 0.61\nHg\n0.00 0.00 0.00\nO\n0.00 0.00 0.85\nO\n0.00 0.00 0.15\nO\n0.50 0.00 0.62\nO\n0.00 0.50 0.62\nO\n0.50 0.00 0.38\nO\n0.00 0.50 0.38", "composition_energy": 1.7210000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08242", "zmatrix": "Cs\nMn 1 4.2\nMn 2 2.7 1 71\nP 3 2.3 2 54 1 68\nP 2 2.3 3 54 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nCs (1a) [P][Cs].[P][Cs].[P][Cs].[P][Cs].[P][Cs].[P].[P].[P]\nMn (2d) [Mn]12P3[Mn]456782P1[Mn]5P7[Mn]6P8[Mn]34\nP (2e) [Mn]12[Mn]3[P]42[Mn]1[Mn]34", "cif_p1": "data_Cs(MnP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 7.88\n_cell_angle_alpha 104.04\n_cell_angle_beta 104.04\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs(MnP)2\n_chemical_formula_sum 'Cs1 Mn2 P2'\n_cell_volume 108.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs4 1 0.0 0.0 0.0 1.0\n Mn Mn2 1 0.25 0.75 0.5 1.0\n Mn Mn3 1 0.75 0.25 0.5 1.0\n P P0 1 0.67 0.67 0.33 1.0\n P P1 1 0.33 0.33 0.67 1.0\n", "composition": "CsMn2P2", "crystal_llm_rep": "3.8 3.8 7.9\n104 104 90\nCs\n0.00 0.00 0.00\nMn\n0.25 0.75 0.50\nMn\n0.75 0.25 0.50\nP\n0.67 0.67 0.33\nP\n0.33 0.33 0.67", "composition_energy": 0.681, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-08261", "zmatrix": "Cu\nCu 1 11.4\nCu 2 4.3 1 80\nCu 3 4.3 2 61 1 140\nSn 3 4.2 4 60 2 179\nSn 2 4.2 3 60 4 71\nTe 6 2.9 5 51 4 131\nTe 4 4.9 5 65 3 143\nTe 6 2.8 7 111 2 -125\nTe 4 2.6 5 40 8 70\nTe 4 2.6 8 54 10 156\nTe 2 2.6 4 32 3 -28", "atoms_params": {}, "local_env": "P1\nTe (1a) [Cu][Te][Cu].[Cu].[Sn]\nTe (1a) [Cu][Te][Cu].[Cu].[Sn]\nTe (1a) [Cu][Te][Cu].[Cu].[Sn]\nTe (1a) [Cu][Te][Cu].[Cu].[Sn]\nTe (1a) [Cu][Te][Cu].[Sn].[Sn]\nTe (1a) [Cu][Te][Cu].[Sn].[Sn]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nCu (1a) [Te][Cu]([Te])([Te])[Te]\nSn (1a) [Te][Sn]([Te])([Te])[Te]\nSn (1a) [Te][Sn]([Te])([Te])[Te]", "cif_p1": "data_Cu2SnTe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.71\n_cell_length_b 13.08\n_cell_length_c 7.55\n_cell_angle_alpha 29.95\n_cell_angle_beta 54.87\n_cell_angle_gamma 60.13\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SnTe3\n_chemical_formula_sum 'Cu4 Sn2 Te6'\n_cell_volume 351.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 1.0 1.0 1.0 1.0\n Cu Cu1 1 1.0 0.66 0.02 1.0\n Cu Cu2 1 0.49 0.33 1.0 1.0\n Cu Cu3 1 0.5 0.67 0.0 1.0\n Sn Sn4 1 0.01 0.34 0.99 1.0\n Sn Sn5 1 0.51 0.98 0.02 1.0\n Te Te6 1 0.11 0.97 0.29 1.0\n Te Te7 1 0.13 0.33 0.28 1.0\n Te Te8 1 0.63 1.0 0.28 1.0\n Te Te9 1 0.14 0.69 0.19 1.0\n Te Te10 1 0.61 0.36 0.21 1.0\n Te Te11 1 0.64 0.64 0.27 1.0\n", "composition": "Cu4Sn2Te6", "crystal_llm_rep": "8.7 13.1 7.6\n29 54 60\nCu\n1.00 1.00 1.00\nCu\n1.00 0.66 0.02\nCu\n0.49 0.33 1.00\nCu\n0.50 0.67 0.00\nSn\n0.01 0.34 0.99\nSn\n0.51 0.98 0.02\nTe\n0.11 0.97 0.29\nTe\n0.13 0.33 0.28\nTe\n0.63 1.00 0.28\nTe\n0.14 0.69 0.19\nTe\n0.61 0.36 0.21\nTe\n0.64 0.64 0.27", "composition_energy": 3.5420000000000007, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-08266", "zmatrix": "Pr\nPr 1 5.0\nLu 1 3.5 2 46\nLu 1 3.5 2 46 3 -93\nLu 1 3.5 3 62 4 72\nLu 4 3.5 2 60 1 57\nLu 3 3.5 2 60 1 -57\nLu 2 3.5 6 62 7 -72", "atoms_params": {}, "local_env": "P6_3/mmc\nPr (2d) [Lu]1234[Lu]567[Lu]891[Pr]1%1045[Lu]45%11[Lu@@]%122[Lu@@]34[Lu@]27[Lu@]36[Lu@]48[Lu@]9%12[Lu]154[Lu]%10%1123\nLu (6h) [Lu]12345[Lu]678[Lu]9%103[Pr]356[Lu@]56[Pr]%11%124[Lu]4%131[Lu]12%11[Pr@@]95[Lu@]%101[Lu@]8%13[Pr@]74[Lu@]36%12", "cif_p1": "data_PrLu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.16\n_cell_length_b 7.16\n_cell_length_c 5.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrLu3\n_chemical_formula_sum 'Pr2 Lu6'\n_cell_volume 249.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.33 0.67 0.75 1.0\n Pr Pr1 1 0.67 0.33 0.25 1.0\n Lu Lu2 1 0.16 0.33 0.25 1.0\n Lu Lu3 1 0.67 0.84 0.25 1.0\n Lu Lu4 1 0.16 0.84 0.25 1.0\n Lu Lu5 1 0.84 0.67 0.75 1.0\n Lu Lu6 1 0.33 0.16 0.75 1.0\n Lu Lu7 1 0.84 0.16 0.75 1.0\n", "composition": "Lu6Pr2", "crystal_llm_rep": "7.2 7.2 5.6\n90 90 119\nPr\n0.33 0.67 0.75\nPr\n0.67 0.33 0.25\nLu\n0.16 0.33 0.25\nLu\n0.67 0.84 0.25\nLu\n0.16 0.84 0.25\nLu\n0.84 0.67 0.75\nLu\n0.33 0.16 0.75\nLu\n0.84 0.16 0.75", "composition_energy": 0.266, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08279", "zmatrix": "Dy\nDy 1 7.1\nCu 2 3.8 1 21\nCu 3 2.7 2 69 1 0\nSe 3 2.5 4 57 1 63\nSe 3 2.5 4 57 2 63\nO 2 2.2 6 75 4 107\nO 2 2.2 7 75 6 -78", "atoms_params": {}, "local_env": "P4/nmm\nO (2a) O1[Dy]O[Dy]2O[Dy](O[Dy]1)O2\nCu (2b) [Cu][Se][Cu]1[Se][Cu]2[Cu]1[Se][Cu][Se]2\nSe (2c) [Cu]1[Cu][Cu]2[Cu]1[Se]2.[Dy]1[Dy][Dy][Dy]1\nDy (2c) [O][Dy]([O])([O])[O]", "cif_p1": "data_DyCuSeO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 8.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyCuSeO\n_chemical_formula_sum 'Dy2 Cu2 Se2 O2'\n_cell_volume 132.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy6 1 0.75 0.75 0.87 1.0\n Dy Dy7 1 0.25 0.25 0.13 1.0\n Cu Cu2 1 0.75 0.25 0.5 1.0\n Cu Cu3 1 0.25 0.75 0.5 1.0\n Se Se4 1 0.25 0.25 0.68 1.0\n Se Se5 1 0.75 0.75 0.32 1.0\n O O0 1 0.25 0.75 0.0 1.0\n O O1 1 0.75 0.25 0.0 1.0\n", "composition": "Cu2Dy2O2Se2", "crystal_llm_rep": "3.9 3.9 8.8\n90 90 90\nDy\n0.75 0.75 0.87\nDy\n0.25 0.25 0.13\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nSe\n0.25 0.25 0.68\nSe\n0.75 0.75 0.32\nO\n0.25 0.75 0.00\nO\n0.75 0.25 0.00", "composition_energy": 0.726, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08282", "zmatrix": "V\nV 1 6.5\nBi 1 3.7 2 32\nBi 2 3.7 1 32 3 -180\nO 2 1.8 4 35 3 -171\nO 5 3.0 4 84 2 118\nO 1 1.8 3 35 4 171\nO 7 3.0 3 84 1 -118\nO 2 1.8 3 28 5 112\nO 4 2.4 3 38 9 -94\nO 1 1.8 4 28 10 -164\nO 3 2.4 4 38 9 -86", "atoms_params": {}, "local_env": "C2/c\nBi (2e) [O][Bi]([O])[O].[O].[O].[O].[O].[O]\nV (2e) [O][V]([O])([O])[O]\nO (4f) O=[V]\nO (4f) [V]O[Bi].[Bi]", "cif_p1": "data_VBiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 5.2\n_cell_length_c 6.93\n_cell_angle_alpha 112.05\n_cell_angle_beta 111.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VBiO4\n_chemical_formula_sum 'V2 Bi2 O8'\n_cell_volume 158.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V8 1 0.88 0.13 0.25 1.0\n V V9 1 0.12 0.87 0.75 1.0\n Bi Bi10 1 0.38 0.63 0.25 1.0\n Bi Bi11 1 0.62 0.37 0.75 1.0\n O O0 1 0.34 0.7 0.9 1.0\n O O1 1 0.06 0.2 0.9 1.0\n O O2 1 0.66 0.3 0.1 1.0\n O O3 1 0.94 0.8 0.1 1.0\n O O4 1 0.3 0.94 0.59 1.0\n O O5 1 0.79 0.65 0.59 1.0\n O O6 1 0.7 0.06 0.41 1.0\n O O7 1 0.21 0.35 0.41 1.0\n", "composition": "Bi2O8V2", "crystal_llm_rep": "5.2 5.2 6.9\n112 111 89\nV\n0.88 0.13 0.25\nV\n0.12 0.87 0.75\nBi\n0.38 0.63 0.25\nBi\n0.62 0.37 0.75\nO\n0.34 0.70 0.90\nO\n0.06 0.20 0.90\nO\n0.66 0.30 0.10\nO\n0.94 0.80 0.10\nO\n0.30 0.94 0.59\nO\n0.79 0.65 0.59\nO\n0.70 0.06 0.41\nO\n0.21 0.35 0.41", "composition_energy": 1.5480000000000005, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-08285", "zmatrix": "U\nTi 1 8.2\nTi 1 3.6 2 15\nO 2 1.9 3 52 1 115\nO 3 1.9 4 75 2 0\nO 2 1.9 4 86 5 -132\nO 3 1.9 4 46 5 -129\nO 2 1.9 6 98 5 -37\nO 3 1.9 1 35 5 41", "atoms_params": {}, "local_env": "C2/m\nU (1a) [O][U]([O])([O])([O])([O])[O].[O].[O]\nTi (2i) [O][Ti]([O])([O])([O])([O])[O]\nO (2i) [O][Ti]O[Ti][O].[Ti]\nO (2i) [Ti]O[Ti].[U]\nO (2i) [U]1O[Ti]2O[U](O1)O2", "cif_p1": "data_UTi2O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 5.34\n_cell_length_c 6.53\n_cell_angle_alpha 70.4\n_cell_angle_beta 73.24\n_cell_angle_gamma 69.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural UTi2O6\n_chemical_formula_sum 'U1 Ti2 O6'\n_cell_volume 113.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U8 1 0.0 0.0 0.0 1.0\n Ti Ti6 1 0.82 0.74 0.61 1.0\n Ti Ti7 1 0.18 0.26 0.39 1.0\n O O0 1 0.28 0.84 0.6 1.0\n O O1 1 0.72 0.16 0.4 1.0\n O O2 1 0.65 0.81 0.9 1.0\n O O3 1 0.02 0.65 0.3 1.0\n O O4 1 0.98 0.35 0.7 1.0\n O O5 1 0.35 0.19 0.1 1.0\n", "composition": "O6Ti2U", "crystal_llm_rep": "3.8 5.3 6.5\n70 73 69\nU\n0.00 0.00 0.00\nTi\n0.82 0.74 0.61\nTi\n0.18 0.26 0.39\nO\n0.28 0.84 0.60\nO\n0.72 0.16 0.40\nO\n0.65 0.81 0.90\nO\n0.02 0.65 0.30\nO\n0.98 0.35 0.70\nO\n0.35 0.19 0.10", "composition_energy": 0.416, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08293", "zmatrix": "Th\nTh 1 3.3\nTh 1 3.8 2 64\nTh 2 3.8 1 64 3 -180\nAg 4 3.2 2 54 1 -142\nAg 5 2.9 4 63 2 -136", "atoms_params": {}, "local_env": "I4/mcm\nAg (2a) [Ag]1234[Th]567[Th]89%101[Th]1%11%122[Th]235[Th]35%137[Ag]7481[Th]1%1225[Th]2%10%11[Th]693[Ag]%13712\nTh (4h) [Th]1234[Th]5678[Th]9%10%11[Th@@]%123[Th@@]49[Ag@@]7%10[Ag@]36[Th@]41[Th@]12[Ag@]5([Ag@@]8%11%12)[Th@]341", "cif_p1": "data_Th2Ag\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 6.12\n_cell_length_c 6.12\n_cell_angle_alpha 76.62\n_cell_angle_beta 61.24\n_cell_angle_gamma 61.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th2Ag\n_chemical_formula_sum 'Th4 Ag2'\n_cell_volume 169.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.35 0.5 0.81 1.0\n Th Th1 1 0.65 0.5 0.19 1.0\n Th Th2 1 0.85 0.81 0.5 1.0\n Th Th3 1 0.15 0.19 0.5 1.0\n Ag Ag4 1 0.75 0.0 0.0 1.0\n Ag Ag5 1 0.25 0.0 0.0 1.0\n", "composition": "Ag2Th4", "crystal_llm_rep": "5.9 6.1 6.1\n76 61 61\nTh\n0.35 0.50 0.81\nTh\n0.65 0.50 0.19\nTh\n0.85 0.81 0.50\nTh\n0.15 0.19 0.50\nAg\n0.75 0.00 0.00\nAg\n0.25 0.00 0.00", "composition_energy": 0.176, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-08294", "zmatrix": "Pm\nPm 1 5.5\nMg 2 3.4 1 35", "atoms_params": {}, "local_env": "I4/mmm\nMg (1b) [Mg]1[Pm@]23[Pm@@]41[Pm]156[Pm]3([Pm]3[Pm]782[Pm]4([Mg]7)([Mg]8)[Pm]63)([Mg]1)[Mg]5\nPm (2e) [Mg]1[Pm]2[Pm@]34[Pm]1[Pm]154[Pm@@]46[Pm]723[Pm@]2([Pm@]17[Pm@@]5([Mg]2)[Mg]6)[Mg]4", "cif_p1": "data_Pm2Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 6.93\n_cell_angle_alpha 105.98\n_cell_angle_beta 105.98\n_cell_angle_gamma 90.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pm2Mg\n_chemical_formula_sum 'Pm2 Mg1'\n_cell_volume 92.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pm Pm0 1 0.09 0.93 0.02 1.0\n Pm Pm1 1 0.41 0.24 0.65 1.0\n Mg Mg2 1 0.75 0.58 0.33 1.0\n", "composition": "MgPm2", "crystal_llm_rep": "3.8 3.8 6.9\n105 105 90\nPm\n0.09 0.93 0.02\nPm\n0.41 0.24 0.65\nMg\n0.75 0.58 0.33", "composition_energy": 0.129, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08298", "zmatrix": "Rb\nRb 1 5.4\nMn 2 4.5 1 77\nBr 3 2.7 1 0 2 0\nBr 3 2.7 2 53 4 118\nBr 2 3.5 1 45 4 180\nBr 3 2.7 2 53 4 -118", "atoms_params": {}, "local_env": "I4/mmm\nMn (1a) Br[Mn](Br)(Br)(Br)(Br)Br\nBr (2c) [Mn]Br.[Rb][Rb].[Rb][Rb].[Mn]\nRb (2e) Br[Rb].[Br].[Br].[Br].[Br].[Br].[Br].[Br].[Br]\nBr (2e) [Mn]Br.[Rb]", "cif_p1": "data_Rb2MnBr4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 9.38\n_cell_angle_alpha 106.75\n_cell_angle_beta 106.75\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb2MnBr4\n_chemical_formula_sum 'Rb2 Mn1 Br4'\n_cell_volume 250.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb5 1 0.36 0.36 0.72 1.0\n Rb Rb6 1 0.64 0.64 0.28 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Br Br1 1 0.16 0.16 0.31 1.0\n Br Br2 1 0.0 0.5 0.0 1.0\n Br Br3 1 0.84 0.84 0.69 1.0\n Br Br4 1 0.5 0.0 0.0 1.0\n", "composition": "Br4MnRb2", "crystal_llm_rep": "5.4 5.4 9.4\n106 106 89\nRb\n0.36 0.36 0.72\nRb\n0.64 0.64 0.28\nMn\n0.00 0.00 0.00\nBr\n0.16 0.16 0.31\nBr\n0.00 0.50 0.00\nBr\n0.84 0.84 0.69\nBr\n0.50 0.00 0.00", "composition_energy": 1.097, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-08303", "zmatrix": "V\nV 1 3.2\nCd 2 3.6 1 75\nO 1 1.7 2 136 3 72\nO 2 1.7 3 113 1 -134\nO 1 1.7 4 104 2 -126\nO 2 1.7 3 33 5 -80\nO 2 1.9 1 39 7 89\nO 1 1.9 2 39 8 180", "atoms_params": {}, "local_env": "C2/m\nCd (1a) [O][Cd]([O])([O])([O])([O])[O]\nV (2i) [O][V]([O])([O])([O])[O]\nO (2i) [V]1O[V]O[V]O1\nO (2i) [V]O[Cd]\nO (2i) [V]O[Cd].[Cd]", "cif_p1": "data_V2CdO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 5.11\n_cell_length_c 7.08\n_cell_angle_alpha 110.95\n_cell_angle_beta 90.01\n_cell_angle_gamma 110.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2CdO6\n_chemical_formula_sum 'V2 Cd1 O6'\n_cell_volume 113.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.19 0.37 0.64 1.0\n V V2 1 0.81 0.63 0.36 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.03 0.06 0.7 1.0\n O O4 1 0.97 0.94 0.3 1.0\n O O5 1 0.33 0.67 0.87 1.0\n O O6 1 0.67 0.33 0.13 1.0\n O O7 1 0.3 0.61 0.44 1.0\n O O8 1 0.7 0.39 0.56 1.0\n", "composition": "CdO6V2", "crystal_llm_rep": "3.6 5.1 7.1\n110 90 110\nV\n0.19 0.37 0.64\nV\n0.81 0.63 0.36\nCd\n0.00 0.00 0.00\nO\n0.03 0.06 0.70\nO\n0.97 0.94 0.30\nO\n0.33 0.67 0.87\nO\n0.67 0.33 0.13\nO\n0.30 0.61 0.44\nO\n0.70 0.39 0.56", "composition_energy": 0.6200000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08310", "zmatrix": "Sn\nSn 1 4.1\nS 1 2.6 2 45\nS 2 2.6 1 45 3 180", "atoms_params": {}, "local_env": "Cmcm\nSn (2c) [S][Sn].[S].[S].[S].[S].[Sn].[Sn]\nS (2c) [S][Sn].[Sn].[Sn].[Sn].[Sn]", "cif_p1": "data_SnS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 6.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 109.34\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnS\n_chemical_formula_sum 'Sn2 S2'\n_cell_volume 98.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.87 0.25 0.75 1.0\n Sn Sn1 1 0.13 0.75 0.25 1.0\n S S2 1 0.65 0.25 0.3 1.0\n S S3 1 0.35 0.75 0.7 1.0\n", "composition": "S2Sn2", "crystal_llm_rep": "4.1 4.1 6.2\n90 109 90\nSn\n0.87 0.25 0.75\nSn\n0.13 0.75 0.25\nS\n0.65 0.25 0.30\nS\n0.35 0.75 0.70", "composition_energy": 1.682, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08318", "zmatrix": "Ni\nNi 1 7.4\nBi 2 3.0 1 0\nBi 2 4.1 3 180 1 157\nO 2 2.1 4 61 3 -116\nO 2 2.1 5 99 4 -50\nO 2 2.1 6 99 5 -101\nO 2 2.2 3 47 7 -56\nO 2 2.2 3 47 8 120\nO 2 2.2 3 47 8 -120", "atoms_params": {}, "local_env": "R3\nBi (1a) [O][Bi]([O])[O].[O].[O].[O]\nBi (1a) [O][Bi]([O])[O].[O].[O].[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nO (3b) [Ni]O[Bi].[Ni][Bi]\nO (3b) [Ni]O[Ni][Bi].[Bi]", "cif_p1": "data_NiBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 5.82\n_cell_angle_alpha 56.5\n_cell_angle_beta 56.5\n_cell_angle_gamma 56.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiBiO3\n_chemical_formula_sum 'Ni2 Bi2 O6'\n_cell_volume 128.25\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.01 0.01 0.01 1.0\n Ni Ni1 1 0.51 0.51 0.51 1.0\n Bi Bi2 1 0.3 0.3 0.3 1.0\n Bi Bi3 1 0.79 0.79 0.79 1.0\n O O4 1 0.23 0.89 0.61 1.0\n O O5 1 0.89 0.61 0.23 1.0\n O O6 1 0.61 0.23 0.89 1.0\n O O7 1 0.15 0.35 0.72 1.0\n O O8 1 0.72 0.15 0.35 1.0\n O O9 1 0.35 0.72 0.15 1.0\n", "composition": "Bi2Ni2O6", "crystal_llm_rep": "5.8 5.8 5.8\n56 56 56\nNi\n0.01 0.01 0.01\nNi\n0.51 0.51 0.51\nBi\n0.30 0.30 0.30\nBi\n0.79 0.79 0.79\nO\n0.23 0.89 0.61\nO\n0.89 0.61 0.23\nO\n0.61 0.23 0.89\nO\n0.15 0.35 0.72\nO\n0.72 0.15 0.35\nO\n0.35 0.72 0.15", "composition_energy": 1.4260000000000004, "geometry_energy": 0.9}, {"mbid": "mb-log-gvrh-08336", "zmatrix": "Sc\nSc 1 5.2\nSc 2 3.1 1 142\nSc 3 5.2 2 142 1 180\nIn 3 3.3 4 36 2 0\nIn 1 3.3 2 36 3 0\nC 1 2.3 6 100 2 -132\nC 3 2.3 2 47 6 -90", "atoms_params": {}, "local_env": "P6_3/mmc\nC (2a) [Sc]1[Sc]2[Sc]3C42[Sc]1[Sc]4[Sc]3\nIn (2d) [In]1[Sc@]23[In][Sc@]41[Sc]156[Sc]784[In][Sc@]2([Sc]3([In]1)([In]5)[In]68)[In]7\nSc (4f) [C][Sc]([C])[C]", "cif_p1": "data_Sc2InC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.35\n_cell_length_b 3.35\n_cell_length_c 15.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2InC\n_chemical_formula_sum 'Sc4 In2 C2'\n_cell_volume 149.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc2 1 0.33 0.67 0.08 1.0\n Sc Sc3 1 0.33 0.67 0.42 1.0\n Sc Sc4 1 0.67 0.33 0.58 1.0\n Sc Sc5 1 0.67 0.33 0.92 1.0\n In In6 1 0.33 0.67 0.75 1.0\n In In7 1 0.67 0.33 0.25 1.0\n C C0 1 0.0 0.0 0.0 1.0\n C C1 1 0.0 0.0 0.5 1.0\n", "composition": "C2In2Sc4", "crystal_llm_rep": "3.4 3.4 15.4\n90 90 120\nSc\n0.33 0.67 0.08\nSc\n0.33 0.67 0.42\nSc\n0.67 0.33 0.58\nSc\n0.67 0.33 0.92\nIn\n0.33 0.67 0.75\nIn\n0.67 0.33 0.25\nC\n0.00 0.00 0.00\nC\n0.00 0.00 0.50", "composition_energy": 1.484, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08337", "zmatrix": "Fe\nFe 1 5.2\nFe 2 2.6 1 0\nFe 3 2.5 1 62 2 -147\nCu 1 2.6 4 98 3 -129\nCu 5 2.5 1 61 3 75\nGe 1 2.5 3 58 4 71\nGe 2 2.5 3 58 7 -38\nGe 3 2.4 1 59 6 -51\nGe 3 2.4 4 59 2 0", "atoms_params": {}, "local_env": "Pmma\nCu (2a) [Ge]12[Cu]3456[Fe]781[Ge]4[Fe]145[Ge]3[Fe]359[Cu]%10671[Fe]162[Ge]8[Cu]5%106([Ge]31)[Ge]49\nFe (2d) [Ge]1[Fe]234[Fe@]51[Ge]3[Fe]1364[Ge]2[Fe@@]24[Ge]3[Fe]62([Ge]51)[Ge]4\nGe (2e) [Ge]1[Fe]2[Fe]345[Fe@@]62[Ge@]25[Fe]57([Fe]1[Fe@]25[Ge]6)[Cu]3[Cu]47\nFe (2f) [Cu]1[Cu@@]23[Ge@@]45[Fe@]67[Ge@]81[Cu]1[Ge@@]92[Fe]2%1048[Ge@@]43[Fe@]56[Ge@@]7%10[Cu]1924\nGe (2f) [Fe]12[Fe]3[Fe]4[Ge@]53[Fe]367[Cu]1[Cu]6[Fe@]45[Cu]7[Cu]23", "cif_p1": "data_Fe2CuGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 4.95\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2CuGe2\n_chemical_formula_sum 'Fe4 Cu2 Ge4'\n_cell_volume 133.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.5 0.25 0.16 1.0\n Fe Fe1 1 0.5 0.75 0.84 1.0\n Fe Fe2 1 0.5 0.5 0.5 1.0\n Fe Fe3 1 0.5 0.0 0.5 1.0\n Cu Cu4 1 0.0 0.0 0.0 1.0\n Cu Cu5 1 0.0 0.5 0.0 1.0\n Ge Ge6 1 0.0 0.25 0.38 1.0\n Ge Ge7 1 0.0 0.75 0.62 1.0\n Ge Ge8 1 0.5 0.75 0.19 1.0\n Ge Ge9 1 0.5 0.25 0.81 1.0\n", "composition": "Cu2Fe4Ge4", "crystal_llm_rep": "4.0 5.0 6.8\n90 90 90\nFe\n0.50 0.25 0.16\nFe\n0.50 0.75 0.84\nFe\n0.50 0.50 0.50\nFe\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00\nCu\n0.00 0.50 0.00\nGe\n0.00 0.25 0.38\nGe\n0.00 0.75 0.62\nGe\n0.50 0.75 0.19\nGe\n0.50 0.25 0.81", "composition_energy": 1.578, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08347", "zmatrix": "Sr\nCu 1 4.3\nCu 2 2.8 1 50\nO 3 1.9 2 45 1 -147\nO 2 1.9 3 45 1 -33\nO 3 1.9 1 54 5 -124", "atoms_params": {}, "local_env": "Cmmm\nO (1b) O1[Cu]234[Sr][Cu]1([Sr]2)([Sr]3)[Sr]4\nSr (1d) [O][Sr][O].[O].[O].[O].[O].[O].[O]\nO (2i) [Cu]O[Cu][Cu]1[Sr][Sr]1\nCu (2i) [O][Cu]([O])([O])[O]", "cif_p1": "data_SrCu2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.97\n_cell_length_c 6.12\n_cell_angle_alpha 108.94\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCu2O3\n_chemical_formula_sum 'Sr1 Cu2 O3'\n_cell_volume 81.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr5 1 0.5 0.0 0.0 1.0\n Cu Cu3 1 0.0 0.33 0.67 1.0\n Cu Cu4 1 0.0 0.67 0.33 1.0\n O O0 1 0.0 0.83 0.66 1.0\n O O1 1 0.0 0.17 0.34 1.0\n O O2 1 0.0 0.5 0.0 1.0\n", "composition": "Cu2O3Sr", "crystal_llm_rep": "3.6 4.0 6.1\n108 90 90\nSr\n0.50 0.00 0.00\nCu\n0.00 0.33 0.67\nCu\n0.00 0.67 0.33\nO\n0.00 0.83 0.66\nO\n0.00 0.17 0.34\nO\n0.00 0.50 0.00", "composition_energy": 0.425, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-08364", "zmatrix": "U\nU 1 3.7\nN 1 2.5 2 102\nN 2 2.2 1 37 3 -132\nN 1 2.2 2 37 4 180", "atoms_params": {}, "local_env": "P-3m1\nN (1a) [N]1[U]234[N][U@]56[U]784[N@@]42[U]21([U]34([N]7)[N][U@@]62[N]8)[N]5\nU (2d) [N][U]([N])([N])([N])([N])[N].[N]\nN (2d) [U]1[N][U]23[N]1([U][N]3)[U][N]2", "cif_p1": "data_U2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2N3\n_chemical_formula_sum 'U2 N3'\n_cell_volume 68.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U3 1 0.33 0.67 0.24 1.0\n U U4 1 0.67 0.33 0.76 1.0\n N N0 1 0.0 0.0 0.0 1.0\n N N1 1 0.33 0.67 0.64 1.0\n N N2 1 0.67 0.33 0.36 1.0\n", "composition": "N3U2", "crystal_llm_rep": "3.7 3.7 5.8\n90 90 119\nU\n0.33 0.67 0.24\nU\n0.67 0.33 0.76\nN\n0.00 0.00 0.00\nN\n0.33 0.67 0.64\nN\n0.67 0.33 0.36", "composition_energy": 0.251, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-08375", "zmatrix": "Li\nLi 1 13.5\nY 1 7.0 2 29\nY 1 4.0 3 30 2 91\nSe 1 2.8 4 135 3 -54\nSe 3 2.8 4 45 1 -54\nSe 3 2.9 6 90 4 91\nSe 2 2.9 7 26 3 -180", "atoms_params": {}, "local_env": "I4_1/amd\nY (2a) [Se][Y]([Se])([Se])([Se])([Se])[Se]\nLi (2b) [Li][Se].[Se].[Se].[Se].[Se].[Se]\nSe (4e) [Li][Se][Y].[Y][Y].[Li].[Li]", "cif_p1": "data_LiYSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.06\n_cell_length_b 10.71\n_cell_length_c 7.06\n_cell_angle_alpha 29.13\n_cell_angle_beta 55.18\n_cell_angle_gamma 41.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYSe2\n_chemical_formula_sum 'Li2 Y2 Se4'\n_cell_volume 188.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.5 0.0 1.0\n Li Li1 1 0.5 1.0 1.0 1.0\n Y Y6 1 1.0 0.0 1.0 1.0\n Y Y7 1 0.75 0.5 0.0 1.0\n Se Se2 1 0.25 0.0 0.51 1.0\n Se Se3 1 0.5 0.5 0.49 1.0\n Se Se4 1 1.0 0.5 0.51 1.0\n Se Se5 1 0.75 1.0 0.49 1.0\n", "composition": "Li2Se4Y2", "crystal_llm_rep": "8.1 10.7 7.1\n29 55 41\nLi\n0.25 0.50 0.00\nLi\n0.50 1.00 1.00\nY\n1.00 0.00 1.00\nY\n0.75 0.50 0.00\nSe\n0.25 0.00 0.51\nSe\n0.50 0.50 0.49\nSe\n1.00 0.50 0.51\nSe\n0.75 1.00 0.49", "composition_energy": 1.3579999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08380", "zmatrix": "Sn\nSn 1 3.4\nSn 2 3.3 1 64\nSn 3 3.4 2 64 1 -180\nRh 3 2.8 2 54 4 -61\nRh 4 2.8 3 53 5 -80", "atoms_params": {}, "local_env": "I4/mcm\nRh (2a) [Sn][Rh]12[Sn][Rh]34([Sn]1)([Sn]2)[Sn][Rh]([Sn]3)([Sn]4)[Sn]\nSn (4h) [Sn]1[Sn][Rh]2345[Sn][Rh]6781[Sn][Rh]19%108[Sn]6[Sn]4[Rh]5([Sn@]271)([Sn]3)([Sn]%10)[Sn][Sn]9.[Sn]", "cif_p1": "data_Sn2Rh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 106.51\n_cell_angle_beta 106.51\n_cell_angle_gamma 115.57\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2Rh\n_chemical_formula_sum 'Sn4 Rh2'\n_cell_volume 122.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn2 1 0.66 0.16 0.82 1.0\n Sn Sn3 1 0.16 0.34 0.5 1.0\n Sn Sn4 1 0.84 0.66 0.5 1.0\n Sn Sn5 1 0.34 0.84 0.18 1.0\n Rh Rh0 1 0.25 0.25 0.0 1.0\n Rh Rh1 1 0.75 0.75 0.0 1.0\n", "composition": "Rh2Sn4", "crystal_llm_rep": "5.4 5.4 5.4\n106 106 115\nSn\n0.66 0.16 0.82\nSn\n0.16 0.34 0.50\nSn\n0.84 0.66 0.50\nSn\n0.34 0.84 0.18\nRh\n0.25 0.25 0.00\nRh\n0.75 0.75 0.00", "composition_energy": 2.3739999999999997, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-08381", "zmatrix": "Zr\nZr 1 3.4\nAl 2 2.9 1 55\nAl 1 2.9 2 55 3 180", "atoms_params": {}, "local_env": "Cmcm\nZr (2c) [Al]12[Al@]34[Zr]562[Al@@]21[Zr]1784[Al]49%10[Zr@@]35[Zr@@]39[Al@@]57[Al@@]78[Al@@]81[Zr@]%10([Zr@@]624)[Zr]3578\nAl (2c) [Al]12[Zr]345[Al]6789[Zr]%10%111[Zr]14[Zr]436[Al]357[Zr@@]52[Al]29%11[Zr]8%101[Al]4[Zr@]352", "cif_p1": "data_ZrAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 4.31\n_cell_length_c 5.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 107.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAl\n_chemical_formula_sum 'Zr2 Al2'\n_cell_volume 79.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr2 1 0.84 0.25 0.68 1.0\n Zr Zr3 1 0.16 0.75 0.32 1.0\n Al Al0 1 0.57 0.25 0.14 1.0\n Al Al1 1 0.43 0.75 0.86 1.0\n", "composition": "Al2Zr2", "crystal_llm_rep": "3.4 4.3 5.7\n90 107 90\nZr\n0.84 0.25 0.68\nZr\n0.16 0.75 0.32\nAl\n0.57 0.25 0.14\nAl\n0.43 0.75 0.86", "composition_energy": 1.1480000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08390", "zmatrix": "Tl\nCu 1 6.3\nCu 2 2.9 1 162\nCu 1 3.7 2 36 3 -64\nCu 4 2.8 2 46 1 24\nCu 3 2.8 2 90 4 0\nCu 2 2.8 4 46 6 0\nS 3 2.3 6 53 2 130\nS 2 2.4 7 54 5 46\nS 7 2.4 2 54 6 -46\nS 4 2.3 5 53 1 74", "atoms_params": {}, "local_env": "I4/mmm\nTl (1a) S1[Cu@]23[Cu@@]41S[Cu@]14[Cu@@]3(S2)S1.S1[Cu@]23[Cu@@]41S[Cu@]14[Cu@]3(S2)S1.[Tl].[Tl].[Tl].[Tl].[Tl]\nCu (2d) [Cu]1[S@]23[Cu][S@]45[Cu]6783[S@@]1([Cu][S@]8([Cu]26)[Cu]5)[Cu]47\nS (2e) [Cu]12[Cu@]34[Cu]5[Cu@@]61S1784[Cu@@]42[Cu@@]31[Cu@@]58[Cu@@]674\nS (2e) [Cu]12[Cu]3S42[Cu]1[Cu]34\nCu (4g) [Cu]1[S@]2[Cu]3[Cu]4562[S@]21[Cu][S@]35[Cu][S@]6[Cu]42", "cif_p1": "data_Tl(Cu3S2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 12.37\n_cell_angle_alpha 99.13\n_cell_angle_beta 99.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(Cu3S2)2\n_chemical_formula_sum 'Tl1 Cu6 S4'\n_cell_volume 185.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.5 1.0\n Cu Cu2 1 0.37 0.87 0.74 1.0\n Cu Cu3 1 0.63 0.13 0.26 1.0\n Cu Cu4 1 0.13 0.63 0.26 1.0\n Cu Cu5 1 0.87 0.37 0.74 1.0\n Cu Cu6 1 0.75 0.25 0.5 1.0\n S S7 1 0.42 0.42 0.84 1.0\n S S8 1 0.19 0.19 0.39 1.0\n S S9 1 0.81 0.81 0.61 1.0\n S S10 1 0.58 0.58 0.16 1.0\n", "composition": "Cu6S4Tl", "crystal_llm_rep": "3.9 3.9 12.4\n99 99 89\nTl\n0.00 0.00 0.00\nCu\n0.25 0.75 0.50\nCu\n0.37 0.87 0.74\nCu\n0.63 0.13 0.26\nCu\n0.13 0.63 0.26\nCu\n0.87 0.37 0.74\nCu\n0.75 0.25 0.50\nS\n0.42 0.42 0.84\nS\n0.19 0.19 0.39\nS\n0.81 0.81 0.61\nS\n0.58 0.58 0.16", "composition_energy": 1.806, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08396", "zmatrix": "Ho\nPd 1 3.0", "atoms_params": {}, "local_env": "Pm-3m\nHo (1a) [Pd]12[Ho@]34[Pd]5[Ho@@]61[Pd@@]17[Ho@]85[Pd@@]53[Ho]39%101[Pd@@]14[Ho@@]42[Pd@@]63[Ho@@]27[Pd@@]94[Ho@@]51[Pd@]8%102\nPd (1b) [Ho]12345[Ho]6789[Pd]%102[Ho]2%11%125[Pd]51[Ho]1%13%144[Pd]36[Ho]3468[Pd]87[Ho]7%159%10[Pd]9%11%133[Ho]3251[Pd]%144[Ho]68%159[Pd]%1273", "cif_p1": "data_HoPd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoPd\n_chemical_formula_sum 'Ho1 Pd1'\n_cell_volume 42.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.0 0.0 0.0 1.0\n Pd Pd0 1 0.5 0.5 0.5 1.0\n", "composition": "HoPd", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nHo\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50", "composition_energy": 0.055, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08404", "zmatrix": "Si\nSi 1 4.6\nSi 2 3.0 1 135\nSi 1 3.0 2 45 3 0\nO 1 3.5 4 85 2 67\nO 2 4.3 5 58 3 75\nO 6 2.7 5 61 2 161\nO 4 1.6 2 0 1 -35\nO 4 1.6 1 22 8 -138\nO 4 1.6 8 109 9 -120\nO 2 1.6 6 7 8 -29\nO 2 1.6 3 22 8 138", "atoms_params": {}, "local_env": "Fddd\nO (4c) [Si]O[Si]\nO (4f) [Si]O[Si]\nSi (4g) [O][Si]([O])([O])[O]", "cif_p1": "data_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 5.32\n_cell_length_c 7.79\n_cell_angle_alpha 82.15\n_cell_angle_beta 72.22\n_cell_angle_gamma 63.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si4 O8'\n_cell_volume 168.14\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.06 0.25 0.88 1.0\n Si Si1 1 0.31 0.75 0.38 1.0\n Si Si2 1 0.94 0.75 0.12 1.0\n Si Si3 1 0.69 0.25 0.62 1.0\n O O4 1 0.0 0.0 0.5 1.0\n O O5 1 0.0 0.5 0.0 1.0\n O O6 1 0.0 0.0 0.0 1.0\n O O7 1 0.5 0.5 0.5 1.0\n O O8 1 0.44 0.12 0.75 1.0\n O O9 1 0.81 0.38 0.75 1.0\n O O10 1 0.19 0.62 0.25 1.0\n O O11 1 0.56 0.88 0.25 1.0\n", "composition": "O8Si4", "crystal_llm_rep": "4.8 5.3 7.8\n82 72 63\nSi\n0.06 0.25 0.88\nSi\n0.31 0.75 0.38\nSi\n0.94 0.75 0.12\nSi\n0.69 0.25 0.62\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.00\nO\n0.50 0.50 0.50\nO\n0.44 0.12 0.75\nO\n0.81 0.38 0.75\nO\n0.19 0.62 0.25\nO\n0.56 0.88 0.25", "composition_energy": 1.0215145631067966, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08409", "zmatrix": "Cu\nPd 1 3.4\nO 1 2.0 2 100\nO 1 2.0 2 33 3 -56", "atoms_params": {}, "local_env": "Pmmm\nPd (1a) [O][Pd]([O])([O])[O]\nCu (1h) [O][Cu]([O])([O])[O]\nO (2r) [Cu]O[Cu].[Pd][Pd]", "cif_p1": "data_CuPdO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.97\n_cell_length_b 3.07\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPdO2\n_chemical_formula_sum 'Cu1 Pd1 O2'\n_cell_volume 48.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.5 0.5 0.5 1.0\n Pd Pd1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.5 0.74 1.0\n O O3 1 0.0 0.5 0.26 1.0\n", "composition": "CuO2Pd", "crystal_llm_rep": "3.0 3.1 5.3\n90 90 90\nCu\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.00 0.50 0.74\nO\n0.00 0.50 0.26", "composition_energy": 0.173, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08410", "zmatrix": "Th\nTh 1 5.4\nNi 2 3.2 1 34\nNi 1 3.2 2 34 3 180\nNi 2 3.0 3 82 4 151\nNi 5 2.9 2 61 3 85\nP 4 2.3 1 66 3 180\nP 3 2.3 6 30 5 -49\nP 3 2.3 4 39 2 -90\nP 3 2.3 4 39 9 180", "atoms_params": {}, "local_env": "P4/nmm\nNi (2a) [Th]12P3[Th]4[P@@]51[Ni]1634[P@]32[Th]5P6[Th]13\nP (2b) [Th]P12([Th])[Ni][Th@]34[Ni]2[Th@@]3([Ni]1)[Ni]4\nTh (2c) [Ni]12P3[Ni]4P5[Ni]678P2[Ni]296P6[Ni]%10P1[Ni@@]13[P@]34[Th]4%1172[P@]%101[Ni]3P1[Ni]964[Ni]58%111\nP (2c) [Ni]P123[Th]4[Ni@]56[Th]3[Ni@]36[Th]2[Ni@@]23[Th]1[Ni@@]452\nNi (2c) [P][Ni]([P])([P])([P])[P]", "cif_p1": "data_Th(NiP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 9.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th(NiP)2\n_chemical_formula_sum 'Th2 Ni4 P4'\n_cell_volume 152.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.75 0.75 0.75 1.0\n Th Th1 1 0.25 0.25 0.25 1.0\n Ni Ni2 1 0.75 0.75 0.39 1.0\n Ni Ni3 1 0.25 0.25 0.61 1.0\n Ni Ni4 1 0.25 0.75 0.0 1.0\n Ni Ni5 1 0.75 0.25 0.0 1.0\n P P6 1 0.25 0.25 0.87 1.0\n P P7 1 0.75 0.75 0.13 1.0\n P P8 1 0.75 0.25 0.5 1.0\n P P9 1 0.25 0.75 0.5 1.0\n", "composition": "Ni4P4Th2", "crystal_llm_rep": "4.1 4.1 9.0\n90 90 90\nTh\n0.75 0.75 0.75\nTh\n0.25 0.25 0.25\nNi\n0.75 0.75 0.39\nNi\n0.25 0.25 0.61\nNi\n0.25 0.75 0.00\nNi\n0.75 0.25 0.00\nP\n0.25 0.25 0.87\nP\n0.75 0.75 0.13\nP\n0.75 0.25 0.50\nP\n0.25 0.75 0.50", "composition_energy": 1.3319999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08421", "zmatrix": "Fe\nFe 1 2.7\nSn 1 4.7 2 106\nSn 1 2.8 3 38 2 115\nSn 3 3.4 4 64 1 149\nSn 1 2.8 2 62 4 51", "atoms_params": {}, "local_env": "I4/mcm\nFe (2a) [Sn]1[Sn]2[Fe]345[Fe]6782[Fe]1([Sn][Sn]58)([Sn]6[Sn]4)[Sn]7[Sn]3\nSn (4h) [Sn]1[Fe]2345[Sn]6[Sn@@]73[Fe]3895[Sn]2[Sn]2[Fe]5%10%111[Sn@]43[Fe]12%11([Sn@@]%10([Sn]65)[Sn]1[Sn]78)[Sn]9.[Sn]", "cif_p1": "data_FeSn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.38\n_cell_length_c 5.38\n_cell_angle_alpha 75.8\n_cell_angle_beta 60.31\n_cell_angle_gamma 60.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSn2\n_chemical_formula_sum 'Fe2 Sn4'\n_cell_volume 116.45\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.75 0.0 0.0 1.0\n Fe Fe1 1 0.25 0.0 0.0 1.0\n Sn Sn2 1 0.34 0.5 0.82 1.0\n Sn Sn3 1 0.66 0.5 0.18 1.0\n Sn Sn4 1 0.84 0.82 0.5 1.0\n Sn Sn5 1 0.16 0.18 0.5 1.0\n", "composition": "Fe2Sn4", "crystal_llm_rep": "5.3 5.4 5.4\n75 60 60\nFe\n0.75 0.00 0.00\nFe\n0.25 0.00 0.00\nSn\n0.34 0.50 0.82\nSn\n0.66 0.50 0.18\nSn\n0.84 0.82 0.50\nSn\n0.16 0.18 0.50", "composition_energy": 2.2939999999999996, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-08422", "zmatrix": "Ce\nCe 1 7.5\nCd 1 4.0 2 21\nCd 3 2.9 1 69 2 0\nAs 3 2.8 4 58 1 61\nAs 3 2.8 4 58 2 61\nO 2 2.4 6 72 3 -107\nO 2 2.4 7 76 6 75", "atoms_params": {}, "local_env": "P4/nmm\nO (2a) O1[Ce]O[Ce]2O[Ce](O[Ce]1)O2\nCd (2b) [Cd]1[As]2[Cd]3[Cd]4562[As]1[Cd]4[As]6[Cd][As]35\nAs (2c) [Cd]1[Cd]2[As]3[Cd]1[Cd]23.[Ce]1O[Ce]O[Ce]O[Ce]O1\nCe (2c) [O][Ce]([O])([O])[O]", "cif_p1": "data_CeCdAsO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 9.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeCdAsO\n_chemical_formula_sum 'Ce2 Cd2 As2 O2'\n_cell_volume 160.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce6 1 0.75 0.75 0.87 1.0\n Ce Ce7 1 0.25 0.25 0.13 1.0\n Cd Cd4 1 0.75 0.25 0.5 1.0\n Cd Cd5 1 0.25 0.75 0.5 1.0\n As As2 1 0.25 0.25 0.7 1.0\n As As3 1 0.75 0.75 0.3 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n", "composition": "As2Cd2Ce2O2", "crystal_llm_rep": "4.2 4.2 9.3\n90 90 90\nCe\n0.75 0.75 0.87\nCe\n0.25 0.25 0.13\nCd\n0.75 0.25 0.50\nCd\n0.25 0.75 0.50\nAs\n0.25 0.25 0.70\nAs\n0.75 0.75 0.30\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00", "composition_energy": 1.22, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08438", "zmatrix": "Sn\nSn 1 5.5\nSn 1 6.8 2 108\nSn 1 3.0 2 30 3 -158\nSn 2 3.0 4 123 1 180\nSn 3 3.0 1 45 4 0\nSn 4 3.5 1 65 6 0\nSn 2 3.5 5 65 4 -30\nSn 6 3.5 3 65 1 0\nSn 9 3.2 6 63 3 76\nSn 2 3.5 5 65 7 60\nSn 7 3.2 4 63 1 -76\nMo 9 2.9 3 53 6 143\nMo 9 2.9 7 29 6 -90\nMo 7 2.9 2 51 4 68\nMo 13 2.8 9 61 10 100\nMo 14 2.8 10 31 9 123\nMo 15 2.8 11 31 7 -32", "atoms_params": {}, "local_env": "P6_222\nMo (3a) [Sn][Mo]12([Sn])[Sn]3[Mo]4562[Sn]1[Sn]5[Mo]6([Sn]34)([Sn])[Sn]\nMo (3c) [Sn][Mo]12([Sn])[Sn]3[Mo]4562[Sn]1[Sn]5[Mo]6([Sn]34)([Sn])[Sn]\nSn (6f) [Sn]1[Mo]234[Sn]5[Sn@]62[Mo]274[Sn@]43[Mo]381[Sn]5[Sn@]13[Mo]48([Sn]7)[Sn]1[Sn]62.[Sn]\nSn (6j) [Sn][Mo]1234[Sn][Sn][Mo]567([Sn@]84[Mo]493([Sn]1)[Sn]2[Sn][Mo]58([Sn]9)([Sn]6[Sn]4)[Sn]7)[Sn]", "cif_p1": "data_Sn2Mo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 14.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2Mo\n_chemical_formula_sum 'Sn12 Mo6'\n_cell_volume 381.73\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn6 1 0.5 0.0 0.4 1.0\n Sn Sn7 1 0.5 0.5 0.73 1.0\n Sn Sn8 1 0.0 0.5 0.06 1.0\n Sn Sn9 1 0.5 0.0 0.6 1.0\n Sn Sn10 1 0.5 0.5 0.94 1.0\n Sn Sn11 1 0.0 0.5 0.27 1.0\n Sn Sn12 1 0.17 0.34 0.5 1.0\n Sn Sn13 1 0.83 0.17 0.83 1.0\n Sn Sn14 1 0.34 0.17 0.17 1.0\n Sn Sn15 1 0.66 0.83 0.17 1.0\n Sn Sn16 1 0.17 0.83 0.83 1.0\n Sn Sn17 1 0.83 0.66 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.0 0.0 0.33 1.0\n Mo Mo2 1 0.0 0.0 0.67 1.0\n Mo Mo3 1 0.5 0.0 0.0 1.0\n Mo Mo4 1 0.5 0.5 0.33 1.0\n Mo Mo5 1 0.0 0.5 0.67 1.0\n", "composition": "Mo6Sn12", "crystal_llm_rep": "5.5 5.5 14.3\n90 90 119\nSn\n0.50 0.00 0.40\nSn\n0.50 0.50 0.73\nSn\n0.00 0.50 0.06\nSn\n0.50 0.00 0.60\nSn\n0.50 0.50 0.94\nSn\n0.00 0.50 0.27\nSn\n0.17 0.34 0.50\nSn\n0.83 0.17 0.83\nSn\n0.34 0.17 0.17\nSn\n0.66 0.83 0.17\nSn\n0.17 0.83 0.83\nSn\n0.83 0.66 0.50\nMo\n0.00 0.00 0.00\nMo\n0.00 0.00 0.33\nMo\n0.00 0.00 0.67\nMo\n0.50 0.00 0.00\nMo\n0.50 0.50 0.33\nMo\n0.00 0.50 0.67", "composition_energy": 7.1400000000000015, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08445", "zmatrix": "Mn\nB 1 5.6\nB 1 2.2 2 16\nB 3 1.7 1 67 2 -25\nB 2 1.7 4 64 3 -180", "atoms_params": {}, "local_env": "Immm\nMn (1a) B1=B[B@]23[Mn]456789[B@]1(B4B26)[B@]15B9B8[B@@]37B=B1\nB (4l) [B]1[Mn]2B3[B]41B2[Mn]1B4[Mn]31", "cif_p1": "data_MnB4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 88.72\n_cell_angle_beta 67.39\n_cell_angle_gamma 67.39\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnB4\n_chemical_formula_sum 'Mn1 B4'\n_cell_volume 36.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.0 0.0 0.0 1.0\n B B0 1 0.8 0.86 0.54 1.0\n B B1 1 0.2 0.46 0.14 1.0\n B B2 1 0.2 0.14 0.46 1.0\n B B3 1 0.8 0.54 0.86 1.0\n", "composition": "B4Mn", "crystal_llm_rep": "3.0 3.8 3.8\n88 67 67\nMn\n0.00 0.00 0.00\nB\n0.80 0.86 0.54\nB\n0.20 0.46 0.14\nB\n0.20 0.14 0.46\nB\n0.80 0.54 0.86", "composition_energy": 0.7329999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08451", "zmatrix": "B\nB 1 5.9\nB 1 2.6 2 64\nB 2 2.6 1 64 3 -180\nB 2 2.6 4 63 3 -55\nB 1 2.6 3 63 4 55\nB 6 2.6 4 30 2 -61\nB 5 2.6 3 30 1 61\nO 8 1.4 5 20 2 -33\nO 6 1.4 7 20 9 -68\nO 2 1.5 4 33 5 -9\nO 1 1.5 8 79 9 -92\nO 4 1.5 11 105 5 20\nO 3 1.5 1 33 8 9\nO 4 1.4 11 113 13 127\nO 2 1.4 11 116 15 61\nO 6 1.5 1 30 14 -142\nO 5 1.5 13 59 11 141\nO 8 1.5 12 59 14 -141\nO 7 1.5 4 30 15 -106", "atoms_params": {}, "local_env": "Cmc2_1\nO (4a) [B]O[B]\nO (8b) [B]O[B].[B]\nB (8b) [O][B]([O])([O])[O]", "cif_p1": "data_B2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 7.88\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2O3\n_chemical_formula_sum 'B8 O12'\n_cell_volume 153.34\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.34 0.83 0.43 1.0\n B B1 1 0.66 0.17 0.93 1.0\n B B2 1 0.66 0.83 0.93 1.0\n B B3 1 0.34 0.17 0.43 1.0\n B B4 1 0.84 0.33 0.43 1.0\n B B5 1 0.16 0.67 0.93 1.0\n B B6 1 0.16 0.33 0.93 1.0\n B B7 1 0.84 0.67 0.43 1.0\n O O8 1 0.76 0.5 0.5 1.0\n O O9 1 0.24 0.5 1.0 1.0\n O O10 1 0.63 0.21 0.58 1.0\n O O11 1 0.37 0.79 0.08 1.0\n O O12 1 0.37 0.21 0.08 1.0\n O O13 1 0.63 0.79 0.58 1.0\n O O14 1 0.26 0.0 0.5 1.0\n O O15 1 0.74 0.0 1.0 1.0\n O O16 1 0.13 0.71 0.58 1.0\n O O17 1 0.87 0.29 0.08 1.0\n O O18 1 0.87 0.71 0.08 1.0\n O O19 1 0.13 0.29 0.58 1.0\n", "composition": "B8O12", "crystal_llm_rep": "4.7 7.9 4.2\n90 90 90\nB\n0.34 0.83 0.43\nB\n0.66 0.17 0.93\nB\n0.66 0.83 0.93\nB\n0.34 0.17 0.43\nB\n0.84 0.33 0.43\nB\n0.16 0.67 0.93\nB\n0.16 0.33 0.93\nB\n0.84 0.67 0.43\nO\n0.76 0.50 0.50\nO\n0.24 0.50 1.00\nO\n0.63 0.21 0.58\nO\n0.37 0.79 0.08\nO\n0.37 0.21 0.08\nO\n0.63 0.79 0.58\nO\n0.26 0.00 0.50\nO\n0.74 0.00 1.00\nO\n0.13 0.71 0.58\nO\n0.87 0.29 0.08\nO\n0.87 0.71 0.08\nO\n0.13 0.29 0.58", "composition_energy": 2.16, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08485", "zmatrix": "Cu\nCu 1 2.8\nCu 1 2.6 2 57\nCu 3 4.0 1 94 2 -92\nSb 3 2.7 4 45 1 147\nSb 4 2.7 1 24 2 -48", "atoms_params": {}, "local_env": "P4/nmm\nCu (2a) [Sb]12[Cu@]34[Cu]5[Cu@@]61[Cu@]12[Cu]2785[Cu]3[Cu@@]3([Sb]42)[Cu@@]27[Sb]6[Cu@]12[Sb]83\nSb (2c) [Cu][Sb]1[Cu]234[Cu]51([Cu]2)[Cu][Cu@@]15[Cu@]4([Cu]3)[Cu]1\nCu (2c) [Sb][Cu]1234[Sb]5[Cu]673[Cu]32([Cu]21([Cu]456[Sb]2)[Sb]3)[Sb]7", "cif_p1": "data_Cu2Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 6.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2Sb\n_chemical_formula_sum 'Cu4 Sb2'\n_cell_volume 98.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.75 0.25 0.0 1.0\n Cu Cu1 1 0.25 0.75 0.0 1.0\n Cu Cu2 1 0.25 0.25 0.27 1.0\n Cu Cu3 1 0.75 0.75 0.73 1.0\n Sb Sb4 1 0.25 0.25 0.7 1.0\n Sb Sb5 1 0.75 0.75 0.3 1.0\n", "composition": "Cu4Sb2", "crystal_llm_rep": "4.0 4.0 6.1\n90 90 90\nCu\n0.75 0.25 0.00\nCu\n0.25 0.75 0.00\nCu\n0.25 0.25 0.27\nCu\n0.75 0.75 0.73\nSb\n0.25 0.25 0.70\nSb\n0.75 0.75 0.30", "composition_energy": 0.918, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08488", "zmatrix": "Cu\nCu 1 4.8\nCu 2 2.9 1 72\nCu 2 2.6 1 32 3 121\nCu 3 2.6 4 48 1 46\nCu 2 2.9 3 60 4 -125\nSn 4 2.8 5 58 1 69\nSn 2 2.8 3 58 6 69", "atoms_params": {}, "local_env": "P6_3/mmc\nSn (2c) [Cu]1234[Cu]567[Cu@@]83[Cu@@]39[Cu@@]%102[Cu@@]21[Cu@@]16[Cu@@]67[Cu@@]83[Cu@]39[Cu]7%102[Sn]45[Cu]1637\nCu (6h) [Cu@@]123[Cu@@]45[Sn@@]61[Cu]178[Sn@@]95[Cu]5%10%11[Sn@]24[Cu]245[Sn@@]53[Cu]361[Cu]125[Cu]79%10[Cu]8%11431", "cif_p1": "data_Cu3Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.54\n_cell_length_b 5.54\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu3Sn\n_chemical_formula_sum 'Cu6 Sn2'\n_cell_volume 115.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.16 0.84 0.75 1.0\n Cu Cu1 1 0.31 0.16 0.25 1.0\n Cu Cu2 1 0.84 0.69 0.25 1.0\n Cu Cu3 1 0.16 0.31 0.75 1.0\n Cu Cu4 1 0.69 0.84 0.75 1.0\n Cu Cu5 1 0.84 0.16 0.25 1.0\n Sn Sn6 1 0.33 0.67 0.25 1.0\n Sn Sn7 1 0.67 0.33 0.75 1.0\n", "composition": "Cu6Sn2", "crystal_llm_rep": "5.5 5.5 4.3\n90 90 120\nCu\n0.16 0.84 0.75\nCu\n0.31 0.16 0.25\nCu\n0.84 0.69 0.25\nCu\n0.16 0.31 0.75\nCu\n0.69 0.84 0.75\nCu\n0.84 0.16 0.25\nSn\n0.33 0.67 0.25\nSn\n0.67 0.33 0.75", "composition_energy": 1.164, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08492", "zmatrix": "Ca\nCu 1 3.2\nO 2 1.9 1 52\nO 2 1.9 1 52 3 126", "atoms_params": {}, "local_env": "P4/mmm\nCu (1a) [O][Cu]([O])([O])[O]\nCa (1d) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nO (2f) O1[Cu]234[Ca][Cu]1([Ca]2)([Ca]3)[Ca]4", "cif_p1": "data_CaCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.21\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCuO2\n_chemical_formula_sum 'Ca1 Cu1 O2'\n_cell_volume 48.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Cu Cu1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.0 0.5 0.0 1.0\n", "composition": "CaCuO2", "crystal_llm_rep": "3.2 3.9 3.9\n90 90 90\nCa\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00", "composition_energy": 0.363, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-08493", "zmatrix": "Y\nY 1 7.6\nGe 1 3.0 2 30\nGe 2 3.0 3 47 1 0\nGe 1 3.0 3 77 4 105\nGe 2 3.0 4 77 3 -105\nGe 4 2.5 3 48 1 -28\nGe 3 2.5 4 48 2 28", "atoms_params": {}, "local_env": "Cmcm\nY (2c) [Ge]1[Ge][Y]23([Ge]1)([Ge][Ge][Ge]2)[Ge]1[Ge][Ge]3[Ge]1\nGe (2c) [Ge][Y]1[Ge][Ge]2([Ge][Y]1[Ge]2)[Ge]\nGe (2c) [Ge][Y]1[Ge][Ge]2([Ge][Y]1[Ge]2)[Ge]\nGe (2c) [Y]1234[Y@]56[Y@]71[Ge@]15[Ge@]52[Y]284[Ge@]31[Y@]62[Y@@]758", "cif_p1": "data_YGe3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 4.05\n_cell_length_c 10.71\n_cell_angle_alpha 100.91\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGe3\n_chemical_formula_sum 'Y2 Ge6'\n_cell_volume 168.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y6 1 0.25 0.58 0.16 1.0\n Y Y7 1 0.75 0.42 0.84 1.0\n Ge Ge0 1 0.25 0.19 0.38 1.0\n Ge Ge1 1 0.75 0.81 0.62 1.0\n Ge Ge2 1 0.75 0.04 0.08 1.0\n Ge Ge3 1 0.25 0.96 0.92 1.0\n Ge Ge4 1 0.75 0.69 0.38 1.0\n Ge Ge5 1 0.25 0.31 0.62 1.0\n", "composition": "Ge6Y2", "crystal_llm_rep": "3.9 4.1 10.7\n100 90 90\nY\n0.25 0.58 0.16\nY\n0.75 0.42 0.84\nGe\n0.25 0.19 0.38\nGe\n0.75 0.81 0.62\nGe\n0.75 0.04 0.08\nGe\n0.25 0.96 0.92\nGe\n0.75 0.69 0.38\nGe\n0.25 0.31 0.62", "composition_energy": 2.418, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-08495", "zmatrix": "V\nV 1 6.7\nCu 1 3.3 2 67\nO 1 1.7 3 117 2 -179\nO 2 1.7 3 147 1 -178\nO 1 1.7 3 28 4 76\nO 2 1.7 5 107 1 -135\nO 1 2.1 6 101 4 179\nO 2 2.1 7 101 8 -3", "atoms_params": {}, "local_env": "P-1\nCu (1a) [O][Cu]([O])([O])[O].[O].[O]\nV (2i) [O][V]([O])([O])([O])[O]\nO (2i) [V]1O[V]O[V]O1\nO (2i) [V]O[Cu]\nO (2i) [V]O[Cu]", "cif_p1": "data_V2CuO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 5.1\n_cell_length_c 6.6\n_cell_angle_alpha 73.54\n_cell_angle_beta 109.43\n_cell_angle_gamma 138.03\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2CuO6\n_chemical_formula_sum 'V2 Cu1 O6'\n_cell_volume 104.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.79 0.18 0.34 1.0\n V V1 1 0.21 0.82 0.66 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n O O3 1 0.97 0.03 0.27 1.0\n O O4 1 0.03 0.97 0.73 1.0\n O O5 1 0.59 0.28 0.11 1.0\n O O6 1 0.41 0.72 0.89 1.0\n O O7 1 0.7 0.31 0.57 1.0\n O O8 1 0.3 0.69 0.43 1.0\n", "composition": "CuO6V2", "crystal_llm_rep": "4.9 5.1 6.6\n73 109 138\nV\n0.79 0.18 0.34\nV\n0.21 0.82 0.66\nCu\n0.00 0.00 0.00\nO\n0.97 0.03 0.27\nO\n0.03 0.97 0.73\nO\n0.59 0.28 0.11\nO\n0.41 0.72 0.89\nO\n0.70 0.31 0.57\nO\n0.30 0.69 0.43", "composition_energy": 0.397, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08498", "zmatrix": "B\nB 1 2.4\nMo 2 2.4 1 60\nMo 2 4.0 1 107 3 103\nMo 2 2.4 1 60 3 90\nMo 2 2.4 5 69 4 -49", "atoms_params": {}, "local_env": "I4/mcm\nB (2a) [Mo]1234[B@]56[Mo]782[Mo]29%101[Mo]1%11%123[Mo]3%1345[Mo]467([B@@]9%113)[Mo]38%10[B@@]21[Mo]%12%1343\nMo (4h) [Mo]12[Mo]345[Mo@@]62[B@]23[Mo]374[Mo]485[B@@]51[Mo]19%10[Mo]%11%12%136[B@]69[Mo]923[Mo]2781[Mo]145[B@]%10%11[Mo@@]%121[Mo]%13692", "cif_p1": "data_BMo2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 105.66\n_cell_angle_beta 105.66\n_cell_angle_gamma 117.41\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMo2\n_chemical_formula_sum 'B2 Mo4'\n_cell_volume 73.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75 0.75 0.0 1.0\n B B1 1 0.25 0.25 0.0 1.0\n Mo Mo2 1 0.83 0.33 0.16 1.0\n Mo Mo3 1 0.17 0.67 0.84 1.0\n Mo Mo4 1 0.67 0.83 0.5 1.0\n Mo Mo5 1 0.33 0.17 0.5 1.0\n", "composition": "B2Mo4", "crystal_llm_rep": "4.6 4.6 4.6\n105 105 117\nB\n0.75 0.75 0.00\nB\n0.25 0.25 0.00\nMo\n0.83 0.33 0.16\nMo\n0.17 0.67 0.84\nMo\n0.67 0.83 0.50\nMo\n0.33 0.17 0.50", "composition_energy": 0.5840000000000001, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-08525", "zmatrix": "Li\nLi 1 5.7\nAl 1 3.2 2 32\nAl 2 3.2 1 32 3 -180\nH 3 1.6 2 31 4 57\nH 3 1.6 5 117 1 -84\nH 4 1.6 2 33 5 155\nH 6 2.6 7 47 2 99\nH 4 1.6 1 31 6 -25\nH 4 1.6 5 67 7 116\nH 3 1.6 1 33 9 -155\nH 10 2.6 11 47 5 121", "atoms_params": {}, "local_env": "I4_1/a\nAl (2a) [AlH4]\nLi (2b) [H].[H].[H].[H].[H].[H].[H].[H].[Li]\nH (8f) [Li].[Li].[AlH]", "cif_p1": "data_LiAlH4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 6.05\n_cell_angle_alpha 112.23\n_cell_angle_beta 112.23\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlH4\n_chemical_formula_sum 'Li2 Al2 H8'\n_cell_volume 106.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.62 0.88 0.25 1.0\n Li Li1 1 0.38 0.12 0.75 1.0\n Al Al2 1 0.12 0.38 0.25 1.0\n Al Al3 1 0.88 0.62 0.75 1.0\n H H4 1 0.38 0.21 0.42 1.0\n H H5 1 0.04 0.71 0.42 1.0\n H H6 1 0.71 0.54 0.92 1.0\n H H7 1 0.21 0.88 0.92 1.0\n H H8 1 0.62 0.79 0.58 1.0\n H H9 1 0.96 0.29 0.58 1.0\n H H10 1 0.29 0.46 0.08 1.0\n H H11 1 0.79 0.12 0.08 1.0\n", "composition": "Al2H8Li2", "crystal_llm_rep": "4.6 4.6 6.0\n112 112 90\nLi\n0.62 0.88 0.25\nLi\n0.38 0.12 0.75\nAl\n0.12 0.38 0.25\nAl\n0.88 0.62 0.75\nH\n0.38 0.21 0.42\nH\n0.04 0.71 0.42\nH\n0.71 0.54 0.92\nH\n0.21 0.88 0.92\nH\n0.62 0.79 0.58\nH\n0.96 0.29 0.58\nH\n0.29 0.46 0.08\nH\n0.79 0.12 0.08", "composition_energy": 1.4120000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08531", "zmatrix": "Mg\nMg 1 5.4\nH 2 2.7 1 22\nH 3 2.1 1 60 2 0\nO 3 1.0 2 42 4 180\nO 4 1.0 1 42 3 180\nO 1 2.2 6 86 4 -134", "atoms_params": {}, "local_env": "P-3m1\nO (1a) [Mg][Mg][Mg]O[Mg][Mg][Mg]\nH (2d) [OH]\nO (2d) [OH]\nMg (2d) [O][Mg][O].[O].[O].[O].[O]", "cif_p1": "data_Mg2H2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.1\n_cell_length_b 3.1\n_cell_length_c 7.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2H2O3\n_chemical_formula_sum 'Mg2 H2 O3'\n_cell_volume 62.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg5 1 0.33 0.67 0.16 1.0\n Mg Mg6 1 0.67 0.33 0.84 1.0\n H H0 1 0.33 0.67 0.57 1.0\n H H1 1 0.67 0.33 0.43 1.0\n O O2 1 0.33 0.67 0.7 1.0\n O O3 1 0.67 0.33 0.3 1.0\n O O4 1 0.0 0.0 0.0 1.0\n", "composition": "H2Mg2O3", "crystal_llm_rep": "3.1 3.1 7.5\n90 90 119\nMg\n0.33 0.67 0.16\nMg\n0.67 0.33 0.84\nH\n0.33 0.67 0.57\nH\n0.67 0.33 0.43\nO\n0.33 0.67 0.70\nO\n0.67 0.33 0.30\nO\n0.00 0.00 0.00", "composition_energy": 0.49, "geometry_energy": 0.8571428571428571}, {"mbid": "mb-log-gvrh-08536", "zmatrix": "Ba\nAs 1 3.5\nAs 1 3.9 2 66\nPd 3 2.6 2 38 1 90\nPd 2 2.6 3 38 4 180", "atoms_params": {}, "local_env": "I4/mmm\nBa (1a) [As]12[As]3[Pd@@]45[Pd@]63[As]3[As]7[Pd@]81[Pd@@]12[As]2[Pd@]91[Pd@]78[As]9[As]1[Pd@@]5([As]42)[Pd@@]631.[Ba]\nPd (2d) [Ba]1[As]2[Ba][As]1[Pd@@]12[As]2[Ba][As]1[Ba]2\nAs (2e) [Ba]1[As]2[Ba][Pd@@]34[Pd]561[Ba][Pd]6([Ba]2)([As]35)[Pd]4", "cif_p1": "data_Ba(AsPd)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 6.23\n_cell_angle_alpha 111.31\n_cell_angle_beta 111.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba(AsPd)2\n_chemical_formula_sum 'Ba1 As2 Pd2'\n_cell_volume 109.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.0 0.0 0.0 1.0\n As As0 1 0.63 0.63 0.26 1.0\n As As1 1 0.37 0.37 0.74 1.0\n Pd Pd2 1 0.75 0.25 0.5 1.0\n Pd Pd3 1 0.25 0.75 0.5 1.0\n", "composition": "As2BaPd2", "crystal_llm_rep": "4.5 4.5 6.2\n111 111 89\nBa\n0.00 0.00 0.00\nAs\n0.63 0.63 0.26\nAs\n0.37 0.37 0.74\nPd\n0.75 0.25 0.50\nPd\n0.25 0.75 0.50", "composition_energy": 1.078, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-08541", "zmatrix": "Sm\nSm 1 3.7\nTl 1 3.4 2 123\nTl 1 3.4 2 57 3 -60\nCd 4 2.9 1 65 2 73\nCd 3 2.9 1 65 4 -60", "atoms_params": {}, "local_env": "P6_3/mmc\nSm (2a) [Cd]12[Tl]3[Sm@]42[Cd@]23[Sm]35([Tl]1[Cd]4[Tl]23)[Cd@]12[Tl]3[Sm]4672[Cd@@]5([Tl]14)[Tl]6[Cd]37\nCd (2c) [Tl]12[Sm]3[Tl]4[Sm@@]53[Cd]3674[Sm]1[Sm]3[Tl]5[Sm@@]13[Sm@@]2([Tl]61)[Tl]73\nTl (2d) [Cd]12[Sm@]34[Cd]567[Sm@]82[Cd]29%10[Sm@]%111[Cd]13([Sm@]45[Cd]([Sm@@]2%111)[Sm@@]689)[Tl]7%10", "cif_p1": "data_SmTlCd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 7.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmTlCd\n_chemical_formula_sum 'Sm2 Tl2 Cd2'\n_cell_volume 160.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.5 1.0\n Sm Sm1 1 0.0 0.0 0.0 1.0\n Tl Tl2 1 0.33 0.67 0.75 1.0\n Tl Tl3 1 0.67 0.33 0.25 1.0\n Cd Cd4 1 0.33 0.67 0.25 1.0\n Cd Cd5 1 0.67 0.33 0.75 1.0\n", "composition": "Cd2Sm2Tl2", "crystal_llm_rep": "5.0 5.0 7.4\n90 90 119\nSm\n0.00 0.00 0.50\nSm\n0.00 0.00 0.00\nTl\n0.33 0.67 0.75\nTl\n0.67 0.33 0.25\nCd\n0.33 0.67 0.25\nCd\n0.67 0.33 0.75", "composition_energy": 1.832, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08542", "zmatrix": "Te\nTe 1 6.6\nO 2 2.0 1 124\nO 2 2.0 3 91 1 -134\nO 2 2.0 3 91 4 -91\nO 2 2.0 4 89 5 89\nO 2 2.0 5 89 3 89\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "R-3c\nTe (2b) [O][Te][O].[O].[O].[O].[O]\nO (6e) [O][Te][O].[O][Te][O].[O]", "cif_p1": "data_TeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.28\n_cell_length_b 5.28\n_cell_length_c 5.28\n_cell_angle_alpha 57.05\n_cell_angle_beta 57.05\n_cell_angle_gamma 57.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeO3\n_chemical_formula_sum 'Te2 O6'\n_cell_volume 97.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te6 1 0.0 0.0 0.0 1.0\n Te Te7 1 0.5 0.5 0.5 1.0\n O O0 1 0.89 0.61 0.25 1.0\n O O1 1 0.25 0.89 0.61 1.0\n O O2 1 0.61 0.25 0.89 1.0\n O O3 1 0.11 0.39 0.75 1.0\n O O4 1 0.75 0.11 0.39 1.0\n O O5 1 0.39 0.75 0.11 1.0\n", "composition": "O6Te2", "crystal_llm_rep": "5.3 5.3 5.3\n57 57 57\nTe\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nO\n0.89 0.61 0.25\nO\n0.25 0.89 0.61\nO\n0.61 0.25 0.89\nO\n0.11 0.39 0.75\nO\n0.75 0.11 0.39\nO\n0.39 0.75 0.11", "composition_energy": 1.1560000000000004, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-08546", "zmatrix": "Zr\nZr 1 3.9\nZr 2 3.9 1 160\nSn 3 3.1 2 52 1 49\nSn 2 3.1 4 97 1 -102\nSn 1 3.1 2 52 4 -9\nIr 4 2.7 5 30 2 -116\nIr 5 2.7 6 30 1 -37\nIr 4 2.7 6 51 2 74", "atoms_params": {}, "local_env": "P-62m\nIr (1b) [Sn]12[Zr@]34[Sn]5[Zr@@]61[Sn]1[Ir]7825[Sn]3[Zr@@]1([Sn]47)[Sn]68\nIr (2c) [Ir]12345[Zr]678[Sn@]93[Zr]3%1056[Sn@@]52[Zr]2643[Sn@]31[Zr@@]7([Zr@@]852)[Zr]9%1063\nSn (3f) [Ir]12[Zr@]34[Zr@@]56[Ir]783[Sn@@]32[Ir]29%10[Zr@]%111[Zr]472[Zr]68%10[Zr@]9%11[Ir]53\nZr (3g) [Sn]1[Ir]2[Sn][Ir]345[Zr]672([Ir]1[Sn]3)[Sn]([Ir]6[Sn]5)[Ir]7[Sn]4", "cif_p1": "data_ZrSnIr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.38\n_cell_length_b 7.38\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSnIr\n_chemical_formula_sum 'Zr3 Sn3 Ir3'\n_cell_volume 176.68\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.6 0.5 1.0\n Zr Zr1 1 0.4 0.4 0.5 1.0\n Zr Zr2 1 0.6 0.0 0.5 1.0\n Sn Sn3 1 0.27 0.0 0.0 1.0\n Sn Sn4 1 0.73 0.73 0.0 1.0\n Sn Sn5 1 0.0 0.27 0.0 1.0\n Ir Ir6 1 0.67 0.33 0.0 1.0\n Ir Ir7 1 0.33 0.67 0.0 1.0\n Ir Ir8 1 0.0 0.0 0.5 1.0\n", "composition": "Ir3Sn3Zr3", "crystal_llm_rep": "7.4 7.4 3.7\n90 90 120\nZr\n0.00 0.60 0.50\nZr\n0.40 0.40 0.50\nZr\n0.60 0.00 0.50\nSn\n0.27 0.00 0.00\nSn\n0.73 0.73 0.00\nSn\n0.00 0.27 0.00\nIr\n0.67 0.33 0.00\nIr\n0.33 0.67 0.00\nIr\n0.00 0.00 0.50", "composition_energy": 2.127, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08548", "zmatrix": "Fe\nFe 1 3.9\nFe 2 2.8 1 45\nFe 2 4.6 1 90 3 -115\nFe 4 3.9 1 50 2 98\nFe 4 3.9 5 60 1 -61\nFe 3 2.8 2 90 1 -90\nFe 4 2.4 2 29 7 33\nFe 5 2.4 1 29 2 33\nFe 6 2.4 1 29 7 -33\nFe 4 2.4 5 36 6 36\nSi 9 2.4 11 55 1 -45\nSi 10 2.4 11 55 9 -46\nSi 8 2.4 11 55 9 46\nSi 11 2.4 8 55 10 46\nSi 11 2.4 4 70 5 -59", "atoms_params": {}, "local_env": "Pm-3m\nSi (1a) [Fe]12[Fe@]34[Fe@]56[Fe@]71[Fe]189%10[Fe@@]%112[Fe]2%124[Fe]4%13%143[Fe@]35[Fe]5%1571[Si]6924[Fe]128%11[Fe@@]%12%13[Fe]%14351[Fe@@]%10%152\nSi (1b) [Fe]1234[Si@@]56[Fe]789%10[Si]%11%12%133[Fe]3%14%154[Si@@]41[Fe]157%11[Fe]5%13%144[Si@@]4%15[Fe]7%11%13[Si@]23[Fe]6%127[Si@@]9%11[Fe]%104%13[Si@@]815\nSi (3c) [Fe]12345[Fe]6789[Fe]%102[Fe]2%11%125[Si]51[Fe]1%13%144[Fe]36[Fe]3468[Si]87[Fe]7%159%10[Si]9%11%133[Fe]3251[Fe]%144[Fe]68%159[Fe]%1273\nFe (3d) [Si@]123[Fe]456[Fe]7893[Fe]3%10%112[Fe]2%12%131[Fe]1%14%154[Fe]4%16%17%13[Si@@]62[Fe]26%15[Si@]57[Fe]59%142[Si@]8%10[Fe]%111%16([Si@]3%124)[Si@]%1765\nFe (8g) [Si@@]123[Fe@]45[Fe]6789[Si]%10%114[Fe@@]42[Si]2%12%13%14[Fe@@]%151[Si]156[Fe]53%102[Fe]23%12%15[Fe@@]71[Si]1692[Fe]4%135([Fe@@]8%111)[Fe@]%1436", "cif_p1": "data_Fe11Si5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe11Si5\n_chemical_formula_sum 'Fe11 Si5'\n_cell_volume 173.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe5 1 0.25 0.75 0.75 1.0\n Fe Fe6 1 0.75 0.25 0.75 1.0\n Fe Fe7 1 0.75 0.75 0.75 1.0\n Fe Fe8 1 0.5 0.0 0.0 1.0\n Fe Fe9 1 0.0 0.0 0.5 1.0\n Fe Fe10 1 0.0 0.5 0.0 1.0\n Fe Fe11 1 0.75 0.75 0.25 1.0\n Fe Fe12 1 0.75 0.25 0.25 1.0\n Fe Fe13 1 0.25 0.25 0.75 1.0\n Fe Fe14 1 0.25 0.75 0.25 1.0\n Fe Fe15 1 0.25 0.25 0.25 1.0\n Si Si0 1 0.5 0.5 0.5 1.0\n Si Si1 1 0.0 0.5 0.5 1.0\n Si Si2 1 0.5 0.0 0.5 1.0\n Si Si3 1 0.5 0.5 0.0 1.0\n Si Si4 1 0.0 0.0 0.0 1.0\n", "composition": "Fe11Si5", "crystal_llm_rep": "5.6 5.6 5.6\n90 90 90\nFe\n0.25 0.75 0.75\nFe\n0.75 0.25 0.75\nFe\n0.75 0.75 0.75\nFe\n0.50 0.00 0.00\nFe\n0.00 0.00 0.50\nFe\n0.00 0.50 0.00\nFe\n0.75 0.75 0.25\nFe\n0.75 0.25 0.25\nFe\n0.25 0.25 0.75\nFe\n0.25 0.75 0.25\nFe\n0.25 0.25 0.25\nSi\n0.50 0.50 0.50\nSi\n0.00 0.50 0.50\nSi\n0.50 0.00 0.50\nSi\n0.50 0.50 0.00\nSi\n0.00 0.00 0.00", "composition_energy": 0.8198932038834952, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08552", "zmatrix": "Li\nLi 1 4.0\nNd 1 4.0 2 60\nNd 2 4.0 1 60 3 180\nS 1 6.3 4 72 2 -125\nS 2 2.8 4 45 1 -55\nS 1 2.8 4 45 6 -180\nS 7 4.0 5 60 4 55", "atoms_params": {}, "local_env": "I4_1/amd\nNd (2a) [S][Nd]([S])([S])([S])([S])[S]\nLi (2b) [Li].[S].[S].[S].[S].[S].[S]\nS (4e) [Nd][S]([Nd])[Nd].[Li].[Li].[Li]", "cif_p1": "data_LiNdS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.97\n_cell_length_b 10.56\n_cell_length_c 6.94\n_cell_angle_alpha 29.17\n_cell_angle_beta 54.92\n_cell_angle_gamma 41.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNdS2\n_chemical_formula_sum 'Li2 Nd2 S4'\n_cell_volume 180.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 1.0 1.0\n Li Li1 1 0.25 0.5 0.0 1.0\n Nd Nd2 1 0.0 0.0 1.0 1.0\n Nd Nd3 1 0.75 0.5 0.0 1.0\n S S4 1 0.25 1.0 0.5 1.0\n S S5 1 0.75 0.0 0.5 1.0\n S S6 1 0.5 0.5 0.5 1.0\n S S7 1 1.0 0.5 0.5 1.0\n", "composition": "Li2Nd2S4", "crystal_llm_rep": "8.0 10.6 6.9\n29 54 41\nLi\n0.50 0.00 1.00\nLi\n0.25 0.50 0.00\nNd\n0.00 0.00 1.00\nNd\n0.75 0.50 0.00\nS\n0.25 1.00 0.50\nS\n0.75 0.00 0.50\nS\n0.50 0.50 0.50\nS\n1.00 0.50 0.50", "composition_energy": 1.1660000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08554", "zmatrix": "Hg\nPt 1 4.3\nO 2 2.1 1 37\nO 2 2.1 3 180 1 128", "atoms_params": {}, "local_env": "R-3m\nHg (1a) [O].[O].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]\nPt (1b) [O][Pt]([O])([O])([O])([O])[O]\nO (2c) [Pt]O[Pt].[Pt]", "cif_p1": "data_HgPtO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.2\n_cell_length_b 7.96\n_cell_length_c 3.2\n_cell_angle_alpha 101.6\n_cell_angle_beta 60.0\n_cell_angle_gamma 101.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPtO2\n_chemical_formula_sum 'Hg1 Pt1 O2'\n_cell_volume 68.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n O O2 1 0.13 0.38 0.13 1.0\n O O3 1 0.87 0.62 0.87 1.0\n", "composition": "HgO2Pt", "crystal_llm_rep": "3.2 8.0 3.2\n101 60 101\nHg\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50\nO\n0.13 0.38 0.13\nO\n0.87 0.62 0.87", "composition_energy": 0.585, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08558", "zmatrix": "Ti\nTi 1 3.5\nNi 2 3.0 1 90\nSe 1 2.6 2 135 3 37\nSe 2 2.6 3 124 1 -149\nSe 2 2.6 1 47 5 3\nSe 3 2.5 1 25 2 93", "atoms_params": {}, "local_env": "C2/m\nNi (1a) [Se][Ni]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Ni]1[Se][Ti]2[Ti]1[Ti]2.[Se]\nTi (2i) [Se][Ti]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Ti]1[Ti][Ni][Se][Ni]1.[Ti]", "cif_p1": "data_Ti2NiSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 6.17\n_cell_length_c 6.92\n_cell_angle_alpha 116.26\n_cell_angle_beta 105.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2NiSe4\n_chemical_formula_sum 'Ti2 Ni1 Se4'\n_cell_volume 131.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.74 0.5 1.0\n Ti Ti1 1 0.25 0.26 0.5 1.0\n Ni Ni2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.62 0.95 0.24 1.0\n Se Se4 1 0.38 0.05 0.76 1.0\n Se Se5 1 0.88 0.55 0.77 1.0\n Se Se6 1 0.12 0.45 0.23 1.0\n", "composition": "NiSe4Ti2", "crystal_llm_rep": "3.6 6.2 6.9\n116 105 90\nTi\n0.75 0.74 0.50\nTi\n0.25 0.26 0.50\nNi\n0.00 0.00 0.00\nSe\n0.62 0.95 0.24\nSe\n0.38 0.05 0.76\nSe\n0.88 0.55 0.77\nSe\n0.12 0.45 0.23", "composition_energy": 1.2129999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08561", "zmatrix": "Li\nLi 1 2.9\nFe 1 2.9 2 61\nNi 3 2.9 1 61 2 -111\nO 3 2.0 4 44 1 126\nO 4 2.0 3 44 1 54\nO 3 2.0 2 44 6 -180\nO 2 2.3 7 94 6 180", "atoms_params": {}, "local_env": "I-4m2\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nFe (1c) [O][Fe]([O])([O])([O])([O])[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li][Fe]O[Ni].[Li][Fe][Li]\nO (2f) [Li][Ni]O[Fe].[Li][Ni][Li]", "cif_p1": "data_Li2FeNiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 5.13\n_cell_length_c 5.13\n_cell_angle_alpha 132.99\n_cell_angle_beta 132.99\n_cell_angle_gamma 68.67\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeNiO4\n_chemical_formula_sum 'Li2 Fe1 Ni1 O4'\n_cell_volume 71.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Fe Fe2 1 0.75 0.25 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n O O4 1 0.52 0.02 0.5 1.0\n O O5 1 0.23 0.23 0.0 1.0\n O O6 1 0.98 0.48 0.5 1.0\n O O7 1 0.77 0.77 0.0 1.0\n", "composition": "FeLi2NiO4", "crystal_llm_rep": "5.1 5.1 5.1\n132 132 68\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nFe\n0.75 0.25 0.50\nNi\n0.00 0.00 0.00\nO\n0.52 0.02 0.50\nO\n0.23 0.23 0.00\nO\n0.98 0.48 0.50\nO\n0.77 0.77 0.00", "composition_energy": 0.318, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-08562", "zmatrix": "Ta\nTa 1 2.9\nTa 2 2.9 1 110\nTa 1 2.9 2 110 3 180\nCo 2 2.8 1 58 3 90\nCo 3 2.8 5 61 2 180\nCo 5 2.4 1 64 4 34\nCo 7 2.4 2 65 5 -147\nCo 8 2.4 7 60 1 -35\nCo 2 2.8 3 59 1 30\nCo 10 2.4 1 65 5 -92\nCo 11 2.4 10 60 5 29", "atoms_params": {}, "local_env": "P6_3/mmc\nCo (2a) [Ta]1234[Ta]567[Co]89%102[Ta]2%111[Co]1%12%133[Co]3%1445[Ta]456[Co]6%1578[Co]789%11[Ta]921[Co]%13%144([Co]%10%12367)[Ta]5%1589\nTa (4f) [Co]1234[Co]567[Co]891[Ta]1%10%113[Co]3%122[Ta]2%1345[Co]456[Ta]6%1478[Co]791[Co]189%11[Co]%11%15%10%12[Co]%10%1232[Co]23%134[Co]4%1356[Co]%1471([Ta]8%11%1024)[Ta]9%15%123%13\nCo (6h) [Co]12345[Co]6789[Co]%10%11%122[Co]2%13%141[Co]136%10[Ta]367[Co]7%10%155[Co]5%16%174[Ta]8%11([Ta]9375)[Ta]%12%13%16[Ta]%14%15%17[Ta]216%10", "cif_p1": "data_TaCo2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 7.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCo2\n_chemical_formula_sum 'Ta4 Co8'\n_cell_volume 152.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.67 0.33 0.56 1.0\n Ta Ta1 1 0.33 0.67 0.44 1.0\n Ta Ta2 1 0.33 0.67 0.06 1.0\n Ta Ta3 1 0.67 0.33 0.94 1.0\n Co Co4 1 0.0 0.0 0.5 1.0\n Co Co5 1 0.0 0.0 0.0 1.0\n Co Co6 1 0.17 0.34 0.75 1.0\n Co Co7 1 0.17 0.83 0.75 1.0\n Co Co8 1 0.66 0.83 0.75 1.0\n Co Co9 1 0.83 0.66 0.25 1.0\n Co Co10 1 0.83 0.17 0.25 1.0\n Co Co11 1 0.34 0.17 0.25 1.0\n", "composition": "Co8Ta4", "crystal_llm_rep": "4.8 4.8 7.7\n90 90 119\nTa\n0.67 0.33 0.56\nTa\n0.33 0.67 0.44\nTa\n0.33 0.67 0.06\nTa\n0.67 0.33 0.94\nCo\n0.00 0.00 0.50\nCo\n0.00 0.00 0.00\nCo\n0.17 0.34 0.75\nCo\n0.17 0.83 0.75\nCo\n0.66 0.83 0.75\nCo\n0.83 0.66 0.25\nCo\n0.83 0.17 0.25\nCo\n0.34 0.17 0.25", "composition_energy": 0.4360000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08566", "zmatrix": "Ge\nGe 1 3.7\nS 1 4.9 2 95\nS 2 4.0 1 78 3 90\nS 2 2.3 1 35 4 -68\nS 1 2.3 5 105 2 51", "atoms_params": {}, "local_env": "I-42d\nGe (2a) [S][Ge]([S])([S])[S]\nS (4d) [Ge]S[Ge]", "cif_p1": "data_GeS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.79\n_cell_length_b 5.79\n_cell_length_c 6.12\n_cell_angle_alpha 118.21\n_cell_angle_beta 118.21\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeS2\n_chemical_formula_sum 'Ge2 S4'\n_cell_volume 152.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge4 1 0.25 0.75 0.5 1.0\n Ge Ge5 1 0.0 0.0 0.0 1.0\n S S0 1 0.9 0.88 0.25 1.0\n S S1 1 0.62 0.1 0.75 1.0\n S S2 1 0.35 0.38 0.25 1.0\n S S3 1 0.12 0.65 0.75 1.0\n", "composition": "Ge2S4", "crystal_llm_rep": "5.8 5.8 6.1\n118 118 90\nGe\n0.25 0.75 0.50\nGe\n0.00 0.00 0.00\nS\n0.90 0.88 0.25\nS\n0.62 0.10 0.75\nS\n0.35 0.38 0.25\nS\n0.12 0.65 0.75", "composition_energy": 1.854, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-08569", "zmatrix": "Mn\nMn 1 8.1\nMn 1 3.4 2 25\nMn 2 3.1 3 93 1 129\nMn 2 3.0 3 73 4 -118\nMn 3 3.0 4 57 1 -88\nMn 6 5.1 5 51 3 -109\nMn 4 2.9 6 32 2 180\nCo 2 3.4 3 42 6 53\nCo 7 3.4 6 42 5 -24\nCo 6 2.9 3 61 7 30\nCo 7 3.4 8 33 6 95\nO 3 2.0 9 30 10 110\nO 4 2.0 8 41 9 -94\nO 4 2.0 2 48 10 -95\nO 12 2.0 7 82 8 77\nO 2 2.0 9 30 4 36\nO 5 2.0 10 29 2 32\nO 2 2.0 5 42 18 176\nO 7 2.0 10 30 16 70\nO 8 2.0 4 42 10 -24\nO 6 1.9 11 42 3 -120\nO 16 2.7 21 64 20 -74\nO 11 2.0 7 47 20 -92\nO 11 1.9 6 42 10 22\nO 3 2.0 11 41 1 -22\nO 3 2.0 13 84 26 90\nO 7 2.0 11 41 12 -22", "atoms_params": {}, "local_env": "P1\nO (1a) [Mn]O[Co].[Mn].[Mn]\nO (1a) [Mn]O[Co].[Mn][Mn]\nO (1a) [Mn]O[Mn].[Co].[Co]\nO (1a) [Mn][Mn]O[Co].[Co]\nO (1a) [Mn][Mn]O[Co].[Co]\nO (1a) [Mn][Mn]O[Co].[Co]\nO (1a) [Mn][Mn]O[Co].[Mn]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Co]\nO (1a) [Mn][Mn]O[Mn].[Mn]\nO (1a) [Mn][Mn]O[Mn].[Mn]\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nCo (1a) [O][Co]([O])([O])[O]\nCo (1a) [O][Co]([O])([O])[O]\nCo (1a) [O][Co]([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])[O]", "cif_p1": "data_Mn2CoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.16\n_cell_length_c 8.27\n_cell_angle_alpha 89.59\n_cell_angle_beta 89.91\n_cell_angle_gamma 83.98\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2CoO4\n_chemical_formula_sum 'Mn8 Co4 O16'\n_cell_volume 314.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.99 1.0 1.0 1.0\n Mn Mn1 1 0.75 0.51 0.12 1.0\n Mn Mn2 1 0.74 0.99 0.62 1.0\n Mn Mn3 1 0.26 0.51 0.13 1.0\n Mn Mn4 1 1.0 0.25 0.38 1.0\n Mn Mn5 1 0.25 1.0 0.63 1.0\n Mn Mn6 1 0.5 0.25 0.87 1.0\n Mn Mn7 1 0.0 0.75 0.38 1.0\n Co Co8 1 0.5 1.0 0.25 1.0\n Co Co9 1 0.5 0.5 0.5 1.0\n Co Co10 1 0.5 0.75 0.87 1.0\n Co Co11 1 0.0 0.5 0.75 1.0\n O O12 1 0.77 0.99 0.39 1.0\n O O13 1 0.01 0.73 0.14 1.0\n O O14 1 0.49 0.27 0.11 1.0\n O O15 1 0.01 0.23 0.62 1.0\n O O16 1 0.51 0.74 0.11 1.0\n O O17 1 0.76 0.49 0.36 1.0\n O O18 1 0.99 0.27 0.14 1.0\n O O19 1 0.51 0.23 0.64 1.0\n O O20 1 0.24 0.51 0.37 1.0\n O O21 1 0.27 0.99 0.86 1.0\n O O22 1 0.23 0.01 0.39 1.0\n O O23 1 0.73 0.51 0.89 1.0\n O O24 1 0.49 0.76 0.64 1.0\n O O25 1 0.71 0.98 0.86 1.0\n O O26 1 0.99 0.77 0.61 1.0\n O O27 1 0.29 0.52 0.88 1.0\n", "composition": "Co4Mn8O16", "crystal_llm_rep": "6.2 6.2 8.3\n89 89 83\nMn\n0.99 1.00 1.00\nMn\n0.75 0.51 0.12\nMn\n0.74 0.99 0.62\nMn\n0.26 0.51 0.13\nMn\n1.00 0.25 0.38\nMn\n0.25 1.00 0.63\nMn\n0.50 0.25 0.87\nMn\n0.00 0.75 0.38\nCo\n0.50 1.00 0.25\nCo\n0.50 0.50 0.50\nCo\n0.50 0.75 0.87\nCo\n0.00 0.50 0.75\nO\n0.77 0.99 0.39\nO\n0.01 0.73 0.14\nO\n0.49 0.27 0.11\nO\n0.01 0.23 0.62\nO\n0.51 0.74 0.11\nO\n0.76 0.49 0.36\nO\n0.99 0.27 0.14\nO\n0.51 0.23 0.64\nO\n0.24 0.51 0.37\nO\n0.27 0.99 0.86\nO\n0.23 0.01 0.39\nO\n0.73 0.51 0.89\nO\n0.49 0.76 0.64\nO\n0.71 0.98 0.86\nO\n0.99 0.77 0.61\nO\n0.29 0.52 0.88", "composition_energy": 1.1200000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08574", "zmatrix": "Y\nCu 1 3.0", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [Cu]12[Y@]34[Cu@]56[Y@]72[Cu@@]28[Y@@]91[Cu@@]14[Y]4%1062[Cu@@]23[Y@]35[Cu@@]7%10[Y@]58[Cu@@]94[Y@@]12[Cu]35\nCu (1b) [Cu@@]123[Y]4567[Y]89%101[Y]1%11%123[Y]3%1324[Cu]2581[Y]1458[Cu@@]63[Y]365[Cu@@]%12%13[Y@@]53[Cu@]%10%11[Y]24([Cu@]791)[Cu@@]865", "cif_p1": "data_YCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCu\n_chemical_formula_sum 'Y1 Cu1'\n_cell_volume 42.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.0 0.0 0.0 1.0\n Cu Cu0 1 0.5 0.5 0.5 1.0\n", "composition": "CuY", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nY\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50", "composition_energy": 0.077, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08580", "zmatrix": "Hf\nHf 1 5.3\nHf 2 3.7 1 45\nHf 2 3.7 1 45 3 180\nNi 3 2.7 2 46 1 -119\nNi 2 2.7 4 46 5 -77\nNi 1 2.7 3 46 5 -76\nNi 4 2.7 1 46 6 -77\nSn 6 2.8 8 45 5 0\nSn 8 2.8 4 70 6 100", "atoms_params": {}, "local_env": "P4/mbm\nSn (2a) [Sn]123[Ni]456[Hf]789%10[Ni]%11%123[Hf]3%1358[Hf]58%146[Ni]6%151[Hf]1475[Hf]457%15[Ni]%15%162[Hf]2864[Hf]%113%15([Hf]9%125%16[Sn]%1017)[Sn]%13%142\nNi (4g) [Hf]12345[Sn@@]67[Hf]89%101[Ni]1%11%123[Hf]3%1326[Hf]265%11[Ni]481[Hf]1%102[Hf]79%123[Sn@]%1361\nHf (4h) [Sn]1[Ni]2[Sn][Ni]3[Ni]1[Hf]1423[Ni]2[Sn][Ni]4[Ni]1[Sn]2", "cif_p1": "data_Hf2Ni2Sn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 7.06\n_cell_length_c 7.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2Ni2Sn\n_chemical_formula_sum 'Hf4 Ni4 Sn2'\n_cell_volume 169.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5 0.17 0.67 1.0\n Hf Hf1 1 0.5 0.83 0.33 1.0\n Hf Hf2 1 0.5 0.67 0.83 1.0\n Hf Hf3 1 0.5 0.33 0.17 1.0\n Ni Ni4 1 0.0 0.87 0.63 1.0\n Ni Ni5 1 0.0 0.63 0.13 1.0\n Ni Ni6 1 0.0 0.37 0.87 1.0\n Ni Ni7 1 0.0 0.13 0.37 1.0\n Sn Sn8 1 0.0 0.5 0.5 1.0\n Sn Sn9 1 0.0 0.0 0.0 1.0\n", "composition": "Hf4Ni4Sn2", "crystal_llm_rep": "3.4 7.1 7.1\n90 90 90\nHf\n0.50 0.17 0.67\nHf\n0.50 0.83 0.33\nHf\n0.50 0.67 0.83\nHf\n0.50 0.33 0.17\nNi\n0.00 0.87 0.63\nNi\n0.00 0.63 0.13\nNi\n0.00 0.37 0.87\nNi\n0.00 0.13 0.37\nSn\n0.00 0.50 0.50\nSn\n0.00 0.00 0.00", "composition_energy": 1.482, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08585", "zmatrix": "Lu\nLu 1 6.8\nGa 2 3.5 1 135\nGa 1 3.5 2 16 3 37\nO 3 1.9 2 146 4 145\nO 3 2.0 5 90 2 0\nO 3 1.9 2 34 6 -180\nO 4 2.0 7 77 2 -167\nO 4 1.9 1 34 8 -64\nO 4 1.9 2 34 8 -65", "atoms_params": {}, "local_env": "P6_3/mmc\nLu (2a) [O][Lu]([O])([O])([O])([O])[O]\nO (2b) [Ga]O[Ga].[Ga]\nGa (2c) [O][Ga]([O])[O].[O].[O]\nO (4f) [Ga]O[Lu].[Lu][Lu]", "cif_p1": "data_LuGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46\n_cell_length_b 3.46\n_cell_length_c 11.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LuGaO3\n_chemical_formula_sum 'Lu2 Ga2 O6'\n_cell_volume 121.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu0 1 1.0 0.0 1.0 1.0\n Lu Lu1 1 0.0 0.0 0.5 1.0\n Ga Ga2 1 0.33 0.67 0.25 1.0\n Ga Ga3 1 0.67 0.33 0.75 1.0\n O O4 1 0.33 0.67 0.09 1.0\n O O5 1 0.0 0.0 0.25 1.0\n O O6 1 0.33 0.67 0.41 1.0\n O O7 1 1.0 1.0 0.75 1.0\n O O8 1 0.67 0.33 0.91 1.0\n O O9 1 0.67 0.33 0.59 1.0\n", "composition": "Ga2Lu2O6", "crystal_llm_rep": "3.5 3.5 11.7\n90 89 120\nLu\n1.00 0.00 1.00\nLu\n0.00 0.00 0.50\nGa\n0.33 0.67 0.25\nGa\n0.67 0.33 0.75\nO\n0.33 0.67 0.09\nO\n0.00 0.00 0.25\nO\n0.33 0.67 0.41\nO\n1.00 1.00 0.75\nO\n0.67 0.33 0.91\nO\n0.67 0.33 0.59", "composition_energy": 1.2720000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08600", "zmatrix": "La\nLa 1 6.0\nLa 2 3.7 1 36\nLa 2 3.7 3 119 1 145", "atoms_params": {}, "local_env": "P6_3/mmc\nLa (2a) [La]1234[La]567[La]893[La]3%10%11[La]%12%132[La]2%141[La]1%155[La]5%166[La]68%10[La]8%105[La]521[La]3%128[La]479%11%13%14%15%166%105\nLa (2c) [La]1234[La]567[La]891[La]1%10%11[La]%12%136[La]6%14%15[La]%1635[La]356[La]6%172[La]281[La]136[La]%10%12%14[La]479%11%13%15%165%1721", "cif_p1": "data_La\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 12.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La\n_chemical_formula_sum La4\n_cell_volume 148.6\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n La La1 1 0.0 0.0 0.5 1.0\n La La2 1 0.33 0.67 0.25 1.0\n La La3 1 0.67 0.33 0.75 1.0\n", "composition": "La4", "crystal_llm_rep": "3.8 3.8 12.1\n90 90 120\nLa\n0.00 0.00 0.00\nLa\n0.00 0.00 0.50\nLa\n0.33 0.67 0.25\nLa\n0.67 0.33 0.75", "composition_energy": 0.068, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-08618", "zmatrix": "Fe\nFe 1 2.4\nFe 2 3.9 1 88\nFe 3 2.5 1 28 2 91\nGe 2 2.4 4 57 3 -53\nGe 3 2.4 4 66 1 -81\nGe 3 2.5 4 68 5 86\nGe 2 2.4 1 61 4 68", "atoms_params": {}, "local_env": "C2/m\nFe (1a) [Ge]1[Fe@]23[Ge]4[Fe]563[Ge]2[Fe]2345[Fe]451[Ge]2[Fe@@]5([Ge]34)[Ge]6\nFe (1c) [Ge]12[Fe@]34[Ge]5[Fe]6782[Ge]3[Fe@@]45[Ge]8[Fe@]23[Fe@@]1([Ge]62)[Ge]73\nGe (2i) [Ge]1[Fe@]23[Fe@]45[Fe@]62[Fe]2[Fe@@]7([Fe@]81[Ge@]34[Fe@]78[Ge]5)[Ge]62\nFe (2i) [Ge]1[Fe]234[Ge][Ge@]56[Fe]7892[Fe]21([Ge@@]37[Fe@@]13[Ge@@]48[Fe@]63[Ge@]921)[Ge]5\nGe (2i) [Ge]1[Fe]2[Ge]3[Fe]452[Ge@]26[Fe@@]1([Ge][Fe]34)[Fe]2[Fe]56", "cif_p1": "data_FeGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 4.89\n_cell_length_c 6.25\n_cell_angle_alpha 103.3\n_cell_angle_beta 108.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeGe\n_chemical_formula_sum 'Fe4 Ge4'\n_cell_volume 110.54\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.5 0.0 1.0\n Fe Fe2 1 0.79 0.64 0.59 1.0\n Fe Fe3 1 0.21 0.36 0.41 1.0\n Ge Ge4 1 0.18 0.84 0.37 1.0\n Ge Ge5 1 0.82 0.16 0.63 1.0\n Ge Ge6 1 0.43 0.7 0.86 1.0\n Ge Ge7 1 0.57 0.3 0.14 1.0\n", "composition": "Fe4Ge4", "crystal_llm_rep": "3.9 4.9 6.3\n103 108 90\nFe\n0.00 0.00 0.00\nFe\n0.00 0.50 0.00\nFe\n0.79 0.64 0.59\nFe\n0.21 0.36 0.41\nGe\n0.18 0.84 0.37\nGe\n0.82 0.16 0.63\nGe\n0.43 0.70 0.86\nGe\n0.57 0.30 0.14", "composition_energy": 1.568, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08624", "zmatrix": "V\nCr 1 2.8\nCr 2 3.3 1 89\nS 3 2.4 2 45 1 36\nS 2 2.4 3 45 4 -180\nS 2 2.5 5 96 1 128\nS 3 2.5 4 96 5 -173", "atoms_params": {}, "local_env": "C2/m\nV (1a) [S][V]([S])([S])([S])([S])[S]\nS (2i) [Cr]S1([Cr])[Cr][V]1\nS (2i) [Cr][S]123[Cr][V]3[V]2[Cr]1\nCr (2i) [S][Cr]([S])([S])([S])([S])[S]", "cif_p1": "data_V(CrS2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 6.11\n_cell_length_c 6.48\n_cell_angle_alpha 117.72\n_cell_angle_beta 105.32\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V(CrS2)2\n_chemical_formula_sum 'V1 Cr2 S4'\n_cell_volume 114.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.26 0.28 0.52 1.0\n Cr Cr2 1 0.74 0.72 0.48 1.0\n S S3 1 0.12 0.45 0.25 1.0\n S S4 1 0.88 0.55 0.75 1.0\n S S5 1 0.37 0.03 0.73 1.0\n S S6 1 0.63 0.97 0.27 1.0\n", "composition": "Cr2S4V", "crystal_llm_rep": "3.4 6.1 6.5\n117 105 90\nV\n0.00 0.00 0.00\nCr\n0.26 0.28 0.52\nCr\n0.74 0.72 0.48\nS\n0.12 0.45 0.25\nS\n0.88 0.55 0.75\nS\n0.37 0.03 0.73\nS\n0.63 0.97 0.27", "composition_energy": 1.1420000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08629", "zmatrix": "Sc\nSc 1 3.1\nSc 1 3.1 2 60\nAl 3 3.1 1 60 2 -71", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [Sc@]123[Sc@]45[Sc@@]63[Sc]378[Sc@]92[Sc@]21[Sc@]14[Sc]4%105[Sc]567[Al]6784[Sc]421[Sc]396[Sc]%10574\nSc (3c) [Sc@]123[Sc@]45[Al@]63[Sc]378[Al@]92[Sc@@]21[Sc@@]15[Al]5%104[Sc]467[Sc]6785[Al]521[Sc]396[Sc]%10475", "cif_p1": "data_Sc3Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc3Al\n_chemical_formula_sum 'Sc3 Al1'\n_cell_volume 86.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.5 0.0 0.5 1.0\n Sc Sc1 1 0.0 0.5 0.5 1.0\n Sc Sc2 1 0.5 0.5 0.0 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n", "composition": "AlSc3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSc\n0.50 0.00 0.50\nSc\n0.00 0.50 0.50\nSc\n0.50 0.50 0.00\nAl\n0.00 0.00 0.00", "composition_energy": 0.562, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08635", "zmatrix": "Ba\nBa 1 7.6\nNd 2 3.8 1 0\nCu 3 3.3 1 57 2 0\nCu 3 3.3 2 57 4 0\nCu 2 3.5 5 73 3 -180\nO 4 2.3 1 54 3 180\nO 6 1.9 5 0 2 0\nO 4 2.0 3 48 1 69\nO 5 2.0 3 48 2 -69\nO 4 2.0 3 48 9 -139\nO 5 2.0 3 48 10 139\nO 6 2.0 8 90 2 -45", "atoms_params": {}, "local_env": "Pmmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (1e) [Cu]O[Cu]\nNd (1h) [O][Nd]([O])([O])([O])([O])[O].[O].[O]\nO (2q) [Cu]O[Cu]\nCu (2q) [O][Cu]([O])([O])([O])[O]\nO (2r) O1[Cu]2[Nd]3[Cu]1[Nd]23\nO (2s) O1[Cu]2[Nd]3[Cu]1[Nd]23\nBa (2t) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]", "cif_p1": "data_Ba2NdCu3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.96\n_cell_length_c 11.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2NdCu3O7\n_chemical_formula_sum 'Ba2 Nd1 Cu3 O7'\n_cell_volume 183.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba10 1 0.5 0.5 0.82 1.0\n Ba Ba11 1 0.5 0.5 0.18 1.0\n Nd Nd12 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.0 0.65 1.0\n Cu Cu8 1 0.0 0.0 0.35 1.0\n Cu Cu9 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.0 0.84 1.0\n O O1 1 0.0 0.0 0.16 1.0\n O O2 1 0.0 0.5 0.63 1.0\n O O3 1 0.0 0.5 0.37 1.0\n O O4 1 0.5 0.0 0.63 1.0\n O O5 1 0.5 0.0 0.37 1.0\n O O6 1 0.0 0.5 0.0 1.0\n", "composition": "Ba2Cu3NdO7", "crystal_llm_rep": "3.9 4.0 11.9\n90 90 90\nBa\n0.50 0.50 0.82\nBa\n0.50 0.50 0.18\nNd\n0.50 0.50 0.50\nCu\n0.00 0.00 0.65\nCu\n0.00 0.00 0.35\nCu\n0.00 0.00 0.00\nO\n0.00 0.00 0.84\nO\n0.00 0.00 0.16\nO\n0.00 0.50 0.63\nO\n0.00 0.50 0.37\nO\n0.50 0.00 0.63\nO\n0.50 0.00 0.37\nO\n0.00 0.50 0.00", "composition_energy": 1.1730000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08657", "zmatrix": "Na\nNa 1 3.8\nNa 2 3.8 1 60\nHf 1 3.8 2 60 3 -71\nF 4 2.1 2 35 3 35\nF 2 2.4 1 38 5 167\nF 3 2.4 1 38 5 -167\nF 1 2.4 6 75 7 63\nF 2 4.6 3 66 4 -75\nF 2 2.4 9 33 5 -176\nF 3 2.4 9 33 5 176\nF 2 2.4 3 38 11 -59", "atoms_params": {}, "local_env": "I4/mmm\nHf (1a) F[Hf](F)(F)(F)(F)F.[F].[F]\nNa (1b) F[Na].[F].[F].[F].[F].[F].[F].[F]\nNa (2d) F[Na].[F].[F].[F].[F].[F].[F].[F]\nF (8m) F[Hf](F)(F)F.F[Na].F[Na].[F].[Na]", "cif_p1": "data_Na3HfF8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.38\n_cell_length_b 5.38\n_cell_length_c 6.6\n_cell_angle_alpha 114.05\n_cell_angle_beta 114.05\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3HfF8\n_chemical_formula_sum 'Na3 Hf1 F8'\n_cell_volume 156.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.5 0.0 1.0\n Na Na1 1 0.75 0.25 0.5 1.0\n Na Na2 1 0.25 0.75 0.5 1.0\n Hf Hf3 1 0.0 0.0 0.0 1.0\n F F4 1 0.34 0.34 0.23 1.0\n F F5 1 0.89 0.34 0.23 1.0\n F F6 1 0.34 0.89 0.23 1.0\n F F7 1 0.89 0.89 0.23 1.0\n F F8 1 0.11 0.11 0.77 1.0\n F F9 1 0.66 0.11 0.77 1.0\n F F10 1 0.11 0.66 0.77 1.0\n F F11 1 0.66 0.66 0.77 1.0\n", "composition": "F8HfNa3", "crystal_llm_rep": "5.4 5.4 6.6\n114 114 90\nNa\n0.50 0.50 0.00\nNa\n0.75 0.25 0.50\nNa\n0.25 0.75 0.50\nHf\n0.00 0.00 0.00\nF\n0.34 0.34 0.23\nF\n0.89 0.34 0.23\nF\n0.34 0.89 0.23\nF\n0.89 0.89 0.23\nF\n0.11 0.11 0.77\nF\n0.66 0.11 0.77\nF\n0.11 0.66 0.77\nF\n0.66 0.66 0.77", "composition_energy": 0.5619999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08664", "zmatrix": "W\nW 1 3.9\nW 1 3.8 2 59\nO 1 2.1 2 80 3 -180\nO 3 2.0 2 22 1 180\nO 2 2.1 4 51 5 180\nO 2 2.0 1 0 4 0\nO 3 1.9 5 90 7 90\nO 3 2.0 1 22 7 -180\nO 1 1.9 7 92 4 90\nO 2 1.9 7 92 5 90", "atoms_params": {}, "local_env": "Cmmm\nW (1a) [O][W]([O])([O])([O])([O])[O]\nO (1b) [O][W](O[W]([O])[O])[O]\nO (1d) [W]O[W]\nW (2i) [O][W]([O])([O])([O])([O])[O].[O]\nO (2j) [W]O[W]\nO (4p) [O][W]1([O])O[W]([O])([O])O[W](O1)([O])([O])[O]", "cif_p1": "data_W3O8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 6.25\n_cell_length_c 6.25\n_cell_angle_alpha 117.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W3O8\n_chemical_formula_sum 'W3 O8'\n_cell_volume 133.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W8 1 0.0 0.68 0.32 1.0\n W W9 1 0.0 0.32 0.68 1.0\n W W10 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.97 0.66 1.0\n O O1 1 0.0 0.03 0.34 1.0\n O O2 1 0.0 0.66 0.97 1.0\n O O3 1 0.0 0.5 0.5 1.0\n O O4 1 0.5 0.0 0.0 1.0\n O O5 1 0.0 0.34 0.03 1.0\n O O6 1 0.5 0.69 0.31 1.0\n O O7 1 0.5 0.31 0.69 1.0\n", "composition": "O8W3", "crystal_llm_rep": "3.9 6.3 6.3\n117 90 90\nW\n0.00 0.68 0.32\nW\n0.00 0.32 0.68\nW\n0.00 0.00 0.00\nO\n0.00 0.97 0.66\nO\n0.00 0.03 0.34\nO\n0.00 0.66 0.97\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.00\nO\n0.00 0.34 0.03\nO\n0.50 0.69 0.31\nO\n0.50 0.31 0.69", "composition_energy": 0.681, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08667", "zmatrix": "Mn\nMn 1 3.9\nGe 2 3.5 1 58\nGe 1 3.5 2 58 3 180\nO 4 1.9 1 32 2 -97\nO 3 2.0 1 29 5 75\nO 1 2.1 5 104 6 -109\nO 3 1.9 2 32 6 125\nO 4 2.0 2 29 5 -140\nO 2 2.1 5 54 6 -67", "atoms_params": {}, "local_env": "R-3\nGe (2c) [O][Ge]([O])([O])[O].[O].[O]\nMn (2c) [O][Mn]([O])([O])([O])([O])[O]\nO (6f) [Mn][Mn][Ge]O[Ge]", "cif_p1": "data_MnGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 5.67\n_cell_angle_alpha 63.25\n_cell_angle_beta 63.25\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnGeO3\n_chemical_formula_sum 'Mn2 Ge2 O6'\n_cell_volume 109.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.37 0.37 0.9 1.0\n Mn Mn1 1 0.63 0.63 0.1 1.0\n Ge Ge2 1 0.84 0.84 0.47 1.0\n Ge Ge3 1 0.16 0.16 0.53 1.0\n O O4 1 0.04 0.44 0.72 1.0\n O O5 1 0.44 0.8 0.72 1.0\n O O6 1 0.8 0.04 0.72 1.0\n O O7 1 0.96 0.56 0.28 1.0\n O O8 1 0.56 0.2 0.28 1.0\n O O9 1 0.2 0.96 0.28 1.0\n", "composition": "Ge2Mn2O6", "crystal_llm_rep": "5.1 5.1 5.7\n63 63 59\nMn\n0.37 0.37 0.90\nMn\n0.63 0.63 0.10\nGe\n0.84 0.84 0.47\nGe\n0.16 0.16 0.53\nO\n0.04 0.44 0.72\nO\n0.44 0.80 0.72\nO\n0.80 0.04 0.72\nO\n0.96 0.56 0.28\nO\n0.56 0.20 0.28\nO\n0.20 0.96 0.28", "composition_energy": 1.1440000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08674", "zmatrix": "Th\nTh 1 3.9\nAl 2 3.2 1 54\nAl 1 3.2 2 54 3 -180", "atoms_params": {}, "local_env": "Cmcm\nTh (2c) [Al]1[Al]2[Th@]34[Th@@]56[Al]1[Th]1782[Al]245[Th@]43[Al]8[Al]1[Al]7[Th@]624\nAl (2c) [Th]123[Th]4567[Th]89%101[Th]1%11%122[Th]2%1334[Th]345[Al]568[Al]7912[Al]%12%134[Th]%10%1135", "cif_p1": "data_ThAl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.46\n_cell_length_c 6.15\n_cell_angle_alpha 111.29\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThAl\n_chemical_formula_sum 'Th2 Al2'\n_cell_volume 106.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th2 1 0.75 0.14 0.29 1.0\n Th Th3 1 0.25 0.86 0.71 1.0\n Al Al0 1 0.75 0.43 0.86 1.0\n Al Al1 1 0.25 0.57 0.14 1.0\n", "composition": "Al2Th2", "crystal_llm_rep": "4.2 4.5 6.1\n111 90 90\nTh\n0.75 0.14 0.29\nTh\n0.25 0.86 0.71\nAl\n0.75 0.43 0.86\nAl\n0.25 0.57 0.14", "composition_energy": 1.062, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08690", "zmatrix": "Eu\nEu 1 4.0", "atoms_params": {}, "local_env": "P6_3/mmc\nEu (2c) [Eu]1234[Eu]567[Eu]891[Eu]1%1045[Eu]45%11[Eu@@]%122[Eu@]34[Eu@@]27[Eu@@]36[Eu@]48[Eu@@]9%12[Eu]154[Eu]%10%1123", "cif_p1": "data_Eu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 6.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Eu\n_chemical_formula_sum Eu2\n_cell_volume 92.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.33 0.67 0.25 1.0\n Eu Eu1 1 0.67 0.33 0.75 1.0\n", "composition": "Eu2", "crystal_llm_rep": "4.1 4.1 6.5\n90 90 119\nEu\n0.33 0.67 0.25\nEu\n0.67 0.33 0.75", "composition_energy": 0.016, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08691", "zmatrix": "Cs\nCs 1 5.1\nCs 1 5.0 2 134\nMg 2 4.4 1 78 3 -180\nMg 1 4.4 3 56 2 0\nCl 4 2.6 2 54 1 -120\nCl 4 2.5 1 0 6 95\nCl 4 2.6 2 54 7 120\nCl 5 2.6 1 54 3 60\nCl 5 2.5 2 0 9 140\nCl 5 2.6 1 54 10 120\nCl 5 2.6 3 54 11 119", "atoms_params": {}, "local_env": "I4/mmm\nCs (1a) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nCl (1b) [Mg]Cl.[Cs][Cs].[Cs][Cs].[Mg]\nCs (2e) Cl[Cs].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl]\nMg (2e) Cl[Mg]Cl.[Cl].[Cl].[Cl].[Cl]\nCl (2e) [Mg]Cl.[Cs]\nCl (4g) [Mg]Cl.[Cs][Cs].[Mg]", "cif_p1": "data_Cs3Mg2Cl7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 14.09\n_cell_angle_alpha 100.52\n_cell_angle_beta 100.52\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs3Mg2Cl7\n_chemical_formula_sum 'Cs3 Mg2 Cl7'\n_cell_volume 360.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.18 0.18 0.37 1.0\n Cs Cs1 1 0.82 0.82 0.63 1.0\n Cs Cs2 1 0.0 0.0 0.0 1.0\n Mg Mg3 1 0.4 0.4 0.81 1.0\n Mg Mg4 1 0.6 0.6 0.19 1.0\n Cl Cl5 1 0.41 0.91 0.81 1.0\n Cl Cl6 1 0.31 0.31 0.62 1.0\n Cl Cl7 1 0.91 0.41 0.81 1.0\n Cl Cl8 1 0.09 0.59 0.19 1.0\n Cl Cl9 1 0.69 0.69 0.38 1.0\n Cl Cl10 1 0.59 0.09 0.19 1.0\n Cl Cl11 1 0.5 0.5 0.0 1.0\n", "composition": "Cl7Cs3Mg2", "crystal_llm_rep": "5.1 5.1 14.1\n100 100 90\nCs\n0.18 0.18 0.37\nCs\n0.82 0.82 0.63\nCs\n0.00 0.00 0.00\nMg\n0.40 0.40 0.81\nMg\n0.60 0.60 0.19\nCl\n0.41 0.91 0.81\nCl\n0.31 0.31 0.62\nCl\n0.91 0.41 0.81\nCl\n0.09 0.59 0.19\nCl\n0.69 0.69 0.38\nCl\n0.59 0.09 0.19\nCl\n0.50 0.50 0.00", "composition_energy": 1.9460000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08693", "zmatrix": "Hg\nHg 1 3.4\nPt 1 2.8 2 53", "atoms_params": {}, "local_env": "P4/mmm\nPt (1a) [Hg]1=[Hg][Pt]23[Hg]4[Hg]5[Pt]61[Hg]1[Hg]3[Pt]3451[Hg]6[Hg]23\nHg (2e) [Hg]1[Pt]234[Pt]51([Hg]2)[Hg]1264[Hg]3[Pt]342[Pt]6([Hg]51)([Hg]3)[Hg]4", "cif_p1": "data_Hg2Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 4.84\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg2Pt\n_chemical_formula_sum 'Hg2 Pt1'\n_cell_volume 70.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.5 0.5 0.0 1.0\n Hg Hg2 1 0.5 0.0 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n", "composition": "Hg2Pt", "crystal_llm_rep": "3.0 4.8 4.8\n90 90 90\nHg\n0.50 0.50 0.00\nHg\n0.50 0.00 0.50\nPt\n0.00 0.00 0.00", "composition_energy": 0.85, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08706", "zmatrix": "Ca\nCa 1 3.4\nMn 2 3.3 1 60\nMn 2 3.2 3 61 1 180\nO 3 2.2 4 44 2 -123\nO 1 2.4 3 90 2 -145\nO 3 2.3 2 46 1 -55\nO 3 2.3 5 90 7 -92", "atoms_params": {}, "local_env": "Pmn2_1\nO (2a) O1[Mn][Ca][Mn][Ca][Mn]1.[Mn]\nO (2a) [Ca]1[Ca][Mn@@]23O[Mn@@]1([Ca]2)[Ca]3\nCa (2a) [O][Ca][O].[O].[O].[O].[O]\nMn (2a) [O][Mn]([O])([O])([O])([O])[O]", "cif_p1": "data_CaMnO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.29\n_cell_length_b 4.74\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.03\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMnO2\n_chemical_formula_sum 'Ca2 Mn2 O4'\n_cell_volume 102.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.56 0.5 0.88 1.0\n Ca Ca1 1 0.06 0.0 0.62 1.0\n Mn Mn2 1 0.56 0.51 0.37 1.0\n Mn Mn3 1 0.06 0.01 0.13 1.0\n O O4 1 0.06 0.49 0.14 1.0\n O O5 1 0.56 1.0 0.88 1.0\n O O6 1 0.06 0.5 0.62 1.0\n O O7 1 0.56 0.99 0.36 1.0\n", "composition": "Ca2Mn2O4", "crystal_llm_rep": "3.3 4.7 6.5\n90 90 90\nCa\n0.56 0.50 0.88\nCa\n0.06 0.00 0.62\nMn\n0.56 0.51 0.37\nMn\n0.06 0.01 0.13\nO\n0.06 0.49 0.14\nO\n0.56 1.00 0.88\nO\n0.06 0.50 0.62\nO\n0.56 0.99 0.36", "composition_energy": 0.7420000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08709", "zmatrix": "Sr\nMg 1 4.0\nMg 1 3.6 2 90\nMg 2 3.1 3 30 1 142\nMg 2 3.1 4 60 3 -40\nMg 2 3.1 1 68 5 152", "atoms_params": {}, "local_env": "P-62m\nSr (1b) [Mg]1=[Mg][Mg]=[Mg][Mg]=[Mg]1.[Mg]1=[Mg][Mg]=[Mg][Mg]=[Mg]1.[Mg][Sr].[Mg].[Mg].[Mg].[Mg].[Mg]\nMg (2d) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Sr][Mg][Sr][Mg][Sr].[Mg].[Mg]\nMg (3f) [Mg][Mg][Mg][Mg][Mg][Mg][Mg][Sr].[Mg][Sr][Mg][Sr].[Sr]", "cif_p1": "data_SrMg5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 6.19\n_cell_length_c 6.19\n_cell_angle_alpha 60.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMg5\n_chemical_formula_sum 'Sr1 Mg5'\n_cell_volume 167.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.67 0.33 1.0\n Mg Mg1 1 0.0 0.17 0.83 1.0\n Mg Mg2 1 0.5 0.33 0.0 1.0\n Mg Mg3 1 0.0 0.16 0.33 1.0\n Mg Mg4 1 0.5 0.0 0.67 1.0\n Mg Mg5 1 0.0 0.67 0.84 1.0\n", "composition": "Mg5Sr", "crystal_llm_rep": "5.1 6.2 6.2\n60 90 90\nSr\n0.50 0.67 0.33\nMg\n0.00 0.17 0.83\nMg\n0.50 0.33 0.00\nMg\n0.00 0.16 0.33\nMg\n0.50 0.00 0.67\nMg\n0.00 0.67 0.84", "composition_energy": 0.7899999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08712", "zmatrix": "Na\nNa 1 4.1\nBi 2 4.1 1 62\nBi 3 4.1 2 61 1 71\nS 4 2.7 2 88 3 -143\nS 3 2.8 2 88 1 -140\nS 2 2.9 1 48 3 -59\nS 3 2.7 4 43 2 -53", "atoms_params": {}, "local_env": "Fdd2\nNa (2a) [Na][S].[S].[S].[S].[S].[S]\nBi (2a) [S][Bi]([S])[S].[S].[S].[S]\nS (4b) [Na][S]([Bi])([Bi])([Na])[Na].[Bi]", "cif_p1": "data_NaBiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.77\n_cell_length_b 5.77\n_cell_length_c 7.17\n_cell_angle_alpha 113.79\n_cell_angle_beta 113.79\n_cell_angle_gamma 89.79\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBiS2\n_chemical_formula_sum 'Na2 Bi2 S4'\n_cell_volume 196.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 1.0 1.0 1.0 1.0\n Na Na1 1 0.25 0.75 0.5 1.0\n Bi Bi2 1 0.73 0.23 0.5 1.0\n Bi Bi3 1 0.48 0.48 1.0 1.0\n S S4 1 0.01 0.49 0.98 1.0\n S S5 1 0.51 0.03 0.02 1.0\n S S6 1 0.74 0.76 0.48 1.0\n S S7 1 0.28 0.26 0.52 1.0\n", "composition": "Bi2Na2S4", "crystal_llm_rep": "5.8 5.8 7.2\n113 113 89\nNa\n1.00 1.00 1.00\nNa\n0.25 0.75 0.50\nBi\n0.73 0.23 0.50\nBi\n0.48 0.48 1.00\nS\n0.01 0.49 0.98\nS\n0.51 0.03 0.02\nS\n0.74 0.76 0.48\nS\n0.28 0.26 0.52", "composition_energy": 2.192, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-08714", "zmatrix": "Na\nNa 1 3.6\nNa 1 3.2 2 56\nAu 1 3.2 2 56 3 -93", "atoms_params": {}, "local_env": "I4/mmm\nAu (1a) [Na][Au]([Na])([Na])[Na].[Na][Na].[Na][Na].[Na][Na].[Na].[Na]\nNa (1b) [Na][Au]([Na])([Na])[Na].[Na][Au][Na].[Na][Na].[Na][Au].[Au]\nNa (2d) [Na][Au][Na].[Na][Na].[Na][Au].[Na].[Na].[Na].[Na].[Au].[Au]", "cif_p1": "data_Na3Au\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27\n_cell_length_b 5.27\n_cell_length_c 5.27\n_cell_angle_alpha 122.03\n_cell_angle_beta 122.03\n_cell_angle_gamma 86.53\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3Au\n_chemical_formula_sum 'Na3 Au1'\n_cell_volume 99.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.75 0.25 0.5 1.0\n Na Na1 1 0.25 0.75 0.5 1.0\n Na Na2 1 0.5 0.5 0.0 1.0\n Au Au3 1 0.0 0.0 0.0 1.0\n", "composition": "AuNa3", "crystal_llm_rep": "5.3 5.3 5.3\n122 122 86\nNa\n0.75 0.25 0.50\nNa\n0.25 0.75 0.50\nNa\n0.50 0.50 0.00\nAu\n0.00 0.00 0.00", "composition_energy": 0.129, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08717", "zmatrix": "Li\nFe 1 2.9\nFe 2 2.7 1 117\nP 2 2.2 3 53 1 -20\nP 2 2.2 3 53 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nLi (1a) [Li][Fe]123P4[Fe@@]53[Fe@]36[Fe@@]72P1P1[Fe@@]28P4[Fe@@]42P(P56)[Fe@@]24[Fe@@]18P2P37\nFe (2d) [Li][Fe]1P2[Fe]P3[Fe]4562P1[Fe]4(P5[Fe@]36[Li])([Li])[Li]\nP (2e) [Li][Fe@]12[Fe]3P42([Fe]1([Fe@@]34[Li])([Li])[Li])[P]", "cif_p1": "data_Li(FeP)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 5.25\n_cell_length_c 3.76\n_cell_angle_alpha 68.99\n_cell_angle_beta 90.0\n_cell_angle_gamma 111.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li(FeP)2\n_chemical_formula_sum 'Li1 Fe2 P2'\n_cell_volume 64.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.25 0.5 0.25 1.0\n Fe Fe2 1 0.75 0.5 0.75 1.0\n P P3 1 0.63 0.25 0.37 1.0\n P P4 1 0.37 0.75 0.63 1.0\n", "composition": "Fe2LiP2", "crystal_llm_rep": "3.8 5.2 3.8\n68 90 111\nLi\n0.00 0.00 0.00\nFe\n0.25 0.50 0.25\nFe\n0.75 0.50 0.75\nP\n0.63 0.25 0.37\nP\n0.37 0.75 0.63", "composition_energy": 0.661, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-08722", "zmatrix": "C\nC 1 4.4\nC 2 3.4 1 60\nC 2 4.0 3 72 1 99\nO 4 1.2 3 63 2 -108\nO 4 1.2 5 179 2 -114\nO 3 1.2 5 66 4 -74\nO 6 3.2 1 43 2 92\nO 1 3.0 7 54 8 -50\nO 2 1.2 4 27 3 63\nO 1 1.2 3 27 7 -121\nO 1 1.2 11 179 9 -122", "atoms_params": {}, "local_env": "Pbcn\nC (4c) O=C=O\nO (8d) [C]=O", "cif_p1": "data_CO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 4.92\n_cell_length_c 7.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CO2\n_chemical_formula_sum 'C4 O8'\n_cell_volume 192.42\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n C C0 1 0.25 0.5 0.86 1.0\n C C1 1 0.25 0.0 0.36 1.0\n C C2 1 0.75 0.0 0.64 1.0\n C C3 1 0.75 0.5 0.14 1.0\n O O4 1 0.88 0.31 0.14 1.0\n O O5 1 0.62 0.69 0.14 1.0\n O O6 1 0.88 0.19 0.64 1.0\n O O7 1 0.12 0.81 0.36 1.0\n O O8 1 0.62 0.81 0.64 1.0\n O O9 1 0.38 0.19 0.36 1.0\n O O10 1 0.38 0.31 0.86 1.0\n O O11 1 0.12 0.69 0.86 1.0\n", "composition": "C4O8", "crystal_llm_rep": "5.4 4.9 7.2\n90 90 90\nC\n0.25 0.50 0.86\nC\n0.25 0.00 0.36\nC\n0.75 0.00 0.64\nC\n0.75 0.50 0.14\nO\n0.88 0.31 0.14\nO\n0.62 0.69 0.14\nO\n0.88 0.19 0.64\nO\n0.12 0.81 0.36\nO\n0.62 0.81 0.64\nO\n0.38 0.19 0.36\nO\n0.38 0.31 0.86\nO\n0.12 0.69 0.86", "composition_energy": 0.9000000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08739", "zmatrix": "Mg\nP 1 5.5\nP 1 2.9 2 24\nP 3 4.0 1 71 2 114\nP 2 3.1 3 60 4 31\nRh 4 2.5 3 105 5 -96\nRh 3 2.3 4 36 1 -77\nRh 3 2.5 2 51 1 -11\nRh 5 2.5 2 51 8 -67\nRh 3 2.5 5 51 4 39\nRh 5 2.3 4 36 10 -179", "atoms_params": {}, "local_env": "P-6m2\nMg (1a) P1=[Rh]P=[Rh]P([Rh]1)[Mg]P1[Rh]P=[Rh]P=[Rh]1\nP (1c) [Rh]1234P567[Rh]891[Rh]125[Rh]236[Rh@@]35[Rh@]91[Rh@]15[Rh]478[Rh@]231\nRh (3j) [Rh]12[Rh]3P452[Rh]2678P1[Rh@]16[Rh](P32)P8[Rh]5[Rh]4P71\nRh (3k) [Rh]1P2[Rh]3[Rh]4562P271[Rh]P5[Rh]6P34([Mg]2)[Mg]7\nP (3k) [Rh]1[Rh][Rh@]23[Mg][Rh]451[Mg]P125[Rh]4[Rh]31", "cif_p1": "data_Mg(P2Rh3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.11\n_cell_length_b 7.11\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg(P2Rh3)2\n_chemical_formula_sum 'Mg1 P4 Rh6'\n_cell_volume 155.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n P P1 1 0.81 0.19 0.5 1.0\n P P2 1 0.38 0.19 0.5 1.0\n P P3 1 0.33 0.67 0.0 1.0\n P P4 1 0.81 0.62 0.5 1.0\n Rh Rh5 1 0.19 0.81 0.5 1.0\n Rh Rh6 1 0.19 0.38 0.5 1.0\n Rh Rh7 1 0.53 0.07 0.0 1.0\n Rh Rh8 1 0.93 0.47 0.0 1.0\n Rh Rh9 1 0.53 0.47 0.0 1.0\n Rh Rh10 1 0.62 0.81 0.5 1.0\n", "composition": "MgP4Rh6", "crystal_llm_rep": "7.1 7.1 3.5\n90 90 119\nMg\n0.00 0.00 0.00\nP\n0.81 0.19 0.50\nP\n0.38 0.19 0.50\nP\n0.33 0.67 0.00\nP\n0.81 0.62 0.50\nRh\n0.19 0.81 0.50\nRh\n0.19 0.38 0.50\nRh\n0.53 0.07 0.00\nRh\n0.93 0.47 0.00\nRh\n0.53 0.47 0.00\nRh\n0.62 0.81 0.50", "composition_energy": 1.6489999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08748", "zmatrix": "V\nV 1 3.5\nCr 1 3.3 2 93\nTe 1 2.7 2 51 3 -37\nTe 2 2.7 1 51 4 -180\nTe 1 2.9 5 90 3 116\nTe 2 2.9 4 90 5 -168", "atoms_params": {}, "local_env": "C2/m\nCr (1a) [Te][Cr]([Te])([Te])([Te])([Te])[Te]\nV (2i) [Te][V]([Te])([Te])([Te])([Te])[Te]\nTe (2i) [V][Cr][Te][Cr][V].[V]\nTe (2i) [V][V@]1([Cr])[V][Te]1.[Te]", "cif_p1": "data_V2CrTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 6.83\n_cell_length_c 7.33\n_cell_angle_alpha 115.46\n_cell_angle_beta 105.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2CrTe4\n_chemical_formula_sum 'V2 Cr1 Te4'\n_cell_volume 170.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.26 0.3 0.51 1.0\n V V1 1 0.74 0.7 0.49 1.0\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Te Te3 1 0.11 0.45 0.22 1.0\n Te Te4 1 0.89 0.55 0.78 1.0\n Te Te5 1 0.36 0.02 0.72 1.0\n Te Te6 1 0.64 0.98 0.28 1.0\n", "composition": "CrTe4V2", "crystal_llm_rep": "3.9 6.8 7.3\n115 105 90\nV\n0.26 0.30 0.51\nV\n0.74 0.70 0.49\nCr\n0.00 0.00 0.00\nTe\n0.11 0.45 0.22\nTe\n0.89 0.55 0.78\nTe\n0.36 0.02 0.72\nTe\n0.64 0.98 0.28", "composition_energy": 1.6390000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08763", "zmatrix": "Mn\nMn 1 7.2\nMn 1 5.0 2 45\nMn 2 5.0 1 45 3 -180\nTl 1 4.4 4 55 2 133\nTl 3 4.4 2 55 1 -47\nTl 1 4.3 3 55 6 -90\nTl 3 4.3 7 71 6 119\nCl 3 2.5 7 48 6 56\nCl 7 3.6 3 86 1 89\nCl 9 3.6 6 61 7 -63\nCl 4 2.5 6 47 5 62\nCl 1 2.5 6 47 7 58\nCl 12 3.6 6 63 11 61\nCl 3 2.5 1 8 9 144\nCl 7 3.3 10 62 8 -39\nCl 7 3.3 13 64 11 68\nCl 1 2.6 7 54 13 -123\nCl 6 3.5 9 63 14 15\nCl 3 2.6 2 6 6 5", "atoms_params": {}, "local_env": "Pnma\nMn (4b) Cl[Mn](Cl)(Cl)(Cl)(Cl)Cl\nCl (4c) Cl[Mn].[Mn].[Tl].[Tl]\nTl (4c) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Tl]\nCl (8d) Cl[Mn].[Mn].[Tl].[Tl]", "cif_p1": "data_MnTlCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.12\n_cell_length_b 7.14\n_cell_length_c 10.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnTlCl3\n_chemical_formula_sum 'Mn4 Tl4 Cl12'\n_cell_volume 517.45\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn12 1 0.0 0.5 0.5 1.0\n Mn Mn13 1 0.5 0.0 0.0 1.0\n Mn Mn14 1 0.5 0.0 0.5 1.0\n Mn Mn15 1 0.0 0.5 0.0 1.0\n Tl Tl16 1 0.01 1.0 0.25 1.0\n Tl Tl17 1 0.51 0.5 0.25 1.0\n Tl Tl18 1 0.49 0.5 0.75 1.0\n Tl Tl19 1 0.99 0.0 0.75 1.0\n Cl Cl0 1 0.72 0.28 0.52 1.0\n Cl Cl1 1 0.22 0.22 0.98 1.0\n Cl Cl2 1 0.78 0.78 0.48 1.0\n Cl Cl3 1 0.28 0.72 0.02 1.0\n Cl Cl4 1 0.28 0.72 0.48 1.0\n Cl Cl5 1 0.78 0.78 0.02 1.0\n Cl Cl6 1 0.22 0.22 0.52 1.0\n Cl Cl7 1 0.72 0.28 0.98 1.0\n Cl Cl8 1 0.5 0.96 0.75 1.0\n Cl Cl9 1 0.0 0.54 0.75 1.0\n Cl Cl10 1 1.0 0.46 0.25 1.0\n Cl Cl11 1 0.5 0.04 0.25 1.0\n", "composition": "Cl12Mn4Tl4", "crystal_llm_rep": "7.1 7.1 10.2\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.00 0.00\nMn\n0.50 0.00 0.50\nMn\n0.00 0.50 0.00\nTl\n0.01 1.00 0.25\nTl\n0.51 0.50 0.25\nTl\n0.49 0.50 0.75\nTl\n0.99 0.00 0.75\nCl\n0.72 0.28 0.52\nCl\n0.22 0.22 0.98\nCl\n0.78 0.78 0.48\nCl\n0.28 0.72 0.02\nCl\n0.28 0.72 0.48\nCl\n0.78 0.78 0.02\nCl\n0.22 0.22 0.52\nCl\n0.72 0.28 0.98\nCl\n0.50 0.96 0.75\nCl\n0.00 0.54 0.75\nCl\n1.00 0.46 0.25\nCl\n0.50 0.04 0.25", "composition_energy": 5.496000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08771", "zmatrix": "Ca\nCa 1 3.9", "atoms_params": {}, "local_env": "P6_3/mmc\nCa (2c) [Ca]1[Ca][Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca][Ca][Ca]", "cif_p1": "data_Ca\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 6.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca\n_chemical_formula_sum Ca2\n_cell_volume 84.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.33 0.67 0.25 1.0\n Ca Ca1 1 0.67 0.33 0.75 1.0\n", "composition": "Ca2", "crystal_llm_rep": "3.9 3.9 6.5\n90 90 119\nCa\n0.33 0.67 0.25\nCa\n0.67 0.33 0.75", "composition_energy": 0.476, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08776", "zmatrix": "Li\nLi 1 3.0\nLi 2 5.4 1 124\nLi 1 3.1 2 61 3 36\nMg 3 3.1 2 30 4 122\nMg 4 3.0 2 60 5 55", "atoms_params": {}, "local_env": "Cmcm\nLi (2c) [Li][Mg][Li].[Li][Mg][Li].[Li].[Li].[Li].[Li].[Li].[Li].[Li]\nLi (2c) [Li][Mg][Li].[Li][Mg][Li].[Li][Mg].[Li].[Li].[Li].[Li].[Mg]\nMg (2c) [Li][Mg][Mg][Li].[Li][Mg][Mg].[Li][Mg][Mg].[Li][Mg].[Li]", "cif_p1": "data_Li2Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 8.06\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 78.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mg\n_chemical_formula_sum 'Li4 Mg2'\n_cell_volume 123.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 1.0 0.0 1.0\n Li Li1 1 0.66 0.67 0.0 1.0\n Li Li2 1 0.45 0.11 0.5 1.0\n Li Li3 1 0.11 0.78 0.5 1.0\n Mg Mg4 1 0.34 0.33 0.0 1.0\n Mg Mg5 1 0.78 0.45 0.5 1.0\n", "composition": "Li4Mg2", "crystal_llm_rep": "3.1 8.1 5.0\n90 90 78\nLi\n0.00 1.00 0.00\nLi\n0.66 0.67 0.00\nLi\n0.45 0.11 0.50\nLi\n0.11 0.78 0.50\nMg\n0.34 0.33 0.00\nMg\n0.78 0.45 0.50", "composition_energy": 0.322, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-08787", "zmatrix": "Co\nCo 1 4.7\nCo 1 2.6 2 28\nCo 3 2.4 2 61 1 0\nB 1 2.1 3 52 4 143\nB 4 2.1 3 55 1 -60", "atoms_params": {}, "local_env": "I4/mcm\nB (2a) [Co]1234[B@]56[Co]782[Co]29%101[Co]1%11%123[Co]3%1345[Co]467([B@@]9%113)[Co]38%10[B@@]21[Co]%12%1343\nCo (4h) [Co]12[Co]345[Co]6782[B@@]21[Co]19%10[Co]%1172[Co]278[B@]46[Co]462[B@@]23[Co]38%125[Co@@]52[B@@]13[Co@]98[Co@@]4%12[Co]%10%11765", "cif_p1": "data_Co2B\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 105.73\n_cell_angle_beta 105.73\n_cell_angle_gamma 117.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2B\n_chemical_formula_sum 'Co4 B2'\n_cell_volume 52.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.83 0.33 0.16 1.0\n Co Co1 1 0.17 0.67 0.84 1.0\n Co Co2 1 0.67 0.83 0.5 1.0\n Co Co3 1 0.33 0.17 0.5 1.0\n B B4 1 0.75 0.75 0.0 1.0\n B B5 1 0.25 0.25 0.0 1.0\n", "composition": "B2Co4", "crystal_llm_rep": "4.1 4.1 4.1\n105 105 117\nCo\n0.83 0.33 0.16\nCo\n0.17 0.67 0.84\nCo\n0.67 0.83 0.50\nCo\n0.33 0.17 0.50\nB\n0.75 0.75 0.00\nB\n0.25 0.25 0.00", "composition_energy": 0.416, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-08789", "zmatrix": "Na\nSm 1 3.5\nO 2 2.4 1 95\nO 2 2.4 1 85 3 180", "atoms_params": {}, "local_env": "R-3m\nNa (1a) [O][Na].[O].[O].[O].[O].[O]\nSm (1b) [O][Sm]([O])([O])([O])([O])[O]\nO (2c) [Sm]O[Sm]([Na])[Na].[Na][Sm]", "cif_p1": "data_NaSmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 5.97\n_cell_length_c 3.53\n_cell_angle_alpha 107.2\n_cell_angle_beta 60.0\n_cell_angle_gamma 107.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSmO2\n_chemical_formula_sum 'Na1 Sm1 O2'\n_cell_volume 60.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Sm Sm1 1 0.5 0.5 0.5 1.0\n O O2 1 0.76 0.29 0.76 1.0\n O O3 1 0.24 0.71 0.24 1.0\n", "composition": "NaO2Sm", "crystal_llm_rep": "3.5 6.0 3.5\n107 60 107\nNa\n0.00 0.00 0.00\nSm\n0.50 0.50 0.50\nO\n0.76 0.29 0.76\nO\n0.24 0.71 0.24", "composition_energy": 0.158, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-08803", "zmatrix": "Ti\nTi 1 9.7\nTi 1 4.2 2 30\nTi 2 2.8 3 64 1 114\nTi 2 2.8 4 90 3 -91\nTi 2 2.8 5 90 4 -90\nTi 3 2.9 6 46 1 55\nTi 3 2.9 1 45 7 89\nTi 4 2.9 6 46 3 -2\nNi 8 2.6 1 61 7 91\nNi 9 2.5 6 58 5 -10\nNi 6 2.5 8 7 9 -122\nNi 9 2.6 11 65 4 -69\nNi 11 2.7 5 62 13 -68\nNi 3 2.5 9 57 7 52\nNi 6 2.6 7 58 12 -82\nNi 8 2.7 12 63 10 -50\nNi 2 2.6 6 58 4 -52", "atoms_params": {}, "local_env": "P3\nTi (1a) [Ni]12[Ti@]34[Ni]567[Ti@]82[Ni@@]29[Ti@]%101[Ni]1%113[Ni]345[Ti]457%11[Ni]2%101[Ni@]35[Ni]6894\nNi (1a) [Ti]12[Ti]345[Ti]678[Ti]9%101[Ni]1%1136[Ti]36%125[Ti@@]52[Ti]2%13%101[Ni@]89[Ti]%11%12%13([Ni@@]473)[Ni@]652\nTi (1b) [Ni]12[Ti@]34[Ni]567[Ti@]82[Ni@]29[Ti@]%101[Ni]1%113[Ni]345[Ti]457%11[Ni]2%101[Ni@]35[Ni]6894\nNi (1b) [Ti]12[Ti]345[Ti]678[Ti@@]92[Ti]2%10%11%12[Ti]%13%141[Ni]1472[Ti]245%13[Ni@@]36[Ti]%1214([Ni@]%10%142)[Ni@]89%11\nTi (1c) [Ni]12[Ti@]34[Ni]567[Ti@]82[Ni@]29[Ti@]%101[Ni]1%113[Ni]345[Ti]457%11[Ni]2%101[Ni@]35[Ni]6894\nNi (1c) [Ti]12[Ti]345[Ti]678[Ti@]92[Ti]2%10%11%12[Ti]%13%141[Ni]1472[Ti]245%13[Ni@]36[Ti]%1214([Ni@@]%10%142)[Ni@@]89%11\nTi (3d) [Ni@@]123[Ti@@]45[Ni]673[Ti@]31[Ni]189[Ti@]%102[Ni]2%115[Ni@@]54[Ti@@]46[Ni]631[Ti]179%11[Ni]8%102[Ni]5461\nTi (3d) [Ni]1234[Ti@]56[Ni]784[Ti@@]42[Ni]29%10[Ti@]%111[Ni@@]16[Ni]6%129%11[Ti]9%1132[Ni]257[Ti@]38[Ni]4%109[Ni]6%113[Ti@@]1%122\nNi (3d) [Ti]12345[Ti]6789[Ni@@]%104[Ti]4%11%121[Ni@@]13[Ti@@]32[Ti@@]28[Ni@]89[Ti]97%10%11[Ni]7564[Ti]413[Ni@@]%129[Ti]2874\nNi (3d) [Ti]12345[Ti]6789[Ni]%10%11%121[Ti]1%13%145[Ni@@]52[Ti]2%15%11[Ni@@]36[Ti]39%102[Ni@@]28[Ti]6%12%13([Ni@@]471)[Ni@@]1%14[Ti@]5%15[Ti]3261", "cif_p1": "data_TiNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 7.24\n_cell_length_c 7.24\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNi\n_chemical_formula_sum 'Ti9 Ni9'\n_cell_volume 241.38\n_cell_formula_units_Z 9\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.01 0.0 1.0 1.0\n Ti Ti1 1 0.95 0.67 0.33 1.0\n Ti Ti2 1 0.02 0.33 0.67 1.0\n Ti Ti3 1 0.64 0.35 0.01 1.0\n Ti Ti4 1 0.64 0.99 0.33 1.0\n Ti Ti5 1 0.64 0.67 0.65 1.0\n Ti Ti6 1 0.33 0.67 0.99 1.0\n Ti Ti7 1 0.33 0.01 0.67 1.0\n Ti Ti8 1 0.33 0.33 0.33 1.0\n Ni Ni9 1 0.54 0.0 1.0 1.0\n Ni Ni10 1 0.41 0.67 0.33 1.0\n Ni Ni11 1 0.54 0.33 0.67 1.0\n Ni Ni12 1 0.12 0.35 0.02 1.0\n Ni Ni13 1 0.12 0.98 0.33 1.0\n Ni Ni14 1 0.12 0.67 0.65 1.0\n Ni Ni15 1 0.84 0.67 0.98 1.0\n Ni Ni16 1 0.84 0.02 0.69 1.0\n Ni Ni17 1 0.84 0.31 0.33 1.0\n", "composition": "Ni9Ti9", "crystal_llm_rep": "5.3 7.2 7.2\n119 89 89\nTi\n0.01 0.00 1.00\nTi\n0.95 0.67 0.33\nTi\n0.02 0.33 0.67\nTi\n0.64 0.35 0.01\nTi\n0.64 0.99 0.33\nTi\n0.64 0.67 0.65\nTi\n0.33 0.67 0.99\nTi\n0.33 0.01 0.67\nTi\n0.33 0.33 0.33\nNi\n0.54 0.00 1.00\nNi\n0.41 0.67 0.33\nNi\n0.54 0.33 0.67\nNi\n0.12 0.35 0.02\nNi\n0.12 0.98 0.33\nNi\n0.12 0.67 0.65\nNi\n0.84 0.67 0.98\nNi\n0.84 0.02 0.69\nNi\n0.84 0.31 0.33", "composition_energy": 0.28800000000000014, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08813", "zmatrix": "Pr\nPr 1 3.8\nO 2 2.3 1 38\nO 1 2.3 2 38 3 180\nO 2 2.7 3 76 4 -132", "atoms_params": {}, "local_env": "P-3m1\nO (1a) O1[Pr]234[Pr]561O[Pr@@]14[Pr@]4(O3)[Pr@@](O5)([Pr@@]6(O2)O4)O1\nPr (2d) [O][Pr]([O])([O])([O])([O])[O].[O]\nO (2d) [Pr]O[Pr]1O[Pr]O[Pr]O1", "cif_p1": "data_Pr2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2O3\n_chemical_formula_sum 'Pr2 O3'\n_cell_volume 80.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr3 1 0.67 0.33 0.75 1.0\n Pr Pr4 1 0.33 0.67 0.25 1.0\n O O0 1 0.67 0.33 0.36 1.0\n O O1 1 0.33 0.67 0.64 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", "composition": "O3Pr2", "crystal_llm_rep": "3.9 3.9 6.1\n90 90 120\nPr\n0.67 0.33 0.75\nPr\n0.33 0.67 0.25\nO\n0.67 0.33 0.36\nO\n0.33 0.67 0.64\nO\n0.00 0.00 0.00", "composition_energy": 0.2, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-08818", "zmatrix": "Dy\nDy 1 3.6\nDy 1 3.6 2 60\nY 3 3.6 1 60 2 -180", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [Dy@]123[Dy@]45[Dy@@]63[Dy]378[Dy@]92[Dy@]21[Dy@]14[Dy]4%105[Dy]567[Y]6784[Dy]421[Dy]396[Dy]%10574\nDy (3c) [Dy@@]123[Dy@@]45[Y@]63[Dy]378[Y@@]92[Dy@@]21[Dy@]15[Y]5%104[Dy]467[Dy]6785[Y]521[Dy]396[Dy]%10475", "cif_p1": "data_Dy3Y\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy3Y\n_chemical_formula_sum 'Dy3 Y1'\n_cell_volume 127.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.5 0.5 0.0 1.0\n Dy Dy1 1 0.5 0.0 0.5 1.0\n Dy Dy2 1 0.0 0.5 0.5 1.0\n Y Y3 1 0.0 1.0 0.0 1.0\n", "composition": "Dy3Y", "crystal_llm_rep": "5.0 5.0 5.0\n90 89 89\nDy\n0.50 0.50 0.00\nDy\n0.50 0.00 0.50\nDy\n0.00 0.50 0.50\nY\n0.00 1.00 0.00", "composition_energy": 0.093, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08831", "zmatrix": "Hf\nHf 1 3.8\nHf 2 3.3 1 62\nSn 2 3.7 3 66 1 86\nO 2 2.0 4 75 1 96\nO 3 2.1 1 27 2 -166\nO 1 2.0 2 27 5 79\nO 4 2.1 2 28 3 -14\nO 3 2.2 8 83 2 87\nO 3 2.1 2 40 8 178\nO 2 2.0 10 87 8 97\nO 3 2.1 9 86 10 99", "atoms_params": {}, "local_env": "P2\nSn (1a) [O][Sn]([O])([O])[O].[O].[O]\nHf (1b) [O][Hf]([O])([O])([O])([O])[O]\nHf (1c) [O][Hf]([O])([O])([O])([O])[O]\nHf (1d) [O][Hf]([O])([O])([O])([O])[O]\nO (2e) [Hf]O[Hf].O=[Hf]\nO (2e) [Hf]O[Hf].[O][Sn]\nO (2e) [Sn]O[Hf].O=[Hf]\nO (2e) [Sn]O[Hf].O=[Hf]", "cif_p1": "data_Hf3SnO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 5.78\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.37\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf3SnO8\n_chemical_formula_sum 'Hf3 Sn1 O8'\n_cell_volume 148.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.82 0.75 1.0\n Hf Hf1 1 0.5 0.32 0.75 1.0\n Hf Hf2 1 0.5 0.68 0.25 1.0\n Sn Sn3 1 0.0 0.17 0.25 1.0\n O O4 1 0.23 0.11 0.92 1.0\n O O5 1 0.23 0.89 0.42 1.0\n O O6 1 0.28 0.61 0.92 1.0\n O O7 1 0.27 0.4 0.42 1.0\n O O8 1 0.73 0.4 0.08 1.0\n O O9 1 0.72 0.61 0.58 1.0\n O O10 1 0.77 0.11 0.58 1.0\n O O11 1 0.77 0.89 0.08 1.0\n", "composition": "Hf3O8Sn", "crystal_llm_rep": "4.9 5.8 5.3\n90 90 90\nHf\n0.00 0.82 0.75\nHf\n0.50 0.32 0.75\nHf\n0.50 0.68 0.25\nSn\n0.00 0.17 0.25\nO\n0.23 0.11 0.92\nO\n0.23 0.89 0.42\nO\n0.28 0.61 0.92\nO\n0.27 0.40 0.42\nO\n0.73 0.40 0.08\nO\n0.72 0.61 0.58\nO\n0.77 0.11 0.58\nO\n0.77 0.89 0.08", "composition_energy": 1.2630000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08832", "zmatrix": "Ta\nHg 1 6.2\nS 2 3.8 1 172\nS 1 2.5 2 13 3 -180", "atoms_params": {}, "local_env": "R-3m\nTa (1a) [S][Ta]([S])([S])([S])([S])[S]\nHg (1b) [S].[S].[S].[S].[S].[S].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg].[Hg]\nS (2c) [S][Ta]12([S])[S]3[Ta]1([Ta]23([S])[S])([S])[S]", "cif_p1": "data_TaHgS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.38\n_cell_length_c 9.89\n_cell_angle_alpha 80.17\n_cell_angle_beta 80.17\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaHgS2\n_chemical_formula_sum 'Ta1 Hg1 S2'\n_cell_volume 95.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n S S2 1 0.72 0.72 0.84 1.0\n S S3 1 0.28 0.28 0.16 1.0\n", "composition": "HgS2Ta", "crystal_llm_rep": "3.4 3.4 9.9\n80 80 60\nTa\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nS\n0.72 0.72 0.84\nS\n0.28 0.28 0.16", "composition_energy": 1.014, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08833", "zmatrix": "Na\nNa 1 3.0\nNa 2 3.0 1 95\nNa 1 3.0 2 60 3 -103\nNa 3 3.0 2 60 4 43\nNa 3 3.5 5 118 2 157\nNa 4 3.0 5 60 1 -88\nNa 3 2.8 7 39 6 23\nNa 6 3.0 8 60 3 -103\nNa 8 3.0 7 75 6 71\nNa 10 3.0 9 38 8 108\nNa 9 3.0 11 60 6 88\nCo 8 2.8 7 65 3 55\nCo 5 2.8 11 31 9 58\nO 13 2.0 1 52 7 -133\nO 13 2.0 5 26 4 -33\nO 13 2.0 6 24 3 -70\nO 13 2.0 10 24 7 70\nO 14 2.0 3 24 8 -115\nO 14 2.0 7 24 8 115\nO 9 2.4 8 51 11 -62\nO 14 2.0 9 57 11 -67", "atoms_params": {}, "local_env": "P6_3mc\nO (2b) [Na]O[Co]([Na])[Na].[Na][Na].[Na]\nCo (2b) [O][Co]([O])([O])[O]\nO (6c) [Na]O[Co]([Na])([Na])[Na].[Na][Na].[Na]\nNa (6c) [Na]O[Co]O[Na].[O][Na].[O][Na].[O][Na]\nNa (6c) [Na]O[Na].[Na]O[Na].[Na]O[Na].[O][Na]", "cif_p1": "data_Na6CoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.66\n_cell_length_b 7.66\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na6CoO4\n_chemical_formula_sum 'Na12 Co2 O8'\n_cell_volume 299.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.14 0.86 0.54 1.0\n Na Na1 1 0.07 0.54 0.87 1.0\n Na Na2 1 0.14 0.28 0.54 1.0\n Na Na3 1 0.46 0.93 0.87 1.0\n Na Na4 1 0.46 0.54 0.87 1.0\n Na Na5 1 0.28 0.14 0.04 1.0\n Na Na6 1 0.72 0.86 0.54 1.0\n Na Na7 1 0.54 0.46 0.37 1.0\n Na Na8 1 0.54 0.07 0.37 1.0\n Na Na9 1 0.86 0.72 0.04 1.0\n Na Na10 1 0.93 0.46 0.37 1.0\n Na Na11 1 0.86 0.14 0.04 1.0\n Co Co12 1 0.33 0.67 0.26 1.0\n Co Co13 1 0.67 0.33 0.76 1.0\n O O14 1 0.19 0.81 0.15 1.0\n O O15 1 0.33 0.67 0.6 1.0\n O O16 1 0.19 0.38 0.15 1.0\n O O17 1 0.62 0.81 0.15 1.0\n O O18 1 0.38 0.19 0.65 1.0\n O O19 1 0.81 0.62 0.65 1.0\n O O20 1 0.67 0.33 0.1 1.0\n O O21 1 0.81 0.19 0.65 1.0\n", "composition": "Co2Na12O8", "crystal_llm_rep": "7.7 7.7 5.9\n89 90 120\nNa\n0.14 0.86 0.54\nNa\n0.07 0.54 0.87\nNa\n0.14 0.28 0.54\nNa\n0.46 0.93 0.87\nNa\n0.46 0.54 0.87\nNa\n0.28 0.14 0.04\nNa\n0.72 0.86 0.54\nNa\n0.54 0.46 0.37\nNa\n0.54 0.07 0.37\nNa\n0.86 0.72 0.04\nNa\n0.93 0.46 0.37\nNa\n0.86 0.14 0.04\nCo\n0.33 0.67 0.26\nCo\n0.67 0.33 0.76\nO\n0.19 0.81 0.15\nO\n0.33 0.67 0.60\nO\n0.19 0.38 0.15\nO\n0.62 0.81 0.15\nO\n0.38 0.19 0.65\nO\n0.81 0.62 0.65\nO\n0.67 0.33 0.10\nO\n0.81 0.19 0.65", "composition_energy": 0.8680000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08834", "zmatrix": "Dy\nDy 1 5.3\nDy 1 3.8 2 50\nDy 2 3.8 3 84 1 -180\nSc 4 3.2 2 55 3 -50\nSc 2 3.2 1 36 3 -102\nSc 2 3.2 6 77 5 -126\nSc 4 3.2 2 55 7 3\nO 6 2.1 3 31 1 -55\nO 6 2.1 5 20 2 -79\nO 3 2.6 9 118 1 53\nO 8 2.1 2 43 4 54\nO 5 2.1 2 43 4 -54\nO 3 2.6 11 69 9 -59\nO 7 2.1 8 20 2 79\nO 3 2.3 1 41 9 159\nO 2 2.2 14 51 9 -100\nO 3 2.3 11 73 14 -78\nO 6 2.1 7 21 2 -68\nO 5 2.1 3 38 10 98", "atoms_params": {}, "local_env": "Pnma\nSc (4b) [O][Sc]([O])([O])([O])([O])[O]\nO (4c) [Dy][Dy]1[Sc]O[Sc]1\nDy (4c) [O][Dy]([O])([O])([O])([O])[O].[O].[O]\nO (8d) [Sc]1O[Sc]2[Dy]1[Dy][Dy]2", "cif_p1": "data_DyScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.75\n_cell_length_c 7.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyScO3\n_chemical_formula_sum 'Dy4 Sc4 O12'\n_cell_volume 250.41\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy16 1 0.98 0.06 0.75 1.0\n Dy Dy17 1 0.48 0.44 0.25 1.0\n Dy Dy18 1 0.52 0.56 0.75 1.0\n Dy Dy19 1 0.02 0.94 0.25 1.0\n Sc Sc12 1 0.0 0.5 0.5 1.0\n Sc Sc13 1 0.5 0.0 0.5 1.0\n Sc Sc14 1 0.5 0.0 0.0 1.0\n Sc Sc15 1 0.0 0.5 0.0 1.0\n O O0 1 0.69 0.31 0.57 1.0\n O O1 1 0.19 0.19 0.43 1.0\n O O2 1 0.81 0.81 0.93 1.0\n O O3 1 0.31 0.69 0.07 1.0\n O O4 1 0.31 0.69 0.43 1.0\n O O5 1 0.81 0.81 0.57 1.0\n O O6 1 0.19 0.19 0.07 1.0\n O O7 1 0.69 0.31 0.93 1.0\n O O8 1 0.87 0.56 0.25 1.0\n O O9 1 0.37 0.94 0.75 1.0\n O O10 1 0.63 0.06 0.25 1.0\n O O11 1 0.13 0.44 0.75 1.0\n", "composition": "Dy4O12Sc4", "crystal_llm_rep": "5.5 5.7 8.0\n90 90 90\nDy\n0.98 0.06 0.75\nDy\n0.48 0.44 0.25\nDy\n0.52 0.56 0.75\nDy\n0.02 0.94 0.25\nSc\n0.00 0.50 0.50\nSc\n0.50 0.00 0.50\nSc\n0.50 0.00 0.00\nSc\n0.00 0.50 0.00\nO\n0.69 0.31 0.57\nO\n0.19 0.19 0.43\nO\n0.81 0.81 0.93\nO\n0.31 0.69 0.07\nO\n0.31 0.69 0.43\nO\n0.81 0.81 0.57\nO\n0.19 0.19 0.07\nO\n0.69 0.31 0.93\nO\n0.87 0.56 0.25\nO\n0.37 0.94 0.75\nO\n0.63 0.06 0.25\nO\n0.13 0.44 0.75", "composition_energy": 0.8240000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08849", "zmatrix": "Ho\nHo 1 4.7\nSe 1 3.0 2 37\nSe 2 3.0 1 37 3 180\nSe 2 3.1 3 75 4 -151\nSe 5 2.9 2 62 3 -82", "atoms_params": {}, "local_env": "P4/nmm\nSe (2a) [Se]1[Ho]2[Se][Ho@@]34[Ho]1[Se][Ho@@]2([Se]3)[Se]4\nSe (2c) [Se]1[Ho]2[Ho]3[Se][Ho]451[Se][Ho]2[Ho]3([Se]4)[Se]5\nHo (2c) [Se][Ho]([Se])([Se])([Se])([Se])[Se].[Se].[Se].[Se]", "cif_p1": "data_HoSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 8.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoSe2\n_chemical_formula_sum 'Ho2 Se4'\n_cell_volume 136.83\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.75 0.75 0.73 1.0\n Ho Ho1 1 0.25 0.25 0.27 1.0\n Se Se2 1 0.75 0.75 0.37 1.0\n Se Se3 1 0.25 0.25 0.63 1.0\n Se Se4 1 0.75 0.25 0.0 1.0\n Se Se5 1 0.25 0.75 0.0 1.0\n", "composition": "Ho2Se4", "crystal_llm_rep": "4.1 4.1 8.3\n90 90 90\nHo\n0.75 0.75 0.73\nHo\n0.25 0.25 0.27\nSe\n0.75 0.75 0.37\nSe\n0.25 0.25 0.63\nSe\n0.75 0.25 0.00\nSe\n0.25 0.75 0.00", "composition_energy": 1.178, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08850", "zmatrix": "Sr\nSr 1 4.0\nGa 1 3.5 2 55\nSb 2 3.5 1 55 3 89\nO 4 2.0 2 118 1 127\nO 4 2.0 5 90 1 51\nO 4 2.0 2 49 5 62\nO 3 2.0 4 9 1 46\nO 3 2.0 1 54 2 60\nO 4 2.0 2 54 1 60", "atoms_params": {}, "local_env": "I4/m\nGa (1a) [O][Ga]([O])[O].[O].[O].[O]\nSb (1b) [O][Sb]([O])[O].[O].[O].[O]\nSr (2d) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) O1[Ga]2[Sr][Sb]1[Sr]2.[Sr].[Sr]\nO (4h) O1[Ga]2[Sr][Sb]1[Sr]2", "cif_p1": "data_Sr2GaSbO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.59\n_cell_length_b 5.59\n_cell_length_c 5.66\n_cell_angle_alpha 119.6\n_cell_angle_beta 119.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2GaSbO6\n_chemical_formula_sum 'Sr2 Ga1 Sb1 O6'\n_cell_volume 126.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr7 1 0.25 0.75 0.5 1.0\n Sr Sr8 1 0.75 0.25 0.5 1.0\n Ga Ga6 1 0.0 0.0 0.0 1.0\n Sb Sb9 1 0.5 0.5 0.0 1.0\n O O0 1 0.79 0.71 0.0 1.0\n O O1 1 0.29 0.79 0.0 1.0\n O O2 1 0.71 0.21 0.0 1.0\n O O3 1 0.21 0.29 0.0 1.0\n O O4 1 0.25 0.25 0.5 1.0\n O O5 1 0.75 0.75 0.5 1.0\n", "composition": "GaO6SbSr2", "crystal_llm_rep": "5.6 5.6 5.7\n119 119 90\nSr\n0.25 0.75 0.50\nSr\n0.75 0.25 0.50\nGa\n0.00 0.00 0.00\nSb\n0.50 0.50 0.00\nO\n0.79 0.71 0.00\nO\n0.29 0.79 0.00\nO\n0.71 0.21 0.00\nO\n0.21 0.29 0.00\nO\n0.25 0.25 0.50\nO\n0.75 0.75 0.50", "composition_energy": 1.6940000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08853", "zmatrix": "Bi\nBi 1 4.5\nBi 2 5.3 1 110\nBi 3 4.5 2 110 1 -180\nI 2 3.1 1 87 3 83\nI 3 3.1 4 87 2 -83\nI 3 3.1 4 58 2 9\nI 2 3.1 1 58 3 -9", "atoms_params": {}, "local_env": "C2/m\nBi (2i) I[Bi]([Bi])I.[I].[I].[I]\nI (2i) I[Bi].[Bi].[Bi].[Bi]\nI (2i) I[Bi][Bi].[Bi][Bi].[Bi].[Bi]\nBi (2i) [Bi][Bi]([Bi])[Bi].[I].[I].[I]", "cif_p1": "data_BiI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 8.11\n_cell_length_c 11.04\n_cell_angle_alpha 105.68\n_cell_angle_beta 90.0\n_cell_angle_gamma 105.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiI\n_chemical_formula_sum 'Bi4 I4'\n_cell_volume 365.52\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.18 0.36 0.99 1.0\n Bi Bi1 1 0.8 0.6 0.72 1.0\n Bi Bi2 1 0.2 0.4 0.28 1.0\n Bi Bi3 1 0.82 0.64 0.01 1.0\n I I4 1 0.45 0.9 0.78 1.0\n I I5 1 0.55 0.1 0.22 1.0\n I I6 1 0.85 0.69 0.37 1.0\n I I7 1 0.15 0.31 0.63 1.0\n", "composition": "Bi4I4", "crystal_llm_rep": "4.4 8.1 11.0\n105 90 105\nBi\n0.18 0.36 0.99\nBi\n0.80 0.60 0.72\nBi\n0.20 0.40 0.28\nBi\n0.82 0.64 0.01\nI\n0.45 0.90 0.78\nI\n0.55 0.10 0.22\nI\n0.85 0.69 0.37\nI\n0.15 0.31 0.63", "composition_energy": 3.428, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08861", "zmatrix": "La\nLa 1 3.5\nLa 1 3.5 2 60\nAl 1 3.5 2 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [La@]123[La@]45[La@@]63[La]378[La@@]92[La@]21[La@]14[La]4%105[La]567[Al]6784[La]421[La]396[La]%10574\nLa (3c) [La]1234[La]567[Al]893[La]3%10%11%12%13%14%15%1645[La]451[Al]123[La]23%13[Al]%13%125[La]6%104[Al]47%11[La]9%15([La]8%1412)[La]%163%134", "cif_p1": "data_La3Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3Al\n_chemical_formula_sum 'La3 Al1'\n_cell_volume 123.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.0 0.5 0.5 1.0\n La La2 1 0.5 0.5 0.0 1.0\n La La3 1 0.5 0.0 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n", "composition": "AlLa3", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nLa\n0.00 0.50 0.50\nLa\n0.50 0.50 0.00\nLa\n0.50 0.00 0.50\nAl\n0.00 0.00 0.00", "composition_energy": 0.556, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08862", "zmatrix": "Ge\nGe 1 4.8\nP 2 2.5 1 60\nP 2 2.5 3 97 1 -49\nP 1 2.5 3 49 2 -98\nP 1 2.5 4 49 5 98\nP 1 2.5 3 49 4 64\nP 2 2.5 6 49 5 -64", "atoms_params": {}, "local_env": "R-3m\nGe (2c) [P][Ge]([P])[P].[P].[P].[P]\nP (6h) [P]P([Ge])[P].[Ge]", "cif_p1": "data_GeP3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.3\n_cell_length_b 5.3\n_cell_length_c 5.3\n_cell_angle_alpha 84.2\n_cell_angle_beta 84.2\n_cell_angle_gamma 84.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeP3\n_chemical_formula_sum 'Ge2 P6'\n_cell_volume 147.14\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge6 1 0.74 0.74 0.74 1.0\n Ge Ge7 1 0.26 0.26 0.26 1.0\n P P0 1 0.21 0.21 0.74 1.0\n P P1 1 0.21 0.74 0.21 1.0\n P P2 1 0.79 0.26 0.79 1.0\n P P3 1 0.79 0.79 0.26 1.0\n P P4 1 0.26 0.79 0.79 1.0\n P P5 1 0.74 0.21 0.21 1.0\n", "composition": "Ge2P6", "crystal_llm_rep": "5.3 5.3 5.3\n84 84 84\nGe\n0.74 0.74 0.74\nGe\n0.26 0.26 0.26\nP\n0.21 0.21 0.74\nP\n0.21 0.74 0.21\nP\n0.79 0.26 0.79\nP\n0.79 0.79 0.26\nP\n0.26 0.79 0.79\nP\n0.74 0.21 0.21", "composition_energy": 2.588, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08866", "zmatrix": "Ce\nMg 1 3.5", "atoms_params": {}, "local_env": "P-6m2\nMg (1a) [Ce]1[Ce][Ce]1.[Mg][Mg][Mg][Mg][Mg][Mg][Mg][Ce]1[Ce][Ce]1\nCe (1d) [Ce]12[Ce]3[Ce]4562[Ce]1[Ce]5[Ce]6[Ce]34.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1", "cif_p1": "data_CeMg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 3.11\n_cell_length_c 5.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeMg\n_chemical_formula_sum 'Ce1 Mg1'\n_cell_volume 50.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.33 0.67 0.5 1.0\n Mg Mg1 1 0.0 0.0 0.0 1.0\n", "composition": "CeMg", "crystal_llm_rep": "3.1 3.1 6.0\n90 90 120\nCe\n0.33 0.67 0.50\nMg\n0.00 0.00 0.00", "composition_energy": 0.124, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08876", "zmatrix": "Nb\nNb 1 3.7\nCr 2 3.7 1 80\nCr 2 3.0 1 65 3 68\nO 1 2.0 3 45 2 -145\nO 5 3.1 1 92 2 66\nO 3 2.0 5 53 4 -81\nO 3 2.1 6 18 5 -128\nO 3 2.0 7 82 4 -73\nO 1 1.9 4 23 5 -92\nO 2 1.9 3 23 4 0\nO 4 2.0 9 53 7 -73", "atoms_params": {}, "local_env": "I4_1md\nCr (2a) [O][Cr]([O])([O])([O])([O])[O]\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nO (4b) [Cr]O[Nb].[Cr]\nO (4b) [Cr]O[Nb].[Nb]", "cif_p1": "data_NbCrO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.64\n_cell_length_c 5.64\n_cell_angle_alpha 72.92\n_cell_angle_beta 107.08\n_cell_angle_gamma 65.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCrO4\n_chemical_formula_sum 'Nb2 Cr2 O8'\n_cell_volume 137.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.26 0.24 0.5 1.0\n Nb Nb1 1 0.01 0.99 0.0 1.0\n Cr Cr2 1 0.75 0.75 0.5 1.0\n Cr Cr3 1 0.5 0.5 0.0 1.0\n O O4 1 0.55 0.25 0.8 1.0\n O O5 1 0.05 0.76 0.8 1.0\n O O6 1 1.0 0.31 0.7 1.0\n O O7 1 0.49 0.81 0.7 1.0\n O O8 1 1.0 0.7 0.3 1.0\n O O9 1 0.49 0.2 0.3 1.0\n O O10 1 0.44 0.76 0.2 1.0\n O O11 1 0.94 0.25 0.2 1.0\n", "composition": "Cr2Nb2O8", "crystal_llm_rep": "5.6 5.6 5.6\n72 107 65\nNb\n0.26 0.24 0.50\nNb\n0.01 0.99 0.00\nCr\n0.75 0.75 0.50\nCr\n0.50 0.50 0.00\nO\n0.55 0.25 0.80\nO\n0.05 0.76 0.80\nO\n1.00 0.31 0.70\nO\n0.49 0.81 0.70\nO\n1.00 0.70 0.30\nO\n0.49 0.20 0.30\nO\n0.44 0.76 0.20\nO\n0.94 0.25 0.20", "composition_energy": 0.6280000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08880", "zmatrix": "Si\nSi 1 5.4\nSi 1 3.3 2 72\nSi 2 3.3 1 72 3 -180\nSi 2 3.3 1 36 3 -90\nSi 4 3.3 5 103 2 -151\nRh 5 2.4 4 34 1 13\nRh 5 2.4 3 34 7 -50\nRh 4 2.4 2 48 7 -180\nRh 3 2.4 1 48 8 -180\nRh 5 2.4 1 47 3 -53\nRh 5 2.4 2 47 4 -53\nRh 3 2.4 11 65 8 79\nRh 6 2.4 4 47 12 -41\nRh 4 2.6 6 52 14 -98\nRh 1 2.6 5 52 11 98", "atoms_params": {}, "local_env": "Pbam\nSi (2a) [Rh]12[Rh@]34[Rh@@]56[Rh@@]72[Si]2845[Rh@@]41[Rh@@]32[Rh]6[Rh@@]784\nRh (2c) [Rh]12[Si@]34[Rh]5[Rh]672[Si@@]21[Rh]1894[Si@@]57[Rh@@]62[Si@]29[Rh]4[Si@]51[Rh@@]13[Si@@]38[Rh]451[Rh]23\nRh (4g) [Rh]12[Si@]34[Rh]5[Rh]6782[Si]291[Rh]1%1046[Si]458[Rh]579[Rh@]62[Rh]278[Rh@@]3([Si@@]12[Rh@@]458)[Si@@]%1067\nSi (4h) [Rh]12[Rh]3[Rh]456[Rh]782[Si]29%104[Rh]4%111[Rh]132[Rh]24[Rh]79%11[Rh]58[Rh]6%1012\nRh (4h) [Si]1[Rh@]23[Si]456[Rh@]71[Si@@]18[Rh]9%10%116[Si@@]2([Rh]1)[Rh]129[Rh@]34[Si]3%101[Rh@@]57[Rh]8%113[Si]2", "cif_p1": "data_Si3Rh5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 5.4\n_cell_length_c 10.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si3Rh5\n_chemical_formula_sum 'Si6 Rh10'\n_cell_volume 217.5\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.5 0.1 0.65 1.0\n Si Si1 1 0.5 0.9 0.35 1.0\n Si Si2 1 0.5 0.6 0.85 1.0\n Si Si3 1 0.5 0.4 0.15 1.0\n Si Si4 1 0.0 0.5 0.5 1.0\n Si Si5 1 0.0 0.0 0.0 1.0\n Rh Rh6 1 0.5 0.33 0.39 1.0\n Rh Rh7 1 0.5 0.67 0.61 1.0\n Rh Rh8 1 0.5 0.83 0.11 1.0\n Rh Rh9 1 0.5 0.17 0.89 1.0\n Rh Rh10 1 0.0 0.34 0.71 1.0\n Rh Rh11 1 0.0 0.66 0.29 1.0\n Rh Rh12 1 0.0 0.84 0.79 1.0\n Rh Rh13 1 0.0 0.16 0.21 1.0\n Rh Rh14 1 0.0 0.5 0.0 1.0\n Rh Rh15 1 0.0 0.0 0.5 1.0\n", "composition": "Rh10Si6", "crystal_llm_rep": "3.9 5.4 10.3\n90 90 90\nSi\n0.50 0.10 0.65\nSi\n0.50 0.90 0.35\nSi\n0.50 0.60 0.85\nSi\n0.50 0.40 0.15\nSi\n0.00 0.50 0.50\nSi\n0.00 0.00 0.00\nRh\n0.50 0.33 0.39\nRh\n0.50 0.67 0.61\nRh\n0.50 0.83 0.11\nRh\n0.50 0.17 0.89\nRh\n0.00 0.34 0.71\nRh\n0.00 0.66 0.29\nRh\n0.00 0.84 0.79\nRh\n0.00 0.16 0.21\nRh\n0.00 0.50 0.00\nRh\n0.00 0.00 0.50", "composition_energy": 1.342271844660194, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08882", "zmatrix": "Zn\nZn 1 3.3\nAs 1 3.4 2 61\nAs 2 3.4 1 61 3 -72\nO 4 1.7 1 29 2 -13\nO 3 1.7 1 37 5 166\nO 3 1.7 2 37 5 -166\nO 3 1.7 6 106 7 -116\nO 4 1.7 5 114 1 35\nO 4 1.7 9 114 5 -133\nO 3 1.7 4 47 8 0", "atoms_params": {}, "local_env": "C2/m\nO (1c) [As]O[As]\nZn (2g) [O][Zn]([O])([O])([O])([O])[O]\nAs (2i) [O][As]([O])[O].[O]\nO (2i) [Zn]O[As].[Zn]\nO (4j) [Zn]O[As].[Zn]", "cif_p1": "data_Zn2As2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 5.48\n_cell_length_c 5.48\n_cell_angle_alpha 103.86\n_cell_angle_beta 98.85\n_cell_angle_gamma 98.85\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2As2O7\n_chemical_formula_sum 'Zn2 As2 O7'\n_cell_volume 137.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.31 0.69 1.0\n Zn Zn1 1 0.0 0.69 0.31 1.0\n As As2 1 0.4 0.23 0.23 1.0\n As As3 1 0.6 0.77 0.77 1.0\n O O4 1 0.27 0.59 0.59 1.0\n O O5 1 0.21 0.07 0.4 1.0\n O O6 1 0.21 0.4 0.07 1.0\n O O7 1 0.5 0.0 0.0 1.0\n O O8 1 0.79 0.6 0.93 1.0\n O O9 1 0.79 0.93 0.6 1.0\n O O10 1 0.73 0.41 0.41 1.0\n", "composition": "As2O7Zn2", "crystal_llm_rep": "4.9 5.5 5.5\n103 98 98\nZn\n0.00 0.31 0.69\nZn\n0.00 0.69 0.31\nAs\n0.40 0.23 0.23\nAs\n0.60 0.77 0.77\nO\n0.27 0.59 0.59\nO\n0.21 0.07 0.40\nO\n0.21 0.40 0.07\nO\n0.50 0.00 0.00\nO\n0.79 0.60 0.93\nO\n0.79 0.93 0.60\nO\n0.73 0.41 0.41", "composition_energy": 1.2860000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08889", "zmatrix": "Li\nLi 1 3.2\nLi 1 3.2 2 78\nLi 3 3.2 2 51 1 -180\nCo 4 3.1 3 60 2 -130\nCo 1 3.1 2 60 3 130\nSi 3 2.6 2 48 5 -49\nSi 2 2.6 3 48 6 49\nO 7 1.7 5 79 3 -135\nO 7 1.6 2 34 9 0\nO 7 1.7 1 32 3 56\nO 8 1.7 6 30 1 20\nO 7 1.7 5 30 4 -20\nO 8 1.7 4 32 2 -55\nO 8 1.6 3 34 12 128\nO 8 1.7 12 108 14 115", "atoms_params": {}, "local_env": "C2/m\nCo (2g) [O][Co]([O])([O])[O]\nLi (2h) [Li][O].[O].[O].[O]\nO (2i) [Li]O[Si].[Li][Li]\nLi (2i) [Li][O].[O].[O].[O]\nSi (2i) [O][Si]([O])([O])[O]\nO (2i) [Si]O[Co].[Li].[Co]\nO (4j) [Li][Si]O[Co].[Li]", "cif_p1": "data_Li2CoSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 6.28\n_cell_angle_alpha 89.45\n_cell_angle_beta 90.55\n_cell_angle_gamma 87.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CoSiO4\n_chemical_formula_sum 'Li4 Co2 Si2 O8'\n_cell_volume 177.35\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.18 0.18 0.5 1.0\n Li Li1 1 0.32 0.68 0.74 1.0\n Li Li2 1 0.68 0.32 0.26 1.0\n Li Li3 1 0.82 0.82 0.5 1.0\n Co Co4 1 0.81 0.81 0.0 1.0\n Co Co5 1 0.19 0.19 1.0 1.0\n Si Si6 1 0.32 0.68 0.26 1.0\n Si Si7 1 0.68 0.32 0.74 1.0\n O O8 1 0.19 0.81 0.03 1.0\n O O9 1 0.2 0.8 0.47 1.0\n O O10 1 0.29 0.37 0.25 1.0\n O O11 1 0.37 0.29 0.75 1.0\n O O12 1 0.63 0.71 0.25 1.0\n O O13 1 0.71 0.63 0.75 1.0\n O O14 1 0.8 0.2 0.53 1.0\n O O15 1 0.81 0.19 0.97 1.0\n", "composition": "Co2Li4O8Si2", "crystal_llm_rep": "5.3 5.3 6.3\n89 90 87\nLi\n0.18 0.18 0.50\nLi\n0.32 0.68 0.74\nLi\n0.68 0.32 0.26\nLi\n0.82 0.82 0.50\nCo\n0.81 0.81 0.00\nCo\n0.19 0.19 1.00\nSi\n0.32 0.68 0.26\nSi\n0.68 0.32 0.74\nO\n0.19 0.81 0.03\nO\n0.20 0.80 0.47\nO\n0.29 0.37 0.25\nO\n0.37 0.29 0.75\nO\n0.63 0.71 0.25\nO\n0.71 0.63 0.75\nO\n0.80 0.20 0.53\nO\n0.81 0.19 0.97", "composition_energy": 0.8787572815533984, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08905", "zmatrix": "Ti\nTi 1 3.5\nCl 2 5.3 1 71\nCl 1 2.4 2 43 3 42\nCl 3 3.4 4 68 2 92\nCl 3 3.4 5 67 4 -75\nCl 1 2.4 4 90 6 18\nCl 2 2.4 4 90 5 -18", "atoms_params": {}, "local_env": "P-31m\nTi (2c) Cl[Ti](Cl)(Cl)(Cl)(Cl)Cl\nCl (6k) Cl[Ti].[Ti]", "cif_p1": "data_TiCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.14\n_cell_length_b 6.14\n_cell_length_c 6.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCl3\n_chemical_formula_sum 'Ti2 Cl6'\n_cell_volume 207.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.67 0.33 0.0 1.0\n Ti Ti1 1 0.33 0.67 0.0 1.0\n Cl Cl2 1 0.64 0.64 0.78 1.0\n Cl Cl3 1 0.36 0.36 0.22 1.0\n Cl Cl4 1 0.0 0.36 0.78 1.0\n Cl Cl5 1 0.36 0.0 0.78 1.0\n Cl Cl6 1 0.64 0.0 0.22 1.0\n Cl Cl7 1 0.0 0.64 0.22 1.0\n", "composition": "Cl6Ti2", "crystal_llm_rep": "6.1 6.1 6.4\n90 90 119\nTi\n0.67 0.33 0.00\nTi\n0.33 0.67 0.00\nCl\n0.64 0.64 0.78\nCl\n0.36 0.36 0.22\nCl\n0.00 0.36 0.78\nCl\n0.36 0.00 0.78\nCl\n0.64 0.00 0.22\nCl\n0.00 0.64 0.22", "composition_energy": 1.3960000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08907", "zmatrix": "Li\nV 1 3.1\nV 1 3.1 2 120\nV 1 3.1 2 60 3 0\nO 2 2.1 4 135 1 -124\nO 4 2.2 3 44 1 -55\nO 3 2.2 6 89 4 -89\nO 4 2.2 2 45 5 2", "atoms_params": {}, "local_env": "Cmmm\nV (1a) [O][V]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nV (2f) [O][V]([O])([O])([O])([O])[O]\nO (2h) [V]O[V]([V])[V].[Li][Li]\nO (2i) [Li][V@]12O[V]3[V@@]2([V]1)[V]3", "cif_p1": "data_LiV3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 6.1\n_cell_length_c 6.17\n_cell_angle_alpha 120.38\n_cell_angle_beta 54.51\n_cell_angle_gamma 150.52\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiV3O4\n_chemical_formula_sum 'Li1 V3 O4'\n_cell_volume 80.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.5 0.0 1.0\n V V1 1 1.0 0.5 0.5 1.0\n V V2 1 1.0 1.0 0.0 1.0\n V V3 1 1.0 1.0 0.5 1.0\n O O4 1 0.5 0.0 0.74 1.0\n O O5 1 0.5 0.5 0.25 1.0\n O O6 1 0.5 1.0 0.26 1.0\n O O7 1 0.5 0.5 0.75 1.0\n", "composition": "LiO4V3", "crystal_llm_rep": "5.3 6.1 6.2\n120 54 150\nLi\n1.00 0.50 0.00\nV\n1.00 0.50 0.50\nV\n1.00 1.00 0.00\nV\n1.00 1.00 0.50\nO\n0.50 0.00 0.74\nO\n0.50 0.50 0.25\nO\n0.50 1.00 0.26\nO\n0.50 0.50 0.75", "composition_energy": 0.313, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08912", "zmatrix": "Sm\nTm 1 3.5\nTm 1 3.5 2 60\nTm 2 3.5 3 60 1 -71", "atoms_params": {}, "local_env": "Pm-3m\nSm (1a) [Tm]1234[Tm@]56[Tm@]72[Tm]289[Tm]%10%113[Tm@]31[Tm@]16[Tm@@]65[Tm@@]78[Tm]576[Sm]642%10[Tm]315[Tm]9%1176\nTm (3c) [Tm@@]123[Tm@]45[Sm@@]63[Tm]378[Sm@]92[Tm@@]21[Tm@@]15[Sm]5%104[Tm]467[Tm]6785[Sm]521[Tm]396[Tm]%10475", "cif_p1": "data_SmTm3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmTm3\n_chemical_formula_sum 'Sm1 Tm3'\n_cell_volume 123.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Tm Tm1 1 0.0 0.5 0.5 1.0\n Tm Tm2 1 0.5 0.0 0.5 1.0\n Tm Tm3 1 0.5 0.5 0.0 1.0\n", "composition": "SmTm3", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nSm\n0.00 0.00 0.00\nTm\n0.00 0.50 0.50\nTm\n0.50 0.00 0.50\nTm\n0.50 0.50 0.00", "composition_energy": 0.026000000000000002, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-08916", "zmatrix": "Mn\nCo 1 2.9\nO 2 1.9 1 138\nO 2 1.9 1 42 3 1\nO 2 1.9 4 81 3 83\nO 2 1.9 1 42 4 179", "atoms_params": {}, "local_env": "P2/m\nMn (1f) [O][Mn]([O])([O])([O])([O])[O]\nCo (1g) [O][Co]([O])([O])([O])([O])[O]\nO (2m) [Mn]O[Co].[Mn]\nO (2n) [Co]O[Co].[Mn]", "cif_p1": "data_MnCoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 2.89\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 70.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCoO4\n_chemical_formula_sum 'Mn1 Co1 O4'\n_cell_volume 68.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.0 1.0\n Co Co1 1 0.5 0.0 0.5 1.0\n O O2 1 0.7 0.0 0.76 1.0\n O O3 1 0.7 0.5 0.27 1.0\n O O4 1 0.3 0.5 0.73 1.0\n O O5 1 0.3 0.0 0.24 1.0\n", "composition": "CoMnO4", "crystal_llm_rep": "5.0 2.9 5.0\n90 70 90\nMn\n0.50 0.50 0.00\nCo\n0.50 0.00 0.50\nO\n0.70 0.00 0.76\nO\n0.70 0.50 0.27\nO\n0.30 0.50 0.73\nO\n0.30 0.00 0.24", "composition_energy": 0.267, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-08928", "zmatrix": "Sc\nSc 1 4.8\nSc 1 3.5 2 130\nSc 2 3.5 1 50 3 0\nAl 2 3.0 4 65 1 122\nAl 4 3.2 5 65 2 -178\nAl 3 2.9 1 56 4 51\nAl 1 2.9 2 37 4 103\nO 1 2.3 8 89 7 87\nO 5 1.9 4 32 2 -57\nO 7 1.9 1 44 3 55\nO 4 2.3 11 66 1 -78\nO 4 2.3 10 74 12 58\nO 1 2.1 3 41 9 -65\nO 8 1.9 4 32 2 57\nO 8 1.9 7 19 1 81\nO 6 1.9 7 20 4 29\nO 8 1.9 1 48 9 -65\nO 4 2.2 13 72 12 77\nO 1 2.1 12 51 15 97", "atoms_params": {}, "local_env": "Pnma\nAl (4b) [O][Al]([O])([O])([O])([O])[O]\nSc (4c) [O][Sc]([O])([O])([O])([O])[O].[O].[O]\nO (4c) [Sc][Sc]1[Al]O[Al]1\nO (8d) [Al]1O[Al]2[Sc]1[Sc][Sc]2", "cif_p1": "data_ScAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 5.26\n_cell_length_c 7.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAlO3\n_chemical_formula_sum 'Sc4 Al4 O12'\n_cell_volume 191.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc16 1 0.48 0.43 0.75 1.0\n Sc Sc17 1 0.98 0.07 0.25 1.0\n Sc Sc18 1 0.02 0.93 0.75 1.0\n Sc Sc19 1 0.52 0.57 0.25 1.0\n Al Al12 1 0.5 0.0 0.0 1.0\n Al Al13 1 0.0 0.5 0.0 1.0\n Al Al14 1 0.0 0.5 0.5 1.0\n Al Al15 1 0.5 0.0 0.5 1.0\n O O0 1 0.19 0.2 0.94 1.0\n O O1 1 0.69 0.3 0.06 1.0\n O O2 1 0.31 0.7 0.56 1.0\n O O3 1 0.81 0.8 0.44 1.0\n O O4 1 0.81 0.8 0.06 1.0\n O O5 1 0.31 0.7 0.94 1.0\n O O6 1 0.69 0.3 0.44 1.0\n O O7 1 0.19 0.2 0.56 1.0\n O O8 1 0.12 0.45 0.25 1.0\n O O9 1 0.62 0.05 0.75 1.0\n O O10 1 0.38 0.95 0.25 1.0\n O O11 1 0.88 0.55 0.75 1.0\n", "composition": "Al4O12Sc4", "crystal_llm_rep": "5.0 5.3 7.3\n90 90 90\nSc\n0.48 0.43 0.75\nSc\n0.98 0.07 0.25\nSc\n0.02 0.93 0.75\nSc\n0.52 0.57 0.25\nAl\n0.50 0.00 0.00\nAl\n0.00 0.50 0.00\nAl\n0.00 0.50 0.50\nAl\n0.50 0.00 0.50\nO\n0.19 0.20 0.94\nO\n0.69 0.30 0.06\nO\n0.31 0.70 0.56\nO\n0.81 0.80 0.44\nO\n0.81 0.80 0.06\nO\n0.31 0.70 0.94\nO\n0.69 0.30 0.44\nO\n0.19 0.20 0.56\nO\n0.12 0.45 0.25\nO\n0.62 0.05 0.75\nO\n0.38 0.95 0.25\nO\n0.88 0.55 0.75", "composition_energy": 2.8160000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08929", "zmatrix": "K\nAu 1 3.5\nO 1 2.9 2 96\nO 2 2.0 1 56 3 -32", "atoms_params": {}, "local_env": "Pmmm\nAu (1a) [O][Au]([O])([O])[O]\nK (1g) [O][K].[O][K].[O][K].[O].[O].[O].[O].[O]\nO (2s) [Au]O[Au]", "cif_p1": "data_KAuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.77\n_cell_length_c 5.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAuO2\n_chemical_formula_sum 'K1 Au1 O2'\n_cell_volume 68.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K2 1 0.0 0.5 0.5 1.0\n Au Au3 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.77 1.0\n O O1 1 0.5 0.0 0.23 1.0\n", "composition": "AuKO2", "crystal_llm_rep": "3.1 3.8 5.9\n90 90 90\nK\n0.00 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.00 0.77\nO\n0.50 0.00 0.23", "composition_energy": 0.194, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-08938", "zmatrix": "K\nRe 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", "atoms_params": {}, "local_env": "Pm-3m\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nRe (1b) [O][Re]([O])([O])([O])([O])[O]\nO (3c) [Re]O[Re]", "cif_p1": "data_KReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KReO3\n_chemical_formula_sum 'K1 Re1 O3'\n_cell_volume 61.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KO3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", "composition_energy": 0.281, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-08962", "zmatrix": "Ca\nCa 1 4.1\nTi 1 3.6 2 60\nTi 2 3.6 1 60 3 -180\nO 3 1.9 1 35 2 -95\nO 4 2.1 1 30 5 79\nO 2 2.3 6 54 5 67\nO 1 2.3 6 105 5 110\nO 3 2.1 2 30 5 -146\nO 4 1.9 2 35 6 124", "atoms_params": {}, "local_env": "R-3\nCa (2c) [O][Ca][O].[O].[O].[O].[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (6f) [Ca][Ca][Ti]O[Ti]", "cif_p1": "data_CaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.34\n_cell_length_b 5.92\n_cell_length_c 5.34\n_cell_angle_alpha 116.78\n_cell_angle_beta 60.01\n_cell_angle_gamma 116.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTiO3\n_chemical_formula_sum 'Ca2 Ti2 O6'\n_cell_volume 124.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.36 0.09 0.36 1.0\n Ca Ca1 1 0.64 0.91 0.64 1.0\n Ti Ti2 1 0.15 0.45 0.15 1.0\n Ti Ti3 1 0.85 0.55 0.85 1.0\n O O4 1 0.03 0.28 0.43 1.0\n O O5 1 0.43 0.28 0.81 1.0\n O O6 1 0.19 0.73 0.97 1.0\n O O7 1 0.81 0.27 0.03 1.0\n O O8 1 0.57 0.72 0.19 1.0\n O O9 1 0.97 0.72 0.57 1.0\n", "composition": "Ca2O6Ti2", "crystal_llm_rep": "5.3 5.9 5.3\n116 60 116\nCa\n0.36 0.09 0.36\nCa\n0.64 0.91 0.64\nTi\n0.15 0.45 0.15\nTi\n0.85 0.55 0.85\nO\n0.03 0.28 0.43\nO\n0.43 0.28 0.81\nO\n0.19 0.73 0.97\nO\n0.81 0.27 0.03\nO\n0.57 0.72 0.19\nO\n0.97 0.72 0.57", "composition_energy": 0.8700000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08970", "zmatrix": "Mn\nTl 1 4.4\nCl 1 2.5 2 55\nCl 1 2.5 3 90 2 45\nCl 1 2.5 4 90 2 45", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Tl]\nMn (1b) Cl[Mn](Cl)(Cl)(Cl)(Cl)Cl\nCl (3c) Cl[Mn].[Mn]", "cif_p1": "data_MnTlCl3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnTlCl3\n_chemical_formula_sum 'Mn1 Tl1 Cl3'\n_cell_volume 130.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Tl Tl1 1 0.0 0.0 0.0 1.0\n Cl Cl2 1 0.0 0.5 0.5 1.0\n Cl Cl3 1 0.5 0.5 0.0 1.0\n Cl Cl4 1 0.5 0.0 0.5 1.0\n", "composition": "Cl3MnTl", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nMn\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nCl\n0.00 0.50 0.50\nCl\n0.50 0.50 0.00\nCl\n0.50 0.00 0.50", "composition_energy": 1.374, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-08972", "zmatrix": "Mn\nMn 1 4.0\nS 1 2.2 2 67\nS 1 2.2 3 180 2 158\nS 2 2.2 1 29 3 -136\nS 1 2.3 4 88 5 89", "atoms_params": {}, "local_env": "Pnnm\nMn (2a) [S][Mn]([S])([S])([S])([S])[S]\nS (4g) [S]S([Mn])([Mn])[Mn]", "cif_p1": "data_MnS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 5.55\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnS2\n_chemical_formula_sum 'Mn2 S4'\n_cell_volume 84.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n S S2 1 0.7 0.13 0.5 1.0\n S S3 1 0.3 0.87 0.5 1.0\n S S4 1 0.2 0.37 0.0 1.0\n S S5 1 0.8 0.63 0.0 1.0\n", "composition": "Mn2S4", "crystal_llm_rep": "4.7 5.6 3.3\n90 90 90\nMn\n0.50 0.50 0.50\nMn\n0.00 0.00 0.00\nS\n0.70 0.13 0.50\nS\n0.30 0.87 0.50\nS\n0.20 0.37 0.00\nS\n0.80 0.63 0.00", "composition_energy": 1.122, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-08976", "zmatrix": "Pd\nPd 1 3.9\nPd 1 4.0 2 93\nF 2 2.0 1 101 3 -170\nF 2 2.0 4 89 1 172\nF 2 2.0 4 89 5 -89\nF 1 2.0 2 18 4 -37\nF 1 2.0 7 91 6 5\nF 2 2.0 6 87 7 91\nF 1 2.0 7 87 8 176\nF 1 2.0 3 13 8 -116\nF 1 2.0 10 89 11 89", "atoms_params": {}, "local_env": "P321\nPd (1a) F[Pd](F)(F)(F)(F)F\nPd (2d) F[Pd](F)(F)(F)(F)F\nF (3f) F[Pd]F.F[Pd]\nF (6g) F[Pd](F)(F)F.F[Pd]", "cif_p1": "data_PdF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 7.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdF3\n_chemical_formula_sum 'Pd3 F9'\n_cell_volume 184.24\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd9 1 0.67 0.33 0.34 1.0\n Pd Pd10 1 0.33 0.67 0.66 1.0\n Pd Pd11 1 0.0 0.0 0.0 1.0\n F F0 1 0.66 0.92 0.82 1.0\n F F1 1 0.08 0.75 0.82 1.0\n F F2 1 0.25 0.34 0.82 1.0\n F F3 1 0.61 0.61 0.5 1.0\n F F4 1 0.39 0.0 0.5 1.0\n F F5 1 0.0 0.39 0.5 1.0\n F F6 1 0.92 0.66 0.18 1.0\n F F7 1 0.34 0.25 0.18 1.0\n F F8 1 0.75 0.08 0.18 1.0\n", "composition": "F9Pd3", "crystal_llm_rep": "5.4 5.4 7.3\n90 90 120\nPd\n0.67 0.33 0.34\nPd\n0.33 0.67 0.66\nPd\n0.00 0.00 0.00\nF\n0.66 0.92 0.82\nF\n0.08 0.75 0.82\nF\n0.25 0.34 0.82\nF\n0.61 0.61 0.50\nF\n0.39 0.00 0.50\nF\n0.00 0.39 0.50\nF\n0.92 0.66 0.18\nF\n0.34 0.25 0.18\nF\n0.75 0.08 0.18", "composition_energy": 0.594, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08978", "zmatrix": "Si\nSi 1 5.1\nSi 1 3.9 2 96\nSi 2 3.9 3 49 1 -180\nPt 2 2.6 4 85 1 -85\nPt 3 2.4 1 41 4 150\nPt 2 2.4 4 41 5 138\nPt 4 2.6 3 13 7 66\nPt 3 2.6 6 70 8 58\nPt 2 2.4 4 41 5 -65\nPt 3 2.4 1 41 8 -65\nPt 1 2.6 2 13 7 -132\nPt 7 2.9 8 82 9 39\nPt 4 2.4 11 34 12 -56\nPt 1 2.4 7 34 8 56\nPt 11 2.9 14 72 5 49", "atoms_params": {}, "local_env": "Pnma\nSi (4c) [Pt]12[Pt]345[Si]6782[Pt]291[Pt]136[Pt@@]34[Pt@@]57[Pt@]89[Pt@@]213\nPt (4c) [Si]12[Pt@@]34[Pt]5672[Pt@@]21[Pt]1[Si]897[Pt]3[Pt@]38[Pt@@]45[Pt@]62[Pt@@]193\nPt (8d) [Si]1[Pt]2[Pt@@]34[Pt]5671[Pt@@]12[Si@@]27[Pt@]41[Pt@@]12[Pt]5[Pt]2[Si@@]36[Pt]12", "cif_p1": "data_SiPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.68\n_cell_length_c 7.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiPt3\n_chemical_formula_sum 'Si4 Pt12'\n_cell_volume 242.83\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.51 0.08 0.75 1.0\n Si Si1 1 0.01 0.42 0.25 1.0\n Si Si2 1 0.99 0.58 0.75 1.0\n Si Si3 1 0.49 0.92 0.25 1.0\n Pt Pt4 1 0.31 0.19 0.05 1.0\n Pt Pt5 1 0.81 0.31 0.95 1.0\n Pt Pt6 1 0.19 0.69 0.45 1.0\n Pt Pt7 1 0.69 0.81 0.55 1.0\n Pt Pt8 1 0.69 0.81 0.95 1.0\n Pt Pt9 1 0.19 0.69 0.05 1.0\n Pt Pt10 1 0.81 0.31 0.55 1.0\n Pt Pt11 1 0.31 0.19 0.45 1.0\n Pt Pt12 1 0.08 0.99 0.75 1.0\n Pt Pt13 1 0.58 0.51 0.25 1.0\n Pt Pt14 1 0.42 0.49 0.75 1.0\n Pt Pt15 1 0.92 0.01 0.25 1.0\n", "composition": "Pt12Si4", "crystal_llm_rep": "5.6 5.7 7.7\n90 90 90\nSi\n0.51 0.08 0.75\nSi\n0.01 0.42 0.25\nSi\n0.99 0.58 0.75\nSi\n0.49 0.92 0.25\nPt\n0.31 0.19 0.05\nPt\n0.81 0.31 0.95\nPt\n0.19 0.69 0.45\nPt\n0.69 0.81 0.55\nPt\n0.69 0.81 0.95\nPt\n0.19 0.69 0.05\nPt\n0.81 0.31 0.55\nPt\n0.31 0.19 0.45\nPt\n0.08 0.99 0.75\nPt\n0.58 0.51 0.25\nPt\n0.42 0.49 0.75\nPt\n0.92 0.01 0.25", "composition_energy": 1.5015145631067963, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08981", "zmatrix": "V\nV 1 2.9\nFe 1 3.1 2 95\nSe 1 2.4 2 54 3 -34\nSe 2 2.4 1 54 4 -180\nSe 1 2.7 5 86 3 113\nSe 2 2.7 4 86 5 -166", "atoms_params": {}, "local_env": "C2/m\nFe (1a) [Se][Fe]([Se])([Se])([Se])([Se])[Se]\nSe (2i) [Se][V]1([Se])[Se][V]2[V]([Se]1)[Fe][Se][Fe]2\nV (2i) [Se][V]12([Se])([Se])[Se][V][V]([Se]1)[Se]2\nSe (2i) [Se][V]1[V@@]2([V@]1([Se]2)[Fe])[Se].[Se]", "cif_p1": "data_V2FeSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 6.19\n_cell_length_c 6.82\n_cell_angle_alpha 115.55\n_cell_angle_beta 104.25\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2FeSe4\n_chemical_formula_sum 'V2 Fe1 Se4'\n_cell_volume 122.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.25 0.32 0.51 1.0\n V V1 1 0.75 0.68 0.49 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Se Se3 1 0.1 0.44 0.21 1.0\n Se Se4 1 0.9 0.56 0.79 1.0\n Se Se5 1 0.36 0.03 0.72 1.0\n Se Se6 1 0.64 0.97 0.28 1.0\n", "composition": "FeSe4V2", "crystal_llm_rep": "3.4 6.2 6.8\n115 104 90\nV\n0.25 0.32 0.51\nV\n0.75 0.68 0.49\nFe\n0.00 0.00 0.00\nSe\n0.10 0.44 0.21\nSe\n0.90 0.56 0.79\nSe\n0.36 0.03 0.72\nSe\n0.64 0.97 0.28", "composition_energy": 1.2089999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08989", "zmatrix": "Ca\nCa 1 4.1\nCa 1 6.8 2 77\nCa 3 3.7 2 21 1 135\nCa 3 3.7 1 27 4 -123\nCa 4 3.7 3 69 2 126\nSn 4 3.2 5 54 1 51\nSn 6 3.4 3 57 4 -89\nSn 1 3.3 4 38 2 87\nSn 6 3.2 3 54 8 -95\nO 5 2.3 3 38 4 101\nO 6 2.3 4 38 7 -85\nO 8 2.1 4 18 11 82\nO 7 2.1 3 18 4 -52\nO 8 2.1 6 42 13 106\nO 9 2.1 7 17 5 -4\nO 8 2.1 10 17 3 4\nO 9 2.1 4 42 2 58\nO 3 2.6 11 76 17 -75\nO 7 2.1 2 35 4 60\nO 7 2.1 1 41 16 158\nO 9 2.1 2 41 1 42\nO 7 2.1 21 88 20 89\nO 8 2.1 11 44 19 62", "atoms_params": {}, "local_env": "Cmc2_1\nCa (2a) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nO (2a) [Sn]1O[Sn][Ca]1.[Ca]\nO (4b) O1[Sn]2[Ca][Sn]1[Ca]2.[Ca]\nO (4b) [Ca][Sn]1O[Sn][Ca]1.[Ca]\nO (4b) [Ca][Sn]O[Ca].[Ca]\nCa (4b) [O][Ca][O].[O].[O].[O].[O]\nSn (4b) [O][Sn]([O])([O])[O].[O].[O]", "cif_p1": "data_Ca3Sn2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.78\n_cell_length_b 5.65\n_cell_length_c 10.36\n_cell_angle_alpha 105.82\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3Sn2O7\n_chemical_formula_sum 'Ca6 Sn4 O14'\n_cell_volume 325.55\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.7 0.76 0.0 1.0\n Ca Ca1 1 0.2 0.24 0.0 1.0\n Ca Ca2 1 0.8 0.57 0.62 1.0\n Ca Ca3 1 0.3 0.43 0.38 1.0\n Ca Ca4 1 0.8 0.96 0.38 1.0\n Ca Ca5 1 0.3 0.04 0.62 1.0\n Sn Sn6 1 0.75 0.35 0.2 1.0\n Sn Sn7 1 0.25 0.65 0.8 1.0\n Sn Sn8 1 0.25 0.85 0.2 1.0\n Sn Sn9 1 0.75 0.15 0.8 1.0\n O O10 1 0.71 0.96 0.6 1.0\n O O11 1 0.21 0.04 0.4 1.0\n O O12 1 0.21 0.64 0.6 1.0\n O O13 1 0.71 0.36 0.4 1.0\n O O14 1 0.05 0.32 0.76 1.0\n O O15 1 0.55 0.68 0.24 1.0\n O O16 1 0.55 0.44 0.76 1.0\n O O17 1 0.05 0.56 0.24 1.0\n O O18 1 0.95 0.86 0.84 1.0\n O O19 1 0.45 0.14 0.16 1.0\n O O20 1 0.79 0.35 0.0 1.0\n O O21 1 0.29 0.65 0.0 1.0\n O O22 1 0.95 0.02 0.16 1.0\n O O23 1 0.45 0.98 0.84 1.0\n", "composition": "Ca6O14Sn4", "crystal_llm_rep": "5.8 5.6 10.4\n105 90 90\nCa\n0.70 0.76 0.00\nCa\n0.20 0.24 0.00\nCa\n0.80 0.57 0.62\nCa\n0.30 0.43 0.38\nCa\n0.80 0.96 0.38\nCa\n0.30 0.04 0.62\nSn\n0.75 0.35 0.20\nSn\n0.25 0.65 0.80\nSn\n0.25 0.85 0.20\nSn\n0.75 0.15 0.80\nO\n0.71 0.96 0.60\nO\n0.21 0.04 0.40\nO\n0.21 0.64 0.60\nO\n0.71 0.36 0.40\nO\n0.05 0.32 0.76\nO\n0.55 0.68 0.24\nO\n0.55 0.44 0.76\nO\n0.05 0.56 0.24\nO\n0.95 0.86 0.84\nO\n0.45 0.14 0.16\nO\n0.79 0.35 0.00\nO\n0.29 0.65 0.00\nO\n0.95 0.02 0.16\nO\n0.45 0.98 0.84", "composition_energy": 4.535999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-08998", "zmatrix": "Nb\nTe 1 2.8\nTe 2 4.1 1 111", "atoms_params": {}, "local_env": "P-3m1\nNb (1a) [Te][Nb]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Te][Nb]1([Te])[Nb]2([Nb]1([Te]2)([Te])[Te])([Te])[Te]", "cif_p1": "data_NbTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 7.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.05\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTe2\n_chemical_formula_sum 'Nb1 Te2'\n_cell_volume 84.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.33 0.67 0.26 1.0\n Te Te2 1 0.67 0.33 0.74 1.0\n", "composition": "NbTe2", "crystal_llm_rep": "3.7 3.7 7.2\n90 90 120\nNb\n0.00 0.00 0.00\nTe\n0.33 0.67 0.26\nTe\n0.67 0.33 0.74", "composition_energy": 0.855, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09005", "zmatrix": "Fe\nFe 1 3.6\nH 1 2.5 2 53\nH 2 2.5 3 100 1 -170\nO 3 1.0 1 62 2 147\nO 4 1.0 2 62 3 147\nO 3 1.6 2 43 5 174\nO 2 2.0 1 27 3 -133", "atoms_params": {}, "local_env": "Pmn2_1\nO (2a) [H].[Fe]O[Fe].[Fe]\nH (2a) [OH]\nO (2a) [OH]\nFe (2a) [O][Fe]([O])([O])([O])([O])[O]", "cif_p1": "data_FeHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 4.48\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeHO2\n_chemical_formula_sum 'Fe2 H2 O4'\n_cell_volume 69.21\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.72 0.01 1.0\n Fe Fe1 1 0.5 0.28 0.51 1.0\n H H6 1 0.0 0.81 0.49 1.0\n H H7 1 0.5 0.19 0.99 1.0\n O O2 1 0.0 0.99 0.37 1.0\n O O3 1 0.5 0.01 0.87 1.0\n O O4 1 0.0 0.51 0.66 1.0\n O O5 1 0.5 0.49 0.16 1.0\n", "composition": "Fe2H2O4", "crystal_llm_rep": "3.1 4.5 5.0\n90 90 90\nFe\n0.00 0.72 0.01\nFe\n0.50 0.28 0.51\nH\n0.00 0.81 0.49\nH\n0.50 0.19 0.99\nO\n0.00 0.99 0.37\nO\n0.50 0.01 0.87\nO\n0.00 0.51 0.66\nO\n0.50 0.49 0.16", "composition_energy": 0.354, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09009", "zmatrix": "Sr\nSr 1 5.8\nCu 1 3.3 2 101\nCu 1 3.3 3 64 2 8\nCu 2 3.3 1 38 4 180\nCu 2 3.3 5 64 4 167\nO 3 2.1 1 56 4 -119\nO 4 1.9 3 20 1 47\nO 4 2.1 1 56 8 140\nO 5 2.1 2 56 4 74\nO 5 1.9 6 20 2 -47\nO 6 2.1 2 56 11 140", "atoms_params": {}, "local_env": "Pmmn\nSr (2a) [O][Sr][O].[O].[O].[O].[O]\nO (2b) O1[Cu]2[Sr][Cu]1[Sr]2\nO (4e) [Cu]O[Cu][Cu][Sr]\nCu (4e) [O][Cu]([O])([O])[O]", "cif_p1": "data_SrCu2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 10.83\n_cell_length_b 4.1\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCu2O3\n_chemical_formula_sum 'Sr2 Cu4 O6'\n_cell_volume 168.82\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.25 0.25 0.39 1.0\n Sr Sr1 1 0.75 0.75 0.61 1.0\n Cu Cu2 1 0.09 0.75 0.9 1.0\n Cu Cu3 1 0.41 0.75 0.9 1.0\n Cu Cu4 1 0.59 0.25 0.1 1.0\n Cu Cu5 1 0.91 0.25 0.1 1.0\n O O6 1 0.08 0.25 0.93 1.0\n O O7 1 0.25 0.75 0.73 1.0\n O O8 1 0.42 0.25 0.93 1.0\n O O9 1 0.58 0.75 0.07 1.0\n O O10 1 0.75 0.25 0.27 1.0\n O O11 1 0.92 0.75 0.07 1.0\n", "composition": "Cu4O6Sr2", "crystal_llm_rep": "10.8 4.1 3.8\n90 90 90\nSr\n0.25 0.25 0.39\nSr\n0.75 0.75 0.61\nCu\n0.09 0.75 0.90\nCu\n0.41 0.75 0.90\nCu\n0.59 0.25 0.10\nCu\n0.91 0.25 0.10\nO\n0.08 0.25 0.93\nO\n0.25 0.75 0.73\nO\n0.42 0.25 0.93\nO\n0.58 0.75 0.07\nO\n0.75 0.25 0.27\nO\n0.92 0.75 0.07", "composition_energy": 0.8500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09010", "zmatrix": "In\nIn 1 3.7\nIn 2 9.0 1 180\nIn 3 3.7 2 0 1 -90\nS 4 2.6 2 65 3 -84\nS 4 2.6 5 103 2 -53\nS 4 2.6 6 103 5 -107\nS 2 2.6 7 53 6 -69\nS 2 2.6 5 53 6 69\nS 2 2.6 5 53 7 -69", "atoms_params": {}, "local_env": "R-3c\nIn (4c) [S][In]([S])[S].[S].[S].[S]\nS (6e) [In]S([In])([In])[In]", "cif_p1": "data_In2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.1\n_cell_length_b 7.1\n_cell_length_c 7.1\n_cell_angle_alpha 55.92\n_cell_angle_beta 55.92\n_cell_angle_gamma 55.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In2S3\n_chemical_formula_sum 'In4 S6'\n_cell_volume 229.61\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In6 1 0.85 0.85 0.85 1.0\n In In7 1 0.65 0.65 0.65 1.0\n In In8 1 0.15 0.15 0.15 1.0\n In In9 1 0.35 0.35 0.35 1.0\n S S0 1 0.05 0.75 0.45 1.0\n S S1 1 0.75 0.45 0.05 1.0\n S S2 1 0.45 0.05 0.75 1.0\n S S3 1 0.95 0.25 0.55 1.0\n S S4 1 0.55 0.95 0.25 1.0\n S S5 1 0.25 0.55 0.95 1.0\n", "composition": "In4S6", "crystal_llm_rep": "7.1 7.1 7.1\n55 55 55\nIn\n0.85 0.85 0.85\nIn\n0.65 0.65 0.65\nIn\n0.15 0.15 0.15\nIn\n0.35 0.35 0.35\nS\n0.05 0.75 0.45\nS\n0.75 0.45 0.05\nS\n0.45 0.05 0.75\nS\n0.95 0.25 0.55\nS\n0.55 0.95 0.25\nS\n0.25 0.55 0.95", "composition_energy": 4.04, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09029", "zmatrix": "Si\nSi 1 3.0\nSi 1 3.0 2 60\nO 2 1.6 3 24 1 -180\nO 1 1.6 3 24 4 -180\nO 2 1.6 1 24 4 180\nO 1 1.6 5 110 6 120\nO 2 1.6 6 110 4 120\nO 2 1.6 8 109 4 120", "atoms_params": {}, "local_env": "R32\nO (3d) [Si]O[Si]\nSi (3e) [O][Si]([O])([O])[O]\nO (3e) [Si]O[Si]", "cif_p1": "data_SiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.32\n_cell_length_b 5.32\n_cell_length_c 5.32\n_cell_angle_alpha 97.58\n_cell_angle_beta 97.58\n_cell_angle_gamma 97.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiO2\n_chemical_formula_sum 'Si3 O6'\n_cell_volume 146.62\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si2 1 0.72 0.28 0.5 1.0\n Si Si7 1 0.5 0.72 0.28 1.0\n Si Si8 1 0.28 0.5 0.72 1.0\n O O0 1 0.31 0.69 0.5 1.0\n O O1 1 0.5 0.31 0.69 1.0\n O O3 1 0.69 0.5 0.31 1.0\n O O4 1 1.0 0.33 0.67 1.0\n O O5 1 0.67 1.0 0.33 1.0\n O O6 1 0.33 0.67 0.0 1.0\n", "composition": "O6Si3", "crystal_llm_rep": "5.3 5.3 5.3\n97 97 97\nSi\n0.72 0.28 0.50\nSi\n0.50 0.72 0.28\nSi\n0.28 0.50 0.72\nO\n0.31 0.69 0.50\nO\n0.50 0.31 0.69\nO\n0.69 0.50 0.31\nO\n1.00 0.33 0.67\nO\n0.67 1.00 0.33\nO\n0.33 0.67 0.00", "composition_energy": 0.7661359223300972, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09037", "zmatrix": "Ni\nNi 1 2.5", "atoms_params": {}, "local_env": "P6_3/mmc\nNi (2c) [Ni]1234[Ni]567[Ni]82[Ni]29[Ni]%10%111[Ni]1%1246[Ni]467[Ni]89[Ni]7%126[Ni]2%101[Ni]1%11[Ni]35[Ni]471", "cif_p1": "data_Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni\n_chemical_formula_sum Ni2\n_cell_volume 21.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.33 0.67 0.25 1.0\n Ni Ni1 1 0.67 0.33 0.75 1.0\n", "composition": "Ni2", "crystal_llm_rep": "2.5 2.5 4.1\n90 90 120\nNi\n0.33 0.67 0.25\nNi\n0.67 0.33 0.75", "composition_energy": 0.03, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09042", "zmatrix": "Ni\nNi 1 3.3\nAs 2 3.2 1 60\nAs 1 3.2 2 60 3 -180\nO 3 1.7 1 38 2 149\nO 4 1.7 1 38 2 149\nO 4 1.7 2 38 6 -130\nO 3 1.7 2 38 5 -130\nO 7 3.8 6 67 2 76\nO 2 2.1 1 39 3 62\nO 2 2.1 1 39 4 62", "atoms_params": {}, "local_env": "C2/m\nO (1c) [As]O[As]\nNi (2g) [O][Ni]([O])([O])([O])([O])[O]\nO (2i) [Ni]O[As].[Ni]\nAs (2i) [O][As]([O])[O].[O]\nO (4j) [Ni]O[As].[Ni]", "cif_p1": "data_Ni2As2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 5.41\n_cell_length_c 5.41\n_cell_angle_alpha 106.85\n_cell_angle_beta 96.84\n_cell_angle_gamma 96.84\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni2As2O7\n_chemical_formula_sum 'Ni2 As2 O7'\n_cell_volume 132.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni7 1 0.5 0.69 0.31 1.0\n Ni Ni8 1 0.5 0.31 0.69 1.0\n As As9 1 0.1 0.76 0.76 1.0\n As As10 1 0.9 0.24 0.24 1.0\n O O0 1 0.29 0.93 0.59 1.0\n O O1 1 0.71 0.41 0.07 1.0\n O O2 1 0.71 0.07 0.41 1.0\n O O3 1 0.29 0.59 0.93 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.23 0.41 0.41 1.0\n O O6 1 0.77 0.59 0.59 1.0\n", "composition": "As2Ni2O7", "crystal_llm_rep": "4.8 5.4 5.4\n106 96 96\nNi\n0.50 0.69 0.31\nNi\n0.50 0.31 0.69\nAs\n0.10 0.76 0.76\nAs\n0.90 0.24 0.24\nO\n0.29 0.93 0.59\nO\n0.71 0.41 0.07\nO\n0.71 0.07 0.41\nO\n0.29 0.59 0.93\nO\n0.00 0.00 0.00\nO\n0.23 0.41 0.41\nO\n0.77 0.59 0.59", "composition_energy": 1.0680000000000003, "geometry_energy": 0.9090909090909091}, {"mbid": "mb-log-gvrh-09055", "zmatrix": "Te\nTe 1 3.6\nIr 1 2.7 2 97", "atoms_params": {}, "local_env": "P-3m1\nIr (1a) [Te][Ir]([Te])([Te])([Te])([Te])[Te]\nTe (2d) [Ir][Te][Ir].[Te].[Te].[Te].[Ir]", "cif_p1": "data_Te2Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 5.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Ir\n_chemical_formula_sum 'Te2 Ir1'\n_cell_volume 76.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.67 0.33 0.25 1.0\n Te Te1 1 0.33 0.67 0.75 1.0\n Ir Ir2 1 0.0 0.0 0.0 1.0\n", "composition": "IrTe2", "crystal_llm_rep": "4.0 4.0 5.5\n90 90 120\nTe\n0.67 0.33 0.25\nTe\n0.33 0.67 0.75\nIr\n0.00 0.00 0.00", "composition_energy": 0.869, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09063", "zmatrix": "Tl\nTl 1 4.6\nCu 2 3.4 1 62\nCu 1 3.4 2 62 3 180\nO 3 1.9 2 89 1 -90\nO 4 1.9 1 89 2 90\nO 4 1.9 6 95 1 -89\nO 3 1.9 5 95 2 89", "atoms_params": {}, "local_env": "P2_1/m\nTl (2e) [O].[O].[O].[O].[Cu].[Tl]\nCu (2e) [O][Cu]([O])([O])[O]\nO (4f) [Cu]O[Cu]", "cif_p1": "data_TlCuO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.68\n_cell_length_c 5.86\n_cell_angle_alpha 118.33\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCuO2\n_chemical_formula_sum 'Tl2 Cu2 O4'\n_cell_volume 160.58\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.25 0.7 0.86 1.0\n Tl Tl1 1 0.75 0.3 0.14 1.0\n Cu Cu2 1 0.75 0.99 0.49 1.0\n Cu Cu3 1 0.25 0.01 0.51 1.0\n O O4 1 0.5 1.0 0.29 1.0\n O O5 1 0.5 0.0 0.71 1.0\n O O6 1 0.0 0.0 0.71 1.0\n O O7 1 1.0 1.0 0.29 1.0\n", "composition": "Cu2O4Tl2", "crystal_llm_rep": "5.5 5.7 5.9\n118 90 90\nTl\n0.25 0.70 0.86\nTl\n0.75 0.30 0.14\nCu\n0.75 0.99 0.49\nCu\n0.25 0.01 0.51\nO\n0.50 1.00 0.29\nO\n0.50 0.00 0.71\nO\n0.00 0.00 0.71\nO\n1.00 1.00 0.29", "composition_energy": 1.61, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-09088", "zmatrix": "Mn\nMn 1 3.2\nMn 2 3.2 1 119\nMn 3 3.2 2 90 1 54\nFe 2 3.1 1 61 3 -110\nFe 1 3.1 3 30 4 59\nO 5 2.2 1 45 2 123\nO 1 2.2 7 91 6 90\nO 2 2.2 3 45 5 55\nO 6 2.2 5 0 1 106\nO 1 2.2 6 46 8 -90\nO 6 2.2 2 45 4 -1", "atoms_params": {}, "local_env": "P2/m\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nO (1c) [Fe][Mn](O[Mn]([Fe])[Fe])[Fe]\nMn (1e) [O][Mn]([O])([O])([O])([O])[O]\nO (1h) O1[Fe]2[Mn]3[Mn]2[Mn]2[Fe]1[Mn]32\nO (2m) [Mn]1[Mn]2[Mn]1[Mn]2.[Fe]O[Fe]\nMn (2m) [O][Mn]([O])([O])([O])([O])[O]\nO (2n) [Fe]O[Mn]1[Mn]2[Mn@]31[Mn]2[Mn]3\nFe (2n) [O][Fe]([O])([O])([O])([O])[O]", "cif_p1": "data_Mn2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.19\n_cell_length_b 5.52\n_cell_length_c 7.71\n_cell_angle_alpha 90.18\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2FeO3\n_chemical_formula_sum 'Mn4 Fe2 O6'\n_cell_volume 135.44\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.33 0.66 1.0\n Mn Mn1 1 0.0 0.67 0.34 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Mn Mn3 1 0.0 0.0 0.0 1.0\n Fe Fe4 1 0.5 0.83 0.67 1.0\n Fe Fe5 1 0.5 0.17 0.33 1.0\n O O6 1 0.0 0.67 0.83 1.0\n O O7 1 0.5 0.16 0.83 1.0\n O O8 1 0.5 0.84 0.17 1.0\n O O9 1 0.5 0.5 0.5 1.0\n O O10 1 0.0 0.0 0.5 1.0\n O O11 1 0.0 0.33 0.17 1.0\n", "composition": "Fe2Mn4O6", "crystal_llm_rep": "3.2 5.5 7.7\n90 90 90\nMn\n0.00 0.33 0.66\nMn\n0.00 0.67 0.34\nMn\n0.50 0.50 0.00\nMn\n0.00 0.00 0.00\nFe\n0.50 0.83 0.67\nFe\n0.50 0.17 0.33\nO\n0.00 0.67 0.83\nO\n0.50 0.16 0.83\nO\n0.50 0.84 0.17\nO\n0.50 0.50 0.50\nO\n0.00 0.00 0.50\nO\n0.00 0.33 0.17", "composition_energy": 0.438, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09090", "zmatrix": "Si\nSi 1 2.9\nSi 2 2.9 1 60\nSi 1 4.1 2 69 3 77\nRh 3 2.5 4 35 2 59\nRh 4 2.5 1 35 3 -59\nRh 2 2.5 4 35 1 59\nRh 1 2.6 2 55 3 -66", "atoms_params": {}, "local_env": "P2_13\nSi (4a) [Si]12[Rh]3456[Rh@@]71[Si]1[Rh]89%10%11[Si]4[Rh]4%1269[Rh]6923[Si]2584[Rh]349([Si]7[Rh]1%1023[Si]%114)[Si]%126\nRh (4a) [Si]1[Rh@]23[Si]4[Rh@]56[Si]7[Rh@]81[Rh@@]19[Si@@]%108[Rh@]82[Si@]23[Rh]347%10[Si@]18[Rh@]52[Si@@]693", "cif_p1": "data_SiRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRh\n_chemical_formula_sum 'Si4 Rh4'\n_cell_volume 105.79\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.16 0.34 0.66 1.0\n Si Si1 1 0.34 0.66 0.16 1.0\n Si Si2 1 0.66 0.16 0.34 1.0\n Si Si3 1 0.84 0.84 0.84 1.0\n Rh Rh4 1 0.85 0.65 0.35 1.0\n Rh Rh5 1 0.65 0.35 0.85 1.0\n Rh Rh6 1 0.35 0.85 0.65 1.0\n Rh Rh7 1 0.15 0.15 0.15 1.0\n", "composition": "Rh4Si4", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSi\n0.16 0.34 0.66\nSi\n0.34 0.66 0.16\nSi\n0.66 0.16 0.34\nSi\n0.84 0.84 0.84\nRh\n0.85 0.65 0.35\nRh\n0.65 0.35 0.85\nRh\n0.35 0.85 0.65\nRh\n0.15 0.15 0.15", "composition_energy": 0.7535145631067963, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09099", "zmatrix": "V\nV 1 6.5\nZn 2 3.6 1 26\nZn 3 3.1 2 64 1 0\nO 3 2.1 4 40 2 58\nO 4 2.1 3 40 5 -180\nO 2 1.7 4 41 5 -167\nO 1 1.7 4 41 6 -167\nO 5 2.8 8 71 3 -111\nO 1 1.7 3 41 8 -127\nO 2 1.7 3 41 7 -127", "atoms_params": {}, "local_env": "C2/m\nO (1a) [V]O[V]\nZn (2h) [O][Zn]([O])([O])[O].[O].[O]\nV (2i) [O][V]([O])([O])[O]\nO (2i) [V]O[Zn].[Zn]\nO (4j) [V]O[Zn]", "cif_p1": "data_V2Zn2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.51\n_cell_length_c 5.51\n_cell_angle_alpha 101.14\n_cell_angle_beta 101.47\n_cell_angle_gamma 101.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2Zn2O7\n_chemical_formula_sum 'V2 Zn2 O7'\n_cell_volume 144.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V7 1 0.9 0.22 0.22 1.0\n V V8 1 0.1 0.78 0.78 1.0\n Zn Zn9 1 0.5 0.32 0.68 1.0\n Zn Zn10 1 0.5 0.68 0.32 1.0\n O O0 1 0.22 0.42 0.42 1.0\n O O1 1 0.78 0.58 0.58 1.0\n O O2 1 0.29 0.95 0.62 1.0\n O O3 1 0.71 0.38 0.05 1.0\n O O4 1 0.0 0.0 0.0 1.0\n O O5 1 0.71 0.05 0.38 1.0\n O O6 1 0.29 0.62 0.95 1.0\n", "composition": "O7V2Zn2", "crystal_llm_rep": "5.1 5.5 5.5\n101 101 101\nV\n0.90 0.22 0.22\nV\n0.10 0.78 0.78\nZn\n0.50 0.32 0.68\nZn\n0.50 0.68 0.32\nO\n0.22 0.42 0.42\nO\n0.78 0.58 0.58\nO\n0.29 0.95 0.62\nO\n0.71 0.38 0.05\nO\n0.00 0.00 0.00\nO\n0.71 0.05 0.38\nO\n0.29 0.62 0.95", "composition_energy": 0.7000000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09103", "zmatrix": "Mn\nMn 1 2.6\nNi 1 2.7 2 119\nNi 1 2.7 2 61 3 -60\nGe 3 2.4 4 48 1 90\nGe 4 2.4 3 48 1 90", "atoms_params": {}, "local_env": "P6_3/mmc\nMn (2a) [Mn]1234[Mn]56789[Ni]%10%111[Ge@]12[Ni@]23[Ge@]37[Ni@]74[Ge@]8%10[Ni]486[Mn]6%10%12%139[Ni]53([Ge@]2%12[Ni@]1%10[Ge@@]%1146)[Ge@]78%13\nGe (2c) [Ni]12[Mn@]34[Mn@]56[Ni]783[Mn@]32[Ni]29%10[Mn@]%111[Ni]145[Mn@]2%11[Ni@@]6([Mn@@]739)[Ge@@]8%101\nNi (2d) [Mn]1[Ge@@]23[Mn]4[Ge@]56[Mn]781[Ni]1935[Ge@@]37[Mn@@]46[Ge@]49[Mn@@]52[Ge@@]81[Mn@@]345", "cif_p1": "data_MnNiGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 5.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNiGe\n_chemical_formula_sum 'Mn2 Ni2 Ge2'\n_cell_volume 76.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.5 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n Ni Ni2 1 0.33 0.67 0.75 1.0\n Ni Ni3 1 0.67 0.33 0.25 1.0\n Ge Ge4 1 0.67 0.33 0.75 1.0\n Ge Ge5 1 0.33 0.67 0.25 1.0\n", "composition": "Ge2Mn2Ni2", "crystal_llm_rep": "4.1 4.1 5.3\n90 90 119\nMn\n0.00 0.00 0.50\nMn\n0.00 0.00 0.00\nNi\n0.33 0.67 0.75\nNi\n0.67 0.33 0.25\nGe\n0.67 0.33 0.75\nGe\n0.33 0.67 0.25", "composition_energy": 0.8140000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09107", "zmatrix": "Cd\nCd 1 3.5\nAg 2 3.3 1 59\nAg 2 3.3 3 63 1 179\nO 2 2.3 3 56 4 -66\nO 3 2.1 1 43 5 99\nO 4 2.3 2 47 5 -169\nO 3 2.3 2 47 1 56", "atoms_params": {}, "local_env": "Pmma\nAg (2a) [O][Ag]([O])([O])[O].[O].[O]\nO (2b) O1[Ag]2[Cd][Ag]1[Cd]2.[Cd].[Cd]\nO (2e) [Cd]1[Ag][Cd][Ag]1.[Ag]O[Ag]\nCd (2f) [O][Cd]([O])([O])([O])([O])[O]", "cif_p1": "data_CdAgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 4.54\n_cell_length_c 6.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAgO2\n_chemical_formula_sum 'Cd2 Ag2 O4'\n_cell_volume 108.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.51 0.5 0.75 1.0\n Cd Cd1 1 0.49 0.5 0.25 1.0\n Ag Ag2 1 0.0 0.0 0.5 1.0\n Ag Ag3 1 0.0 0.0 0.0 1.0\n O O4 1 0.63 0.0 0.25 1.0\n O O5 1 0.37 0.0 0.75 1.0\n O O6 1 0.0 0.5 0.0 1.0\n O O7 1 0.0 0.5 0.5 1.0\n", "composition": "Ag2Cd2O4", "crystal_llm_rep": "3.5 4.5 6.9\n90 90 90\nCd\n0.51 0.50 0.75\nCd\n0.49 0.50 0.25\nAg\n0.00 0.00 0.50\nAg\n0.00 0.00 0.00\nO\n0.63 0.00 0.25\nO\n0.37 0.00 0.75\nO\n0.00 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7680000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09121", "zmatrix": "Ti\nV 1 3.6\nO 2 1.9 1 25\nO 1 2.0 3 90 2 90\nO 1 2.0 3 90 4 -180\nO 1 2.0 3 81 4 90", "atoms_params": {}, "local_env": "Cmmm\nV (1a) [O][V]([O])([O])([O])([O])[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nO (2g) [Ti]O[V].[Ti]\nO (2j) [V]O[V].[Ti]", "cif_p1": "data_TiVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.32\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiVO4\n_chemical_formula_sum 'Ti1 V1 O4'\n_cell_volume 63.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.3 0.3 1.0\n O O3 1 0.5 0.8 0.2 1.0\n O O4 1 0.5 0.2 0.8 1.0\n O O5 1 0.0 0.7 0.7 1.0\n", "composition": "O4TiV", "crystal_llm_rep": "3.0 4.6 4.6\n90 90 90\nTi\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nO\n0.00 0.30 0.30\nO\n0.50 0.80 0.20\nO\n0.50 0.20 0.80\nO\n0.00 0.70 0.70", "composition_energy": 0.273, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-09134", "zmatrix": "Ce\nCe 1 8.0\nSi 2 3.9 1 28\nSi 1 3.9 3 50 2 0\nO 3 1.6 2 105 4 165\nO 4 1.6 3 75 2 60\nO 4 1.6 1 16 6 0\nO 3 1.6 5 100 6 34\nO 3 1.6 8 115 5 -123\nO 4 1.6 7 115 6 123\nO 4 1.6 10 100 6 123\nO 3 1.6 2 16 9 0", "atoms_params": {}, "local_env": "I4_1/amd\nCe (2a) [O][Ce]([O])([O])([O])([O])[O].[O].[O]\nSi (2b) [O][Si]([O])([O])[O]\nO (8h) [O][Si]", "cif_p1": "data_CeSiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 5.89\n_cell_angle_alpha 106.48\n_cell_angle_beta 106.48\n_cell_angle_gamma 115.63\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeSiO4\n_chemical_formula_sum 'Ce2 Si2 O8'\n_cell_volume 156.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce10 1 0.12 0.88 0.25 1.0\n Ce Ce11 1 0.88 0.12 0.75 1.0\n Si Si8 1 0.62 0.38 0.25 1.0\n Si Si9 1 0.38 0.62 0.75 1.0\n O O0 1 0.79 0.37 0.07 1.0\n O O1 1 0.72 0.79 0.93 1.0\n O O2 1 0.37 0.79 0.57 1.0\n O O3 1 0.79 0.72 0.43 1.0\n O O4 1 0.28 0.21 0.07 1.0\n O O5 1 0.21 0.63 0.93 1.0\n O O6 1 0.21 0.28 0.57 1.0\n O O7 1 0.63 0.21 0.43 1.0\n", "composition": "Ce2O8Si2", "crystal_llm_rep": "5.9 5.9 5.9\n106 106 115\nCe\n0.12 0.88 0.25\nCe\n0.88 0.12 0.75\nSi\n0.62 0.38 0.25\nSi\n0.38 0.62 0.75\nO\n0.79 0.37 0.07\nO\n0.72 0.79 0.93\nO\n0.37 0.79 0.57\nO\n0.79 0.72 0.43\nO\n0.28 0.21 0.07\nO\n0.21 0.63 0.93\nO\n0.21 0.28 0.57\nO\n0.63 0.21 0.43", "composition_energy": 0.7767572815533983, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09136", "zmatrix": "Rb\nPb 1 4.2\nF 2 2.4 1 55\nF 2 2.4 1 55 3 120\nF 2 2.4 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nRb (1a) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Rb]\nPb (1b) F[Pb](F)(F)F.[F].[F]\nF (3c) F[Pb].[Pb]", "cif_p1": "data_RbPbF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPbF3\n_chemical_formula_sum 'Rb1 Pb1 F3'\n_cell_volume 114.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb3 1 0.0 0.0 0.0 1.0\n Pb Pb4 1 0.5 0.5 0.5 1.0\n F F0 1 0.0 0.5 0.5 1.0\n F F1 1 0.5 0.0 0.5 1.0\n F F2 1 0.5 0.5 0.0 1.0\n", "composition": "F3PbRb", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nRb\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nF\n0.00 0.50 0.50\nF\n0.50 0.00 0.50\nF\n0.50 0.50 0.00", "composition_energy": 0.8530000000000002, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09137", "zmatrix": "Cs\nLa 1 5.7\nNb 1 4.5 2 141\nNb 2 3.6 1 51 3 0\nO 4 1.8 1 39 2 180\nO 3 2.0 1 74 5 -134\nO 3 2.0 6 87 1 75\nO 4 2.0 2 48 5 68\nO 4 2.0 2 48 8 -137\nO 3 1.8 6 102 7 -102\nO 4 2.3 8 78 9 -78", "atoms_params": {}, "local_env": "P4/mmm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nCs (1b) [O][Cs].[O].[O].[O].[O].[O].[O].[O]\nO (1c) [La]1O[Nb]234O[La]O[Nb]5(O1)(O4)O[La](O2)(O3)O5.[La]\nO (2h) O=[Nb]\nNb (2h) [O][Nb]([O])([O])([O])([O])[O]\nO (4i) O1[La]2O[Nb]31O[La]1O[Nb](O2)(O3)O1", "cif_p1": "data_CsLaNb2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 11.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLaNb2O7\n_chemical_formula_sum 'Cs1 La1 Nb2 O7'\n_cell_volume 179.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs9 1 0.0 0.0 0.5 1.0\n La La4 1 0.0 0.0 1.0 1.0\n Nb Nb7 1 0.5 0.5 0.2 1.0\n Nb Nb10 1 0.5 0.5 0.8 1.0\n O O0 1 0.5 0.5 0.64 1.0\n O O1 1 0.0 0.5 0.16 1.0\n O O2 1 0.5 0.0 0.16 1.0\n O O3 1 0.0 0.5 0.84 1.0\n O O5 1 0.5 0.0 0.84 1.0\n O O6 1 0.5 0.5 0.36 1.0\n O O8 1 0.5 0.5 1.0 1.0\n", "composition": "CsLaNb2O7", "crystal_llm_rep": "4.0 4.0 11.5\n90 90 90\nCs\n0.00 0.00 0.50\nLa\n0.00 0.00 1.00\nNb\n0.50 0.50 0.20\nNb\n0.50 0.50 0.80\nO\n0.50 0.50 0.64\nO\n0.00 0.50 0.16\nO\n0.50 0.00 0.16\nO\n0.00 0.50 0.84\nO\n0.50 0.00 0.84\nO\n0.50 0.50 0.36\nO\n0.50 0.50 1.00", "composition_energy": 0.6000000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09143", "zmatrix": "V\nP 1 3.5\nP 2 2.9 1 82\nO 2 1.5 3 106 1 -121\nO 3 1.6 2 124 4 58\nO 3 1.5 5 112 2 102\nO 3 1.5 6 112 5 -128\nO 2 1.6 3 25 5 -37\nO 2 1.5 1 10 4 15\nO 2 1.6 8 104 9 119", "atoms_params": {}, "local_env": "C2\nV (1a) [O][V]([O])([O])([O])([O])[O]\nO (1b) [P]O[P]\nP (2c) [O]P(=O)([O])[O]\nO (2c) [P]O[V]\nO (2c) [P]O[V]\nO (2c) [P]O[V]", "cif_p1": "data_VP2O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.15\n_cell_length_b 5.15\n_cell_length_c 4.56\n_cell_angle_alpha 82.81\n_cell_angle_beta 97.19\n_cell_angle_gamma 79.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VP2O7\n_chemical_formula_sum 'V1 P2 O7'\n_cell_volume 116.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.12 0.12 0.0 1.0\n P P1 1 0.67 0.26 0.42 1.0\n P P2 1 0.26 0.67 0.58 1.0\n O O3 1 0.81 0.08 0.71 1.0\n O O4 1 0.32 0.86 0.8 1.0\n O O5 1 0.15 0.44 0.73 1.0\n O O6 1 0.08 0.81 0.29 1.0\n O O7 1 0.55 0.55 0.5 1.0\n O O8 1 0.44 0.15 0.27 1.0\n O O9 1 0.86 0.32 0.2 1.0\n", "composition": "O7P2V", "crystal_llm_rep": "5.1 5.1 4.6\n82 97 79\nV\n0.12 0.12 0.00\nP\n0.67 0.26 0.42\nP\n0.26 0.67 0.58\nO\n0.81 0.08 0.71\nO\n0.32 0.86 0.80\nO\n0.15 0.44 0.73\nO\n0.08 0.81 0.29\nO\n0.55 0.55 0.50\nO\n0.44 0.15 0.27\nO\n0.86 0.32 0.20", "composition_energy": 1.0460000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09152", "zmatrix": "Fe\nFe 1 4.2\nFe 2 4.5 1 80\nFe 3 5.6 2 79 1 120\nFe 2 2.8 3 65 1 -80\nFe 2 2.8 5 61 4 14\nFe 2 2.9 5 60 3 -42\nFe 6 2.9 3 38 2 138\nFe 8 2.3 6 66 3 55\nFe 7 2.3 2 66 3 55\nSi 5 2.3 9 53 4 -16\nSi 2 2.3 6 53 8 -25\nSi 10 2.4 7 60 2 62\nSi 5 2.3 7 53 1 16\nSi 9 2.4 7 35 5 -87\nSi 8 2.4 9 60 6 -62", "atoms_params": {}, "local_env": "P6_3/mcm\nFe (4d) [Fe]12345[Si@]67[Fe]892[Si]2%105[Fe]5%11%121[Si]1%134[Fe]436[Fe]367[Fe]7%14%155[Si]5%11([Fe]92%15[Si@@]86%14)[Fe@@]1([Si]%12437)[Fe@]%10%135\nSi (6g) [Si]123[Fe]456[Fe]7892[Fe]2%10%111[Fe]1%1234[Fe]34%135[Fe]5%1467[Fe]678%11[Si]82[Fe]%1013([Si]9%12456)[Fe]%13%1478\nFe (6g) [Si][Fe]1234[Si]5[Fe@]67[Si@@]84[Fe@]49[Si]1[Fe@]14[Fe]42([Si@@]31[Fe@]564)[Fe@@]789", "cif_p1": "data_Fe5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.69\n_cell_length_b 6.69\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe5Si3\n_chemical_formula_sum 'Fe10 Si6'\n_cell_volume 181.77\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe6 1 0.0 0.76 0.75 1.0\n Fe Fe7 1 0.0 0.24 0.25 1.0\n Fe Fe8 1 0.76 0.76 0.25 1.0\n Fe Fe9 1 0.76 0.0 0.75 1.0\n Fe Fe10 1 0.24 0.24 0.75 1.0\n Fe Fe11 1 0.24 0.0 0.25 1.0\n Fe Fe12 1 0.33 0.67 0.5 1.0\n Fe Fe13 1 0.67 0.33 0.0 1.0\n Fe Fe14 1 0.67 0.33 0.5 1.0\n Fe Fe15 1 0.33 0.67 0.0 1.0\n Si Si0 1 0.4 0.0 0.75 1.0\n Si Si1 1 0.4 0.4 0.25 1.0\n Si Si2 1 0.0 0.6 0.25 1.0\n Si Si3 1 0.0 0.4 0.75 1.0\n Si Si4 1 0.6 0.6 0.75 1.0\n Si Si5 1 0.6 0.0 0.25 1.0\n", "composition": "Fe10Si6", "crystal_llm_rep": "6.7 6.7 4.7\n90 90 120\nFe\n0.00 0.76 0.75\nFe\n0.00 0.24 0.25\nFe\n0.76 0.76 0.25\nFe\n0.76 0.00 0.75\nFe\n0.24 0.24 0.75\nFe\n0.24 0.00 0.25\nFe\n0.33 0.67 0.50\nFe\n0.67 0.33 0.00\nFe\n0.67 0.33 0.50\nFe\n0.33 0.67 0.00\nSi\n0.40 0.00 0.75\nSi\n0.40 0.40 0.25\nSi\n0.00 0.60 0.25\nSi\n0.00 0.40 0.75\nSi\n0.60 0.60 0.75\nSi\n0.60 0.00 0.25", "composition_energy": 0.9422718446601942, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09156", "zmatrix": "Nd\nPt 1 3.0\nPt 2 3.0 1 60\nPt 2 3.0 1 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nNd (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Nd]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt@@]123[Pt@]45[Nd]673[Nd]382[Pt@@]21[Pt@]14[Nd]49%105[Nd]5%1121[Pt]123[Pt]368[Pt]674[Pt]9513[Pt]%10%1126", "cif_p1": "data_NdPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NdPt3\n_chemical_formula_sum 'Nd1 Pt3'\n_cell_volume 74.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.0 1.0\n Pt Pt2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.5 0.5 1.0\n", "composition": "NdPt3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNd\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50\nPt\n0.00 0.50 0.50", "composition_energy": 0.25, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09168", "zmatrix": "Cu\nCu 1 4.1\nCu 2 3.7 1 90\nCu 1 3.7 3 48 2 180\nSe 1 3.3 4 56 2 -42\nSe 4 3.3 3 52 5 179\nSe 3 3.3 2 56 6 12\nSe 6 4.1 7 84 3 -131\nO 4 2.6 7 60 6 -84\nO 6 1.7 4 26 3 -18\nO 7 1.7 2 82 1 101\nO 6 3.4 3 66 10 -167\nO 3 1.9 12 45 6 -102\nO 7 1.7 11 100 6 10\nO 6 1.7 10 100 12 85\nO 1 2.6 9 40 7 89\nO 5 1.8 4 36 1 -19\nO 6 1.8 9 49 15 86\nO 7 1.8 3 36 2 19\nO 8 1.8 14 49 6 -63", "atoms_params": {}, "local_env": "Pnma\nCu (4b) [O][Cu]([O])([O])[O].[O].[O]\nO (4c) [Cu]O[Se].[Cu]\nSe (4c) [O][Se][O].[O]\nO (8d) [Cu]O[Se]", "cif_p1": "data_CuSeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.48\n_cell_length_b 6.15\n_cell_length_c 7.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSeO3\n_chemical_formula_sum 'Cu4 Se4 O12'\n_cell_volume 246.17\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu12 1 0.5 0.0 0.0 1.0\n Cu Cu13 1 0.0 0.5 0.0 1.0\n Cu Cu14 1 0.0 0.5 0.5 1.0\n Cu Cu15 1 0.5 0.0 0.5 1.0\n Se Se16 1 0.01 0.05 0.25 1.0\n Se Se17 1 0.51 0.45 0.75 1.0\n Se Se18 1 0.49 0.55 0.25 1.0\n Se Se19 1 0.99 0.95 0.75 1.0\n O O0 1 0.92 0.21 0.43 1.0\n O O1 1 0.42 0.29 0.57 1.0\n O O2 1 0.58 0.71 0.07 1.0\n O O3 1 0.08 0.79 0.93 1.0\n O O4 1 0.08 0.79 0.57 1.0\n O O5 1 0.58 0.71 0.43 1.0\n O O6 1 0.42 0.29 0.93 1.0\n O O7 1 0.92 0.21 0.07 1.0\n O O8 1 0.33 0.07 0.25 1.0\n O O9 1 0.83 0.43 0.75 1.0\n O O10 1 0.17 0.57 0.25 1.0\n O O11 1 0.67 0.93 0.75 1.0\n", "composition": "Cu4O12Se4", "crystal_llm_rep": "5.5 6.2 7.3\n90 90 90\nCu\n0.50 0.00 0.00\nCu\n0.00 0.50 0.00\nCu\n0.00 0.50 0.50\nCu\n0.50 0.00 0.50\nSe\n0.01 0.05 0.25\nSe\n0.51 0.45 0.75\nSe\n0.49 0.55 0.25\nSe\n0.99 0.95 0.75\nO\n0.92 0.21 0.43\nO\n0.42 0.29 0.57\nO\n0.58 0.71 0.07\nO\n0.08 0.79 0.93\nO\n0.08 0.79 0.57\nO\n0.58 0.71 0.43\nO\n0.42 0.29 0.93\nO\n0.92 0.21 0.07\nO\n0.33 0.07 0.25\nO\n0.83 0.43 0.75\nO\n0.17 0.57 0.25\nO\n0.67 0.93 0.75", "composition_energy": 1.9040000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09171", "zmatrix": "La\nLa 1 3.7\nLa 1 3.7 2 60\nAl 1 3.7 2 60 3 -71\nC 1 2.6 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [La@@]123[La@]45[La@@]63[La]378[La@]92[La@]21[La@@]14[La]4%105[La]567[Al]6784[La]421[La]396[La]%10574\nC (1b) [La]C1([La])[La][La][La][La]1\nLa (3c) [C][La][C]", "cif_p1": "data_La3AlC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 5.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La3AlC\n_chemical_formula_sum 'La3 Al1 C1'\n_cell_volume 141.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.5 0.5 0.0 1.0\n La La1 1 0.5 0.0 0.5 1.0\n La La2 1 0.0 0.5 0.5 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n C C4 1 0.5 0.5 0.5 1.0\n", "composition": "CAlLa3", "crystal_llm_rep": "5.2 5.2 5.2\n90 90 90\nLa\n0.50 0.50 0.00\nLa\n0.50 0.00 0.50\nLa\n0.00 0.50 0.50\nAl\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", "composition_energy": 0.661, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09179", "zmatrix": "Li\nLi 1 2.8\nNi 1 2.9 2 91\nNi 3 2.9 2 46 1 179\nNi 4 2.9 3 60 2 55\nO 4 1.9 3 42 5 129\nO 3 1.9 5 44 6 96\nO 5 1.9 4 44 7 95\nO 3 1.9 1 47 7 88\nO 5 1.9 3 44 4 54\nO 4 1.9 2 48 8 -89", "atoms_params": {}, "local_env": "C2/m\nNi (1d) [O][Ni]([O])([O])([O])([O])[O]\nLi (2g) [Li][O].[O].[O].[O].[O].[O]\nNi (2h) [O][Ni]([O])([O])([O])([O])[O]\nO (2i) [Ni]O[Ni].[Li][Ni].[Li]\nO (4j) [Ni]O[Ni].[Li][Li].[Ni]", "cif_p1": "data_Li2(NiO2)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 4.97\n_cell_length_c 4.97\n_cell_angle_alpha 59.97\n_cell_angle_beta 70.87\n_cell_angle_gamma 80.56\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2(NiO2)3\n_chemical_formula_sum 'Li2 Ni3 O6'\n_cell_volume 103.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.66 0.67 1.0\n Li Li1 1 0.0 0.34 0.33 1.0\n Ni Ni2 1 0.5 0.33 0.84 1.0\n Ni Ni3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.5 0.67 0.16 1.0\n O O5 1 0.7 0.0 0.76 1.0\n O O6 1 0.72 0.64 0.45 1.0\n O O7 1 0.72 0.36 0.09 1.0\n O O8 1 0.28 0.64 0.91 1.0\n O O9 1 0.28 0.36 0.55 1.0\n O O10 1 0.3 0.0 0.24 1.0\n", "composition": "Li2Ni3O6", "crystal_llm_rep": "5.1 5.0 5.0\n59 70 80\nLi\n0.00 0.66 0.67\nLi\n0.00 0.34 0.33\nNi\n0.50 0.33 0.84\nNi\n0.50 0.00 0.50\nNi\n0.50 0.67 0.16\nO\n0.70 0.00 0.76\nO\n0.72 0.64 0.45\nO\n0.72 0.36 0.09\nO\n0.28 0.64 0.91\nO\n0.28 0.36 0.55\nO\n0.30 0.00 0.24", "composition_energy": 0.455, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09184", "zmatrix": "Zn\nZn 1 3.7\nGe 1 3.0 2 180\nGe 2 3.0 1 180 3 -90\nO 1 2.0 2 67 3 -111\nO 1 2.0 5 106 2 -56\nO 1 2.0 6 106 5 -113\nO 2 2.0 7 55 6 -68\nO 2 2.0 5 55 6 68\nO 2 2.0 5 55 7 -68", "atoms_params": {}, "local_env": "R-3\nGe (2c) [O][Ge]([O])([O])[O].[O].[O]\nZn (2c) [O][Zn]([O])[O].[O].[O].[O]\nO (6f) [Ge]O[Ge].[Zn].[Zn]", "cif_p1": "data_ZnGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.52\n_cell_length_b 5.52\n_cell_length_c 5.52\n_cell_angle_alpha 54.34\n_cell_angle_beta 54.34\n_cell_angle_gamma 54.34\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnGeO3\n_chemical_formula_sum 'Zn2 Ge2 O6'\n_cell_volume 103.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn6 1 0.37 0.37 0.37 1.0\n Zn Zn7 1 0.63 0.63 0.63 1.0\n Ge Ge8 1 0.16 0.16 0.16 1.0\n Ge Ge9 1 0.84 0.84 0.84 1.0\n O O0 1 0.05 0.79 0.44 1.0\n O O1 1 0.79 0.44 0.05 1.0\n O O2 1 0.44 0.05 0.79 1.0\n O O3 1 0.95 0.21 0.56 1.0\n O O4 1 0.56 0.95 0.21 1.0\n O O5 1 0.21 0.56 0.95 1.0\n", "composition": "Ge2O6Zn2", "crystal_llm_rep": "5.5 5.5 5.5\n54 54 54\nZn\n0.37 0.37 0.37\nZn\n0.63 0.63 0.63\nGe\n0.16 0.16 0.16\nGe\n0.84 0.84 0.84\nO\n0.05 0.79 0.44\nO\n0.79 0.44 0.05\nO\n0.44 0.05 0.79\nO\n0.95 0.21 0.56\nO\n0.56 0.95 0.21\nO\n0.21 0.56 0.95", "composition_energy": 1.3660000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09189", "zmatrix": "Al\nAl 1 6.3\nIn 1 3.6 2 137\nIn 1 3.6 2 27 3 132\nO 1 1.9 4 58 3 64\nO 2 1.9 4 58 5 -180\nO 1 1.9 4 32 5 180\nO 1 1.9 3 32 5 -64\nO 2 1.9 4 32 6 180\nO 2 1.9 6 90 9 -180", "atoms_params": {}, "local_env": "P6_3/mmc\nIn (2a) [O][In]([O])[O].[O].[O].[O]\nO (2b) [Al]O[Al].[Al]\nAl (2d) [O][Al]([O])([O])([O])[O]\nO (4f) [Al]O[In].[In][In]", "cif_p1": "data_AlInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 12.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlInO3\n_chemical_formula_sum 'Al2 In2 O6'\n_cell_volume 112.28\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.33 0.33 0.25 1.0\n Al Al1 1 0.67 0.67 0.75 1.0\n In In2 1 0.0 1.0 0.0 1.0\n In In3 1 1.0 0.0 0.5 1.0\n O O4 1 1.0 0.0 0.25 1.0\n O O5 1 1.0 0.0 0.75 1.0\n O O6 1 0.33 0.33 0.41 1.0\n O O7 1 0.33 0.33 0.09 1.0\n O O8 1 0.67 0.67 0.59 1.0\n O O9 1 0.67 0.67 0.91 1.0\n", "composition": "Al2In2O6", "crystal_llm_rep": "3.3 3.3 12.0\n90 89 60\nAl\n0.33 0.33 0.25\nAl\n0.67 0.67 0.75\nIn\n0.00 1.00 0.00\nIn\n1.00 0.00 0.50\nO\n1.00 0.00 0.25\nO\n1.00 0.00 0.75\nO\n0.33 0.33 0.41\nO\n0.33 0.33 0.09\nO\n0.67 0.67 0.59\nO\n0.67 0.67 0.91", "composition_energy": 2.5680000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09197", "zmatrix": "Ba\nNd 1 5.4\nNd 2 3.7 1 103\nCo 2 3.1 1 38 3 65\nO 4 2.3 3 0 2 -51\nO 2 2.4 3 41 5 180\nO 3 2.5 6 73 5 133\nO 4 2.3 2 52 5 107\nO 4 1.9 2 53 8 126", "atoms_params": {}, "local_env": "Immm\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]\nCo (1c) [O][Co]([O])([O])([O])([O])[O]\nO (1d) O1[Co]2[Nd][Co]1[Nd]2\nNd (2j) [O][Nd]([O])([O])([O])([O])[O].[O]\nO (4l) [Ba][Co]12(O[Nd]O[Ba]1)[Nd][Nd]2", "cif_p1": "data_BaNd2CoO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 6.02\n_cell_length_c 7.01\n_cell_angle_alpha 115.43\n_cell_angle_beta 105.61\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNd2CoO5\n_chemical_formula_sum 'Ba1 Nd2 Co1 O5'\n_cell_volume 137.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.0 0.0 1.0 1.0\n Nd Nd7 1 0.8 0.3 0.59 1.0\n Nd Nd8 1 0.2 0.7 0.41 1.0\n Co Co5 1 0.5 0.5 1.0 1.0\n O O0 1 0.35 0.6 0.71 1.0\n O O1 1 0.65 0.4 0.29 1.0\n O O2 1 0.65 0.89 0.29 1.0\n O O3 1 0.35 0.11 0.71 1.0\n O O4 1 1.0 0.5 1.0 1.0\n", "composition": "BaCoNd2O5", "crystal_llm_rep": "3.8 6.0 7.0\n115 105 90\nBa\n0.00 0.00 1.00\nNd\n0.80 0.30 0.59\nNd\n0.20 0.70 0.41\nCo\n0.50 0.50 1.00\nO\n0.35 0.60 0.71\nO\n0.65 0.40 0.29\nO\n0.65 0.89 0.29\nO\n0.35 0.11 0.71\nO\n1.00 0.50 1.00", "composition_energy": 0.6980000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09202", "zmatrix": "Ba\nBa 1 6.3\nNi 2 3.5 1 30\nNi 1 3.5 3 58 2 0\nS 3 2.3 4 42 1 -90\nS 3 2.3 4 42 5 180\nS 3 2.3 1 58 5 133\nS 4 2.3 2 58 5 133", "atoms_params": {}, "local_env": "P4/nmm\nS (2b) [Ni]S([Ni])([Ni])[Ni]\nS (2c) [Ni]S([Ba])([Ba])([Ba])([Ba])[Ba]\nBa (2c) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S]\nNi (2c) [S][Ni]([S])([S])([S])[S]", "cif_p1": "data_BaNiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 8.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNiS2\n_chemical_formula_sum 'Ba2 Ni2 S4'\n_cell_volume 175.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.75 0.75 0.2 1.0\n Ba Ba7 1 0.25 0.25 0.8 1.0\n Ni Ni4 1 0.25 0.25 0.41 1.0\n Ni Ni5 1 0.75 0.75 0.59 1.0\n S S0 1 0.25 0.75 0.5 1.0\n S S1 1 0.75 0.25 0.5 1.0\n S S2 1 0.25 0.25 0.16 1.0\n S S3 1 0.75 0.75 0.84 1.0\n", "composition": "Ba2Ni2S4", "crystal_llm_rep": "4.4 4.4 9.0\n90 90 90\nBa\n0.75 0.75 0.20\nBa\n0.25 0.25 0.80\nNi\n0.25 0.25 0.41\nNi\n0.75 0.75 0.59\nS\n0.25 0.75 0.50\nS\n0.75 0.25 0.50\nS\n0.25 0.25 0.16\nS\n0.75 0.75 0.84", "composition_energy": 1.854, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09205", "zmatrix": "Li\nLi 1 3.0\nTi 1 2.9 2 61\nV 1 3.0 3 61 2 112\nO 3 2.0 4 44 1 126\nO 1 2.1 3 45 4 -55\nO 3 2.0 2 44 6 180\nO 2 2.2 7 95 6 -180", "atoms_params": {}, "local_env": "I-4m2\nV (1a) [O][V]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li][Ti][V][Ti].[Li]O[Li]\nO (2f) [Li]O[Ti].[Li][V].[Li].[V]", "cif_p1": "data_Li2TiVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 5.22\n_cell_angle_alpha 133.32\n_cell_angle_beta 133.32\n_cell_angle_gamma 68.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2TiVO4\n_chemical_formula_sum 'Li2 Ti1 V1 O4'\n_cell_volume 74.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Ti Ti2 1 0.75 0.25 0.5 1.0\n V V3 1 0.0 0.0 0.0 1.0\n O O4 1 0.52 0.02 0.5 1.0\n O O5 1 0.25 0.25 0.0 1.0\n O O6 1 0.98 0.48 0.5 1.0\n O O7 1 0.75 0.75 0.0 1.0\n", "composition": "Li2O4TiV", "crystal_llm_rep": "5.2 5.2 5.2\n133 133 68\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nTi\n0.75 0.25 0.50\nV\n0.00 0.00 0.00\nO\n0.52 0.02 0.50\nO\n0.25 0.25 0.00\nO\n0.98 0.48 0.50\nO\n0.75 0.75 0.00", "composition_energy": 0.323, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-09207", "zmatrix": "Ta\nTa 1 7.7\nTa 2 3.0 1 48\nTa 1 3.0 3 69 2 0\nTa 3 2.9 2 111 1 -54\nTa 4 2.9 1 111 2 54\nTa 2 2.9 6 35 3 -180\nTa 1 2.9 5 35 4 180\nTa 4 3.2 6 63 5 -27\nTa 9 2.5 3 66 5 77\nSi 10 2.7 2 54 3 75\nSi 9 2.7 1 54 4 -75\nSi 9 2.7 10 62 4 -60\nSi 10 2.7 9 62 3 60\nSi 2 2.7 11 96 3 -105\nSi 15 2.5 2 61 3 30", "atoms_params": {}, "local_env": "I4/mcm\nSi (2a) [Si]1234[Ta]567[Ta]89%101[Ta]1%11%122[Ta]235[Ta]35%137[Si]7481[Ta]1%1225[Ta]2%10%11[Ta]693[Si]%13712\nTa (2b) [Ta]12345[Si]6789[Ta]%10%112[Ta]2%121[Si]1%13%144[Ta]4%1536[Si]36%112[Ta]29%10[Ta]9%108[Ta@]87[Ta]751[Si]1%15%108[Ta]4629[Ta]%1471[Ta@@]%12%133\nSi (4h) [Ta@@]123[Ta@@]45[Ta]6781[Ta]19%102[Ta]2%113[Ta]3%125[Ta]5%1346[Ta]471([Si]89235)[Ta@]%10%11[Ta@@]%12%134\nTa (8k) [Si]1[Ta]2345[Ta]6781[Si@@]15[Ta]597[Si]7%104[Ta]485[Si]6[Ta@@]74[Si]2[Si]3[Ta@@]19%10", "cif_p1": "data_Ta5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 7.53\n_cell_length_c 7.53\n_cell_angle_alpha 83.43\n_cell_angle_beta 70.23\n_cell_angle_gamma 70.23\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta5Si3\n_chemical_formula_sum 'Ta10 Si6'\n_cell_volume 256.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.72 0.86 0.71 1.0\n Ta Ta1 1 0.28 0.14 0.29 1.0\n Ta Ta2 1 0.78 0.29 0.14 1.0\n Ta Ta3 1 0.22 0.71 0.86 1.0\n Ta Ta4 1 0.58 0.71 0.14 1.0\n Ta Ta5 1 0.42 0.29 0.86 1.0\n Ta Ta6 1 0.08 0.14 0.71 1.0\n Ta Ta7 1 0.92 0.86 0.29 1.0\n Ta Ta8 1 0.75 0.5 0.5 1.0\n Ta Ta9 1 0.25 0.5 0.5 1.0\n Si Si10 1 0.17 0.5 0.17 1.0\n Si Si11 1 0.83 0.5 0.83 1.0\n Si Si12 1 0.33 0.83 0.5 1.0\n Si Si13 1 0.67 0.17 0.5 1.0\n Si Si14 1 0.25 0.0 0.0 1.0\n Si Si15 1 0.75 0.0 0.0 1.0\n", "composition": "Si6Ta10", "crystal_llm_rep": "5.1 7.5 7.5\n83 70 70\nTa\n0.72 0.86 0.71\nTa\n0.28 0.14 0.29\nTa\n0.78 0.29 0.14\nTa\n0.22 0.71 0.86\nTa\n0.58 0.71 0.14\nTa\n0.42 0.29 0.86\nTa\n0.08 0.14 0.71\nTa\n0.92 0.86 0.29\nTa\n0.75 0.50 0.50\nTa\n0.25 0.50 0.50\nSi\n0.17 0.50 0.17\nSi\n0.83 0.50 0.83\nSi\n0.33 0.83 0.50\nSi\n0.67 0.17 0.50\nSi\n0.25 0.00 0.00\nSi\n0.75 0.00 0.00", "composition_energy": 1.6222718446601943, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09208", "zmatrix": "Ba\nTa 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (3c) [Ta]O[Ta]", "cif_p1": "data_BaTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTaO3\n_chemical_formula_sum 'Ba1 Ta1 O3'\n_cell_volume 70.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", "composition": "BaO3Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", "composition_energy": 0.625, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09209", "zmatrix": "Ag\nAg 1 2.9\nAg 2 2.9 1 60\nPt 1 2.9 2 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nPt (1a) [Ag@]123[Ag@]45[Ag@@]63[Ag]378[Ag@]92[Ag@]21[Ag@]14[Ag]4%105[Ag]567[Pt]6784[Ag]421[Ag]396[Ag]%10574\nAg (3c) [Ag@@]123[Ag@@]45[Pt]671[Ag]189[Pt@]%105[Ag@@]54[Ag]4%112[Pt]2%123[Ag]361[Ag]7842[Pt]15%11[Ag@@]%123[Ag@]9%101", "cif_p1": "data_Ag3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag3Pt\n_chemical_formula_sum 'Ag3 Pt1'\n_cell_volume 69.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.5 0.5 1.0\n Ag Ag1 1 0.5 0.5 0.0 1.0\n Ag Ag2 1 0.5 0.0 0.5 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", "composition": "Ag3Pt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.00 0.50 0.50\nAg\n0.50 0.50 0.00\nAg\n0.50 0.00 0.50\nPt\n0.00 0.00 0.00", "composition_energy": 0.188, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09214", "zmatrix": "La\nNi 1 3.3\nNi 2 2.9 1 63\nAs 3 2.4 2 52 1 -82\nAs 2 2.4 3 52 1 -98", "atoms_params": {}, "local_env": "I4/mmm\nLa (1a) [Ni]1[As]2[Ni][As]3[Ni][As]4[Ni][As]1[As]1[Ni][As]2[Ni][As]3[Ni][As]4[Ni]1.[La]\nNi (2d) [Ni]12[As]3[Ni]4[La]2[Ni]2563[As]1[Ni]1[As]5[Ni]([As]42)[La]61.[La].[La]\nAs (2e) [Ni]1[La]234[La]561[As]2[La]126[La@]64[Ni]3[As]([Ni]51)[Ni]26", "cif_p1": "data_La(NiAs)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 5.84\n_cell_angle_alpha 110.79\n_cell_angle_beta 110.79\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La(NiAs)2\n_chemical_formula_sum 'La1 Ni2 As2'\n_cell_volume 87.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.75 0.25 0.5 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n As As2 1 0.63 0.63 0.27 1.0\n As As3 1 0.37 0.37 0.73 1.0\n", "composition": "As2LaNi2", "crystal_llm_rep": "4.1 4.1 5.8\n110 110 89\nLa\n0.00 0.00 0.00\nNi\n0.75 0.25 0.50\nNi\n0.25 0.75 0.50\nAs\n0.63 0.63 0.27\nAs\n0.37 0.37 0.73", "composition_energy": 0.665, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09218", "zmatrix": "Ca\nGa 1 3.3\nGa 2 2.5 1 68", "atoms_params": {}, "local_env": "P6/mmm\nCa (1a) [Ga]1=[Ga][Ga]=[Ga]([Ga]=[Ga]1)[Ca][Ga]1=[Ga][Ga]=[Ga][Ga]=[Ga]1\nGa (2d) [Ca][Ga]([Ga]1[Ga]2[Ca][Ga]1[Ca]2)[Ca].[Ca].[Ca]", "cif_p1": "data_CaGa2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGa2\n_chemical_formula_sum 'Ca1 Ga2'\n_cell_volume 70.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.33 0.67 0.5 1.0\n Ga Ga2 1 0.67 0.33 0.5 1.0\n", "composition": "CaGa2", "crystal_llm_rep": "4.3 4.3 4.4\n90 90 120\nCa\n0.00 0.00 0.00\nGa\n0.33 0.67 0.50\nGa\n0.67 0.33 0.50", "composition_energy": 1.068, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09228", "zmatrix": "Sr\nV 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 4 -120", "atoms_params": {}, "local_env": "Pm-3m\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nV (1b) [O][V]([O])([O])([O])([O])[O]\nO (3c) [V]O[V]", "cif_p1": "data_SrVO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrVO3\n_chemical_formula_sum 'Sr1 V1 O3'\n_cell_volume 59.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.5 0.5 0.5 1.0\n V V3 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.5 0.0 1.0\n O O1 1 0.0 0.0 0.5 1.0\n O O2 1 0.5 0.0 0.0 1.0\n", "composition": "O3SrV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSr\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.50\nO\n0.50 0.00 0.00", "composition_energy": 0.431, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09229", "zmatrix": "Pr\nPr 1 3.8", "atoms_params": {}, "local_env": "Cmcm\nPr (2c) [Pr@@]123[Pr@]45[Pr]673[Pr@@]31[Pr@]18[Pr]9%102[Pr@@]24[Pr]4%115[Pr]5%126%10[Pr]631[Pr]74%12[Pr@@]%116[Pr]8925", "cif_p1": "data_Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.73\n_cell_length_c 6.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr\n_chemical_formula_sum Pr2\n_cell_volume 73.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.15 0.31 0.25 1.0\n Pr Pr1 1 0.85 0.69 0.75 1.0\n", "composition": "Pr2", "crystal_llm_rep": "3.7 3.7 6.1\n90 90 119\nPr\n0.15 0.31 0.25\nPr\n0.85 0.69 0.75", "composition_energy": 0.02, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09234", "zmatrix": "K\nK 1 7.7\nK 2 5.8 1 157\nK 2 3.3 1 44 3 0\nK 4 3.6 1 40 2 93\nK 2 3.9 4 100 3 -68\nK 2 3.6 3 40 4 -93\nK 4 3.9 2 100 1 68\nK 2 3.5 4 67 5 -43\nK 5 3.4 4 59 6 -33\nK 4 3.5 2 67 7 43\nK 7 3.4 2 59 8 33\nB 1 3.0 8 25 4 -11\nB 2 3.0 6 53 9 5\nB 3 3.0 6 25 2 11\nB 4 3.0 8 53 11 -5\nN 13 1.4 9 51 1 67\nN 14 1.4 10 51 9 0\nN 15 1.4 11 51 3 -67\nN 16 1.4 12 51 11 0\nN 13 1.4 17 180 5 34\nN 14 1.4 18 180 6 34\nN 15 1.4 19 180 7 -34\nN 16 1.4 20 180 8 -34", "atoms_params": {}, "local_env": "P2_1/c\nN (4e) B#N\nN (4e) B#N\nK (4e) [K]N([K])[K].[K][B]N([K])[K].[B][N][K].[K][N][K]\nK (4e) [K]N([K])[K].[K][B][N]([K])([K])[K].[B][N][K].[N][B][K]\nK (4e) [K]N([K])[K].[K][N][K].[N][K].[N]\nB (4e) [N][B][N]", "cif_p1": "data_K3BN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.5\n_cell_length_b 8.82\n_cell_length_c 9.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 111.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K3BN2\n_chemical_formula_sum 'K12 B4 N8'\n_cell_volume 485.05\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.25 0.96 0.99 1.0\n K K1 1 0.75 0.46 0.51 1.0\n K K2 1 0.75 0.04 0.01 1.0\n K K3 1 0.25 0.54 0.49 1.0\n K K4 1 0.24 0.53 0.88 1.0\n K K5 1 0.76 0.03 0.62 1.0\n K K6 1 0.76 0.47 0.12 1.0\n K K7 1 0.24 0.97 0.38 1.0\n K K8 1 0.74 0.7 0.81 1.0\n K K9 1 0.26 0.2 0.69 1.0\n K K10 1 0.26 0.3 0.19 1.0\n K K11 1 0.74 0.8 0.31 1.0\n B B12 1 0.21 0.82 0.68 1.0\n B B13 1 0.79 0.32 0.82 1.0\n B B14 1 0.79 0.18 0.32 1.0\n B B15 1 0.21 0.68 0.18 1.0\n N N16 1 0.4 0.91 0.72 1.0\n N N17 1 0.6 0.41 0.78 1.0\n N N18 1 0.6 0.09 0.28 1.0\n N N19 1 0.4 0.59 0.22 1.0\n N N20 1 0.02 0.74 0.63 1.0\n N N21 1 0.98 0.24 0.87 1.0\n N N22 1 0.98 0.26 0.37 1.0\n N N23 1 0.02 0.76 0.13 1.0\n", "composition": "B4K12N8", "crystal_llm_rep": "6.5 8.8 9.1\n90 111 90\nK\n0.25 0.96 0.99\nK\n0.75 0.46 0.51\nK\n0.75 0.04 0.01\nK\n0.25 0.54 0.49\nK\n0.24 0.53 0.88\nK\n0.76 0.03 0.62\nK\n0.76 0.47 0.12\nK\n0.24 0.97 0.38\nK\n0.74 0.70 0.81\nK\n0.26 0.20 0.69\nK\n0.26 0.30 0.19\nK\n0.74 0.80 0.31\nB\n0.21 0.82 0.68\nB\n0.79 0.32 0.82\nB\n0.79 0.18 0.32\nB\n0.21 0.68 0.18\nN\n0.40 0.91 0.72\nN\n0.60 0.41 0.78\nN\n0.60 0.09 0.28\nN\n0.40 0.59 0.22\nN\n0.02 0.74 0.63\nN\n0.98 0.24 0.87\nN\n0.98 0.26 0.37\nN\n0.02 0.76 0.13", "composition_energy": 1.6919999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09235", "zmatrix": "Zn\nZn 1 3.9\nPd 1 2.8 2 45\nPd 1 2.8 3 60 2 55\nPd 1 2.8 4 60 3 -71\nPd 2 2.8 4 60 1 -55\nPd 2 2.8 6 60 3 -55\nPd 2 2.8 7 60 6 71", "atoms_params": {}, "local_env": "P6_3/mmc\nZn (2d) [Pd]1234[Pd]567[Pd]891[Zn]1%1045[Pd]45%11[Pd@@]%122[Pd@@]34[Pd@]27[Pd@]36[Pd@]48[Pd@]9%12[Pd]154[Pd]%10%1123\nPd (6h) [Zn@@]123[Pd@]45[Pd@@]61[Pd@@]17[Pd@@]85[Pd]59%10[Pd]%1134[Pd]34%125[Pd]5%132[Zn]613[Pd]%12%13([Zn]9%1145)[Zn@]78%10", "cif_p1": "data_ZnPd3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.58\n_cell_length_b 5.58\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPd3\n_chemical_formula_sum 'Zn2 Pd6'\n_cell_volume 121.26\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.33 0.67 0.75 1.0\n Zn Zn1 1 0.67 0.33 0.25 1.0\n Pd Pd2 1 0.17 0.34 0.25 1.0\n Pd Pd3 1 0.66 0.83 0.25 1.0\n Pd Pd4 1 0.17 0.83 0.25 1.0\n Pd Pd5 1 0.83 0.66 0.75 1.0\n Pd Pd6 1 0.34 0.17 0.75 1.0\n Pd Pd7 1 0.83 0.17 0.75 1.0\n", "composition": "Pd6Zn2", "crystal_llm_rep": "5.6 5.6 4.5\n90 90 119\nZn\n0.33 0.67 0.75\nZn\n0.67 0.33 0.25\nPd\n0.17 0.34 0.25\nPd\n0.66 0.83 0.25\nPd\n0.17 0.83 0.25\nPd\n0.83 0.66 0.75\nPd\n0.34 0.17 0.75\nPd\n0.83 0.17 0.75", "composition_energy": 0.5359999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09238", "zmatrix": "Ca\nCa 1 6.3\nCa 1 4.5 2 53\nCa 2 4.5 3 81 1 -180\nZr 1 4.0 3 69 2 -117\nZr 1 3.8 3 56 5 -89\nZr 1 3.8 3 56 2 53\nZr 2 3.8 1 37 5 -51\nS 8 2.6 2 53 3 83\nS 7 2.6 8 20 3 4\nS 2 2.9 4 40 9 142\nS 6 2.6 3 49 7 105\nS 7 2.6 3 49 12 -66\nS 2 2.9 4 40 3 -2\nS 6 2.6 5 20 3 -4\nS 2 3.0 9 73 11 -62\nS 3 2.8 13 76 12 79\nS 7 2.6 2 39 13 -98\nS 3 2.8 9 49 14 99\nS 8 2.6 2 49 9 130", "atoms_params": {}, "local_env": "Pnma\nZr (4b) [S][Zr]([S])([S])([S])([S])[S]\nS (4c) [Ca]S([Zr])([Zr])[Ca]\nCa (4c) [S][Ca][S].[S].[S].[S].[S].[S].[S]\nS (8d) [Ca][Zr]S([Zr])([Ca])[Ca]", "cif_p1": "data_CaZrS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.59\n_cell_length_b 7.08\n_cell_length_c 9.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZrS3\n_chemical_formula_sum 'Ca4 Zr4 S12'\n_cell_volume 450.8\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca12 1 0.03 0.09 0.25 1.0\n Ca Ca13 1 0.53 0.41 0.75 1.0\n Ca Ca14 1 0.47 0.59 0.25 1.0\n Ca Ca15 1 0.97 0.91 0.75 1.0\n Zr Zr16 1 0.5 0.0 0.0 1.0\n Zr Zr17 1 0.0 0.5 0.0 1.0\n Zr Zr18 1 0.0 0.5 0.5 1.0\n Zr Zr19 1 0.5 0.0 0.5 1.0\n S S0 1 0.82 0.19 0.56 1.0\n S S1 1 0.32 0.31 0.44 1.0\n S S2 1 0.68 0.69 0.94 1.0\n S S3 1 0.18 0.81 0.06 1.0\n S S4 1 0.18 0.81 0.44 1.0\n S S5 1 0.68 0.69 0.56 1.0\n S S6 1 0.32 0.31 0.06 1.0\n S S7 1 0.82 0.19 0.94 1.0\n S S8 1 0.63 0.97 0.25 1.0\n S S9 1 0.13 0.53 0.75 1.0\n S S10 1 0.87 0.47 0.25 1.0\n S S11 1 0.37 0.03 0.75 1.0\n", "composition": "Ca4S12Zr4", "crystal_llm_rep": "6.6 7.1 9.7\n90 90 90\nCa\n0.03 0.09 0.25\nCa\n0.53 0.41 0.75\nCa\n0.47 0.59 0.25\nCa\n0.97 0.91 0.75\nZr\n0.50 0.00 0.00\nZr\n0.00 0.50 0.00\nZr\n0.00 0.50 0.50\nZr\n0.50 0.00 0.50\nS\n0.82 0.19 0.56\nS\n0.32 0.31 0.44\nS\n0.68 0.69 0.94\nS\n0.18 0.81 0.06\nS\n0.18 0.81 0.44\nS\n0.68 0.69 0.56\nS\n0.32 0.31 0.06\nS\n0.82 0.19 0.94\nS\n0.63 0.97 0.25\nS\n0.13 0.53 0.75\nS\n0.87 0.47 0.25\nS\n0.37 0.03 0.75", "composition_energy": 4.516, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09254", "zmatrix": "Ba\nBa 1 7.6\nY 1 3.8 2 0\nCu 3 3.2 1 58 2 0\nCu 3 3.2 2 58 4 0\nCu 2 3.5 5 74 3 -180\nO 6 2.0 2 56 5 122\nO 4 1.9 3 48 1 -72\nO 5 1.9 3 48 8 -73\nO 4 2.0 3 47 8 142\nO 5 2.0 3 47 9 -142\nO 4 2.3 1 53 8 127\nO 6 1.9 5 0 7 0", "atoms_params": {}, "local_env": "Pmmm\nCu (1a) [O][Cu]([O])([O])[O]\nO (1e) [Cu]O[Cu]\nY (1h) [O][Y]([O])([O])([O])([O])[O].[O].[O]\nO (2q) [Cu]O[Cu]\nCu (2q) [O][Cu]([O])([O])([O])[O]\nO (2r) O1[Cu]2[Y]3[Cu]1[Y]23\nO (2s) O1[Cu]2[Y]3[Cu]1[Y]23\nBa (2t) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O]", "cif_p1": "data_Ba2YCu3O7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.93\n_cell_length_c 11.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2YCu3O7\n_chemical_formula_sum 'Ba2 Y1 Cu3 O7'\n_cell_volume 178.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba11 1 0.5 0.5 0.82 1.0\n Ba Ba12 1 0.5 0.5 0.18 1.0\n Y Y10 1 0.5 0.5 0.5 1.0\n Cu Cu7 1 0.0 0.0 0.65 1.0\n Cu Cu8 1 0.0 0.0 0.35 1.0\n Cu Cu9 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.5 0.0 1.0\n O O1 1 0.5 0.0 0.62 1.0\n O O2 1 0.5 0.0 0.38 1.0\n O O3 1 0.0 0.5 0.62 1.0\n O O4 1 0.0 0.5 0.38 1.0\n O O5 1 0.0 0.0 0.84 1.0\n O O6 1 0.0 0.0 0.16 1.0\n", "composition": "Ba2Cu3O7Y", "crystal_llm_rep": "3.8 3.9 11.8\n90 90 90\nBa\n0.50 0.50 0.82\nBa\n0.50 0.50 0.18\nY\n0.50 0.50 0.50\nCu\n0.00 0.00 0.65\nCu\n0.00 0.00 0.35\nCu\n0.00 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.62\nO\n0.50 0.00 0.38\nO\n0.00 0.50 0.62\nO\n0.00 0.50 0.38\nO\n0.00 0.00 0.84\nO\n0.00 0.00 0.16", "composition_energy": 1.2350000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09256", "zmatrix": "Hf\nGa 1 2.9\nGa 2 2.6 1 133\nGa 1 2.9 2 63 3 -56\nGa 4 2.6 3 48 2 180\nGa 2 2.9 4 59 1 -75\nNi 2 2.5 3 58 4 45", "atoms_params": {}, "local_env": "P4/mmm\nHf (1a) [Ga][Ga]([Ga]1[Ga]2[Ga]3[Hf]4561[Ga]2[Ga]3[Ga]6[Ga]([Ga]4)[Ga]5)[Ga]\nNi (1b) [Ga][Ga][Ni]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Hf@]23[Ga][Hf@@]41[Ga][Hf@@]15[Ga]4[Ga]4[Ga]3[Hf@]([Ga]2)([Ga]1)[Ga]54\nGa (4i) [Ga]12[Ga]3[Hf]452[Ni]263[Ga]5[Ga]4[Ga]3[Hf]4[Ga]1[Ni]134[Ga]2[Ga]61", "cif_p1": "data_HfGa5Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGa5Ni\n_chemical_formula_sum 'Hf1 Ga5 Ni1'\n_cell_volume 115.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.3 1.0\n Ga Ga2 1 0.0 0.5 0.7 1.0\n Ga Ga3 1 0.5 0.0 0.3 1.0\n Ga Ga4 1 0.5 0.0 0.7 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Ni Ni6 1 0.0 0.0 0.5 1.0\n", "composition": "Ga5HfNi", "crystal_llm_rep": "4.2 4.2 6.5\n90 90 90\nHf\n0.00 0.00 0.00\nGa\n0.00 0.50 0.30\nGa\n0.00 0.50 0.70\nGa\n0.50 0.00 0.30\nGa\n0.50 0.00 0.70\nGa\n0.50 0.50 0.00\nNi\n0.00 0.00 0.50", "composition_energy": 2.162, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09262", "zmatrix": "Nb\nS 1 14.9\nS 1 5.1 2 0", "atoms_params": {}, "local_env": "R-3m\nNb (1a) [S][Nb]([S])([S])([S])([S])[S]\nS (2c) [S][Nb]12([S])[S]3[Nb]1([Nb]23([S])[S])([S])[S]", "cif_p1": "data_NbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.95\n_cell_length_b 6.95\n_cell_length_c 6.95\n_cell_angle_alpha 28.14\n_cell_angle_beta 28.14\n_cell_angle_gamma 28.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb1 S2'\n_cell_volume 66.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.0 0.0 0.0 1.0\n S S0 1 0.74 0.74 0.74 1.0\n S S1 1 0.26 0.26 0.26 1.0\n", "composition": "NbS2", "crystal_llm_rep": "7.0 7.0 7.0\n28 28 28\nNb\n0.00 0.00 0.00\nS\n0.74 0.74 0.74\nS\n0.26 0.26 0.26", "composition_energy": 0.607, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-09266", "zmatrix": "Ce\nZn 1 3.1", "atoms_params": {}, "local_env": "Pm-3m\nCe (1a) [Zn]12[Ce@]34[Zn]5[Ce@@]61[Zn@@]17[Ce@]85[Zn@@]53[Ce]39%101[Zn@@]14[Ce@@]42[Zn@@]63[Ce@@]27[Zn@@]94[Ce@@]51[Zn@]8%102\nZn (1b) [Zn@@]123[Ce]4567[Ce]89%101[Ce]1%11%122[Ce]2%1334[Zn@@]35[Ce]45%14%15[Zn@]68[Ce]68%14([Zn]79124)[Zn@@]%10%11[Ce]126[Zn@@]%12%13[Ce]351[Zn@]%1582", "cif_p1": "data_CeZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeZn\n_chemical_formula_sum 'Ce1 Zn1'\n_cell_volume 47.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce1 1 0.0 0.0 0.0 1.0\n Zn Zn0 1 0.5 0.5 0.5 1.0\n", "composition": "CeZn", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCe\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50", "composition_energy": 0.137, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09269", "zmatrix": "Ag\nAg 1 3.2\nN 1 3.6 2 122\nN 3 3.4 1 70 2 2\nO 2 2.8 4 59 1 -112\nO 4 1.3 1 35 3 -113\nO 3 1.3 4 75 6 -101\nO 3 1.2 7 117 1 -48", "atoms_params": {}, "local_env": "C2\nO (2c) [N]=O\nAg (2c) [N][Ag][O].[O].[O].[O].[O]\nO (2c) [N][O]\nN (2c) [O][N][O]", "cif_p1": "data_AgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 7.08\n_cell_angle_alpha 99.91\n_cell_angle_beta 102.69\n_cell_angle_gamma 113.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgNO2\n_chemical_formula_sum 'Ag2 N2 O4'\n_cell_volume 129.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.75 0.44 0.71 1.0\n Ag Ag1 1 0.73 0.04 0.29 1.0\n N N2 1 0.38 0.99 0.74 1.0\n N N3 1 0.25 0.63 0.26 1.0\n O O4 1 0.97 0.6 0.16 1.0\n O O5 1 0.25 0.42 0.34 1.0\n O O6 1 0.07 0.9 0.66 1.0\n O O7 1 0.45 0.82 0.84 1.0\n", "composition": "Ag2N2O4", "crystal_llm_rep": "4.6 4.6 7.1\n99 102 113\nAg\n0.75 0.44 0.71\nAg\n0.73 0.04 0.29\nN\n0.38 0.99 0.74\nN\n0.25 0.63 0.26\nO\n0.97 0.60 0.16\nO\n0.25 0.42 0.34\nO\n0.07 0.90 0.66\nO\n0.45 0.82 0.84", "composition_energy": 0.45, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09274", "zmatrix": "Dy\nB 1 3.0\nB 2 1.7 1 132\nB 2 1.7 3 90 1 67\nB 3 1.7 4 45 2 -180\nB 2 1.7 4 60 3 55\nB 3 1.7 5 60 2 55", "atoms_params": {}, "local_env": "Pm-3m\nB (6f) [B][B]12B3B1[B]B23\nDy (1a)", "cif_p1": "data_DyB6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyB6\n_chemical_formula_sum 'Dy1 B6'\n_cell_volume 68.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.0 0.0 0.0 1.0\n B B1 1 0.2 0.5 0.5 1.0\n B B2 1 0.5 0.8 0.5 1.0\n B B3 1 0.5 0.2 0.5 1.0\n B B4 1 0.8 0.5 0.5 1.0\n B B5 1 0.5 0.5 0.2 1.0\n B B6 1 0.5 0.5 0.8 1.0\n", "composition": "B6Dy", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nDy\n0.00 0.00 0.00\nB\n0.20 0.50 0.50\nB\n0.50 0.80 0.50\nB\n0.50 0.20 0.50\nB\n0.80 0.50 0.50\nB\n0.50 0.50 0.20\nB\n0.50 0.50 0.80", "composition_energy": 1.0869999999999997, "geometry_energy": 0.8571428571428571}, {"mbid": "mb-log-gvrh-09279", "zmatrix": "Nb\nS 1 2.5\nS 2 3.8 1 109", "atoms_params": {}, "local_env": "C2/m\nNb (1a) [S][Nb]([S])([S])([S])([S])[S]\nS (2i) [S][Nb]12([S])[S]3[Nb]1([Nb]23([S])[S])([S])[S]", "cif_p1": "data_NbS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.38\n_cell_length_b 3.37\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.89\n_cell_angle_gamma 119.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbS2\n_chemical_formula_sum 'Nb1 S2'\n_cell_volume 62.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n S S1 1 0.33 0.67 0.25 1.0\n S S2 1 0.67 0.33 0.75 1.0\n", "composition": "NbS2", "crystal_llm_rep": "3.4 3.4 6.3\n90 89 119\nNb\n0.00 0.00 0.00\nS\n0.33 0.67 0.25\nS\n0.67 0.33 0.75", "composition_energy": 0.607, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09287", "zmatrix": "Ga\nNi 1 2.5", "atoms_params": {}, "local_env": "Pm-3m\nGa (1a) [Ga]12[Ni]3456[Ni@]71[Ni]189%10[Ga]5[Ni]5%1161[Ga]4[Ni]1423[Ga]2[Ni@@]37[Ga]8[Ni@]%103[Ga]9[Ni]%1142[Ga]51\nNi (1b) [Ni]1[Ga]2[Ni]3[Ga]4[Ni@@]52[Ga]1[Ni@]12[Ga]5[Ni]5[Ga]1[Ni@@]16[Ga]3[Ni@]4([Ga]21)[Ga]56", "cif_p1": "data_GaNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.91\n_cell_length_b 2.91\n_cell_length_c 2.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaNi\n_chemical_formula_sum 'Ga1 Ni1'\n_cell_volume 24.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.0 0.0 0.0 1.0\n Ni Ni0 1 0.5 0.5 0.5 1.0\n", "composition": "GaNi", "crystal_llm_rep": "2.9 2.9 2.9\n90 90 90\nGa\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50", "composition_energy": 0.43, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09291", "zmatrix": "Tl\nNi 1 3.7\nNi 2 2.7 1 69\nS 3 2.2 2 53 1 -109\nS 2 2.2 3 53 1 -71", "atoms_params": {}, "local_env": "I4/mmm\nTl (1a) [S].[S].[S].[S].[S].[S].[S].[S].[Tl].[Tl].[Tl].[Tl].[Tl]\nNi (2d) [Ni]1[S@]2[Ni]3[Ni]4562[S@@]1[Ni]4[S@@]6[Ni][S@@]35\nS (2e) [Ni]12[Ni]3S42[Ni]1[Ni]34", "cif_p1": "data_Tl(NiS)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.89\n_cell_angle_alpha 105.99\n_cell_angle_beta 105.99\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(NiS)2\n_chemical_formula_sum 'Tl1 Ni2 S2'\n_cell_volume 91.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.25 0.75 0.5 1.0\n Ni Ni2 1 0.75 0.25 0.5 1.0\n S S3 1 0.34 0.34 0.69 1.0\n S S4 1 0.66 0.66 0.31 1.0\n", "composition": "Ni2S2Tl", "crystal_llm_rep": "3.8 3.8 6.9\n105 105 89\nTl\n0.00 0.00 0.00\nNi\n0.25 0.75 0.50\nNi\n0.75 0.25 0.50\nS\n0.34 0.34 0.69\nS\n0.66 0.66 0.31", "composition_energy": 1.258, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09293", "zmatrix": "Li\nLi 1 6.2\nMn 2 3.6 1 35\nMn 1 3.6 2 35 3 180\nF 3 2.1 1 26 4 -112\nF 4 2.1 5 54 1 -119\nF 1 2.0 4 31 5 113\nF 2 2.0 3 31 6 -57\nF 3 2.1 7 54 5 -155\nF 4 2.1 2 26 8 146", "atoms_params": {}, "local_env": "R-3\nMn (2c) F[Mn](F)(F)(F)(F)F\nLi (2c) [Li]F.[F].[F].[F].[F].[F]\nF (6f) [Li][Mn][Mn].[Li]F", "cif_p1": "data_LiMnF3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.66\n_cell_length_c 5.37\n_cell_angle_alpha 118.31\n_cell_angle_beta 60.0\n_cell_angle_gamma 118.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnF3\n_chemical_formula_sum 'Li2 Mn2 F6'\n_cell_volume 118.32\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.14 0.43 0.14 1.0\n Li Li1 1 0.86 0.57 0.86 1.0\n Mn Mn2 1 0.65 0.94 0.65 1.0\n Mn Mn3 1 0.35 0.06 0.35 1.0\n F F4 1 0.24 0.75 0.56 1.0\n F F5 1 0.05 0.25 0.76 1.0\n F F6 1 0.44 0.25 0.05 1.0\n F F7 1 0.56 0.75 0.95 1.0\n F F8 1 0.95 0.75 0.24 1.0\n F F9 1 0.76 0.25 0.44 1.0\n", "composition": "F6Li2Mn2", "crystal_llm_rep": "5.4 5.7 5.4\n118 59 118\nLi\n0.14 0.43 0.14\nLi\n0.86 0.57 0.86\nMn\n0.65 0.94 0.65\nMn\n0.35 0.06 0.35\nF\n0.24 0.75 0.56\nF\n0.05 0.25 0.76\nF\n0.44 0.25 0.05\nF\n0.56 0.75 0.95\nF\n0.95 0.75 0.24\nF\n0.76 0.25 0.44", "composition_energy": 0.37599999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09296", "zmatrix": "Cu\nCu 1 4.7\nMo 1 3.5 2 47\nMo 2 3.5 1 47 3 180\nO 2 3.5 4 69 3 82\nO 2 1.9 3 29 5 -4\nO 3 1.8 1 21 6 165\nO 4 1.8 2 21 6 -110\nO 2 2.6 8 87 6 -101\nO 1 2.6 5 27 6 -111\nO 1 1.9 4 29 7 58\nO 9 2.8 11 61 7 -61", "atoms_params": {}, "local_env": "P-1\nO (2i) [Cu]O[Mo]\nO (2i) [Cu]O[Mo](O[Mo])[O]\nO (2i) [Cu]O[Mo].[Cu]\nO (2i) [Mo]O[Mo]\nCu (2i) [O][Cu]([O])([O])[O].[O].[O]\nMo (2i) [O][Mo]([O])([O])([O])([O])[O]", "cif_p1": "data_CuMoO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 4.95\n_cell_length_c 6.04\n_cell_angle_alpha 86.97\n_cell_angle_beta 79.77\n_cell_angle_gamma 85.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuMoO4\n_chemical_formula_sum 'Cu2 Mo2 O8'\n_cell_volume 141.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.49 0.75 0.16 1.0\n Cu Cu1 1 0.51 0.25 0.84 1.0\n Mo Mo2 1 0.97 0.26 0.33 1.0\n Mo Mo3 1 0.03 0.74 0.67 1.0\n O O4 1 0.73 0.9 0.88 1.0\n O O5 1 0.79 0.43 0.62 1.0\n O O6 1 0.75 0.43 0.15 1.0\n O O7 1 0.25 0.57 0.85 1.0\n O O8 1 0.22 0.04 0.59 1.0\n O O9 1 0.78 0.96 0.41 1.0\n O O10 1 0.21 0.57 0.38 1.0\n O O11 1 0.27 0.1 0.12 1.0\n", "composition": "Cu2Mo2O8", "crystal_llm_rep": "4.8 5.0 6.0\n86 79 85\nCu\n0.49 0.75 0.16\nCu\n0.51 0.25 0.84\nMo\n0.97 0.26 0.33\nMo\n0.03 0.74 0.67\nO\n0.73 0.90 0.88\nO\n0.79 0.43 0.62\nO\n0.75 0.43 0.15\nO\n0.25 0.57 0.85\nO\n0.22 0.04 0.59\nO\n0.78 0.96 0.41\nO\n0.21 0.57 0.38\nO\n0.27 0.10 0.12", "composition_energy": 0.6020000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09301", "zmatrix": "Nb\nNb 1 3.7\nRh 2 3.8 1 80\nRh 2 2.9 1 114 3 -114\nO 3 3.6 1 67 2 -149\nO 3 2.0 5 53 1 50\nO 1 2.1 6 51 5 17\nO 1 1.9 6 51 7 141\nO 1 1.9 8 92 2 -72\nO 3 2.0 2 24 6 -92\nO 2 2.1 1 26 9 -131\nO 2 1.9 4 46 9 -22", "atoms_params": {}, "local_env": "I4_1md\nNb (2a) [O][Nb]([O])([O])([O])([O])[O]\nRh (2a) [O][Rh]([O])([O])([O])([O])[O]\nO (4b) [Nb]O[Rh].[Nb]\nO (4b) [Rh][Nb]O[Rh]", "cif_p1": "data_NbRhO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.69\n_cell_length_b 5.69\n_cell_length_c 5.69\n_cell_angle_alpha 73.52\n_cell_angle_beta 106.48\n_cell_angle_gamma 64.37\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbRhO4\n_chemical_formula_sum 'Nb2 Rh2 O8'\n_cell_volume 140.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.77 0.73 0.5 1.0\n Nb Nb1 1 0.52 0.48 0.0 1.0\n Rh Rh2 1 0.25 0.25 0.5 1.0\n Rh Rh3 1 1.0 0.0 0.0 1.0\n O O4 1 0.06 0.74 0.81 1.0\n O O5 1 0.53 0.26 0.79 1.0\n O O6 1 0.51 0.8 0.69 1.0\n O O7 1 0.99 0.31 0.71 1.0\n O O8 1 0.99 0.72 0.29 1.0\n O O9 1 0.51 0.19 0.31 1.0\n O O10 1 0.45 0.74 0.19 1.0\n O O11 1 0.94 0.26 0.21 1.0\n", "composition": "Nb2O8Rh2", "crystal_llm_rep": "5.7 5.7 5.7\n73 106 64\nNb\n0.77 0.73 0.50\nNb\n0.52 0.48 0.00\nRh\n0.25 0.25 0.50\nRh\n1.00 0.00 0.00\nO\n0.06 0.74 0.81\nO\n0.53 0.26 0.79\nO\n0.51 0.80 0.69\nO\n0.99 0.31 0.71\nO\n0.99 0.72 0.29\nO\n0.51 0.19 0.31\nO\n0.45 0.74 0.19\nO\n0.94 0.26 0.21", "composition_energy": 0.7040000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09302", "zmatrix": "Ag\nRh 1 4.8\nO 2 2.1 1 71\nO 2 2.1 3 180 1 148", "atoms_params": {}, "local_env": "R-3m\nAg (1a) [O][Ag][O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (2c) [Rh]O[Rh].[Rh].[Ag]", "cif_p1": "data_AgRhO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.12\n_cell_length_b 3.12\n_cell_length_c 6.58\n_cell_angle_alpha 76.3\n_cell_angle_beta 76.3\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgRhO2\n_chemical_formula_sum 'Ag1 Rh1 O2'\n_cell_volume 53.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n O O2 1 0.11 0.11 0.66 1.0\n O O3 1 0.89 0.89 0.34 1.0\n", "composition": "AgO2Rh", "crystal_llm_rep": "3.1 3.1 6.6\n76 76 60\nAg\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nO\n0.11 0.11 0.66\nO\n0.89 0.89 0.34", "composition_energy": 0.209, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-09308", "zmatrix": "Yb\nYb 1 7.3\nYb 2 3.8 1 51\nYb 3 3.8 1 41 2 -150\nMg 2 3.5 3 60 1 28\nMg 5 3.1 1 51 3 52", "atoms_params": {}, "local_env": "C2/m\nMg (2i) [Mg]1[Mg][Mg][Yb@]23[Yb@]([Mg][Mg]1)([Yb]2)[Yb]1[Yb]3[Yb][Yb]1\nYb (2i) [Mg]1[Mg][Yb][Yb]2[Mg][Yb@@]3([Yb@@]45[Yb]([Mg]1)[Yb]4[Yb]1[Yb@@]35[Yb]1)[Mg]2\nYb (2i) [Mg]1[Yb]234[Yb]5671[Mg][Yb]186[Yb]6[Yb]2[Yb]276[Yb@]64[Yb@@]43[Yb]5[Yb@]14[Yb@]826", "cif_p1": "data_Yb2Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 6.55\n_cell_length_c 9.41\n_cell_angle_alpha 68.7\n_cell_angle_beta 90.0\n_cell_angle_gamma 106.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Yb2Mg\n_chemical_formula_sum 'Yb4 Mg2'\n_cell_volume 206.97\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Yb Yb0 1 0.02 0.05 0.93 1.0\n Yb Yb1 1 0.7 0.4 0.12 1.0\n Yb Yb2 1 0.37 0.74 0.32 1.0\n Yb Yb3 1 0.35 0.7 0.73 1.0\n Mg Mg4 1 0.05 0.11 0.45 1.0\n Mg Mg5 1 0.67 0.34 0.61 1.0\n", "composition": "Mg2Yb4", "crystal_llm_rep": "3.8 6.6 9.4\n68 90 106\nYb\n0.02 0.05 0.93\nYb\n0.70 0.40 0.12\nYb\n0.37 0.74 0.32\nYb\n0.35 0.70 0.73\nMg\n0.05 0.11 0.45\nMg\n0.67 0.34 0.61", "composition_energy": 1.1340000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09315", "zmatrix": "Dy\nDy 1 5.1\nTe 1 3.2 2 38\nTe 2 3.2 1 38 3 180\nTe 2 3.3 3 75 4 -150\nTe 5 3.1 2 61 3 -81", "atoms_params": {}, "local_env": "P4/nmm\nTe (2a) [Te]1[Te][Dy][Te][Dy][Te][Dy][Te]1.[Dy]\nTe (2c) [Dy][Te][Dy]1([Te][Dy])([Te][Dy])[Te][Dy][Te]1\nDy (2c) [Te]1[Te][Te][Te]1.[Te][Dy]([Te])([Te])([Te])[Te]", "cif_p1": "data_DyTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural DyTe2\n_chemical_formula_sum 'Dy2 Te4'\n_cell_volume 175.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy0 1 0.75 0.75 0.73 1.0\n Dy Dy1 1 0.25 0.25 0.27 1.0\n Te Te2 1 0.75 0.75 0.37 1.0\n Te Te3 1 0.25 0.25 0.63 1.0\n Te Te4 1 0.75 0.25 0.0 1.0\n Te Te5 1 0.25 0.75 0.0 1.0\n", "composition": "Dy2Te4", "crystal_llm_rep": "4.4 4.4 8.9\n90 90 90\nDy\n0.75 0.75 0.73\nDy\n0.25 0.25 0.27\nTe\n0.75 0.75 0.37\nTe\n0.25 0.25 0.63\nTe\n0.75 0.25 0.00\nTe\n0.25 0.75 0.00", "composition_energy": 1.6060000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09365", "zmatrix": "Mn\nMn 1 3.4\nMn 2 3.4 1 123\nMn 3 3.4 2 180 1 136\nP 4 4.0 3 66 2 -46\nP 1 3.7 3 38 2 152\nP 3 2.2 6 32 5 -29\nP 3 2.3 2 42 7 92\nP 1 2.3 2 42 8 -178\nP 1 2.2 6 59 9 -85\nP 5 2.2 4 29 3 33\nP 6 2.2 10 44 7 33\nP 11 2.2 5 94 3 -115\nP 12 2.2 2 32 3 46\nP 13 2.2 11 102 4 47\nP 4 2.3 15 53 11 127\nP 3 2.3 4 42 11 178\nP 3 2.2 8 88 13 59\nP 13 2.2 18 44 15 -33\nP 14 2.2 12 94 18 -93", "atoms_params": {}, "local_env": "C2/c\nMn (2d) [P][Mn]([P])([P])([P])([P])[P]\nMn (2e) [P][Mn]([P])([P])([P])([P])[P]\nP (4f) [P][P]([Mn])([Mn])[P]\nP (4f) [P][P]([Mn])([Mn])[P]\nP (4f) [P][P]([Mn])([P])[P]\nP (4f) [P][P]([Mn])([P])[P]", "cif_p1": "data_MnP4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.88\n_cell_length_c 11.08\n_cell_angle_alpha 88.77\n_cell_angle_beta 92.82\n_cell_angle_gamma 115.8\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnP4\n_chemical_formula_sum 'Mn4 P16'\n_cell_volume 299.72\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.5 0.0 1.0\n Mn Mn1 1 0.1 0.19 0.25 1.0\n Mn Mn2 1 0.5 0.5 0.5 1.0\n Mn Mn3 1 0.9 0.81 0.75 1.0\n P P4 1 0.05 0.5 0.79 1.0\n P P5 1 0.24 0.88 0.28 1.0\n P P6 1 0.34 0.8 0.47 1.0\n P P7 1 0.05 0.18 0.45 1.0\n P P8 1 0.14 0.18 0.05 1.0\n P P9 1 0.46 0.8 0.03 1.0\n P P10 1 0.45 0.5 0.71 1.0\n P P11 1 0.64 0.88 0.22 1.0\n P P12 1 0.36 0.12 0.78 1.0\n P P13 1 0.55 0.5 0.29 1.0\n P P14 1 0.54 0.2 0.97 1.0\n P P15 1 0.86 0.82 0.95 1.0\n P P16 1 0.95 0.82 0.55 1.0\n P P17 1 0.66 0.2 0.53 1.0\n P P18 1 0.76 0.12 0.72 1.0\n P P19 1 0.95 0.5 0.21 1.0\n", "composition": "Mn4P16", "crystal_llm_rep": "5.1 5.9 11.1\n88 92 115\nMn\n0.00 0.50 0.00\nMn\n0.10 0.19 0.25\nMn\n0.50 0.50 0.50\nMn\n0.90 0.81 0.75\nP\n0.05 0.50 0.79\nP\n0.24 0.88 0.28\nP\n0.34 0.80 0.47\nP\n0.05 0.18 0.45\nP\n0.14 0.18 0.05\nP\n0.46 0.80 0.03\nP\n0.45 0.50 0.71\nP\n0.64 0.88 0.22\nP\n0.36 0.12 0.78\nP\n0.55 0.50 0.29\nP\n0.54 0.20 0.97\nP\n0.86 0.82 0.95\nP\n0.95 0.82 0.55\nP\n0.66 0.20 0.53\nP\n0.76 0.12 0.72\nP\n0.95 0.50 0.21", "composition_energy": 4.9319999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09384", "zmatrix": "Nb\nNb 1 3.3\nN 1 2.2 2 42\nN 2 2.2 3 78 1 137", "atoms_params": {}, "local_env": "P6_3/mmc\nN (2a) [Nb]1[Nb]2[Nb]1[N]12[Nb]2[Nb]1[Nb]2\nNb (2c) [N][Nb]([N])([N])([N])([N])[N]", "cif_p1": "data_NbN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.0\n_cell_length_b 3.0\n_cell_length_c 5.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbN\n_chemical_formula_sum 'Nb2 N2'\n_cell_volume 43.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb2 1 0.67 0.33 0.75 1.0\n Nb Nb3 1 0.33 0.67 0.25 1.0\n N N0 1 0.0 0.0 0.5 1.0\n N N1 1 0.0 0.0 0.0 1.0\n", "composition": "N2Nb2", "crystal_llm_rep": "3.0 3.0 5.6\n90 90 120\nNb\n0.67 0.33 0.75\nNb\n0.33 0.67 0.25\nN\n0.00 0.00 0.50\nN\n0.00 0.00 0.00", "composition_energy": 0.256, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-09388", "zmatrix": "Li\nLi 1 5.6\nLi 2 3.5 1 92\nLi 1 3.9 3 63 2 -178\nFe 1 3.0 4 57 2 83\nW 1 3.2 4 58 5 -161\nW 2 3.3 3 61 5 -152\nW 2 3.0 3 59 1 1\nO 7 1.9 2 70 3 -160\nO 7 2.0 2 35 9 -127\nO 8 2.0 2 55 10 -50\nO 7 1.9 9 89 10 -93\nO 8 2.0 2 53 11 -117\nO 8 1.9 3 35 2 -50\nO 8 1.9 1 30 5 10\nO 8 1.9 15 93 14 -130\nO 5 2.0 1 49 15 153\nO 8 1.9 6 20 14 31\nO 6 1.9 4 32 1 45\nO 4 2.3 19 78 17 -59", "atoms_params": {}, "local_env": "P1\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li]O[W].[Li][Fe]\nO (1a) [Li][Fe]O[W].[Li]\nLi (1a) [Li][O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nLi (1a) [Li][O].[O].[O].[O].[O].[O]\nO (1a) [Li][W]O[Li].[W]\nO (1a) [Li][W]O[W].[Li]\nO (1a) [Li][W]O[W].[Li]\nO (1a) [Li][W]O[W].[Li]\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nO (1a) [W]O[W].[Li]\nO (1a) [W]O[W].[Li]", "cif_p1": "data_Li4Fe(WO4)3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 10.96\n_cell_length_c 9.64\n_cell_angle_alpha 28.26\n_cell_angle_beta 51.18\n_cell_angle_gamma 56.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4Fe(WO4)3\n_chemical_formula_sum 'Li4 Fe1 W3 O12'\n_cell_volume 213.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 1.0 0.3 1.0\n Li Li1 1 0.31 0.5 0.27 1.0\n Li Li2 1 0.76 0.0 0.74 1.0\n Li Li3 1 0.78 0.49 0.81 1.0\n Fe Fe4 1 0.01 0.5 1.0 1.0\n W W5 1 0.99 1.0 0.01 1.0\n W W6 1 0.49 0.0 0.5 1.0\n W W7 1 0.5 0.5 0.5 1.0\n O O8 1 0.37 0.3 0.14 1.0\n O O9 1 0.24 0.12 0.64 1.0\n O O10 1 0.13 0.32 0.74 1.0\n O O11 1 0.85 0.19 0.24 1.0\n O O12 1 0.38 0.8 0.13 1.0\n O O13 1 0.73 0.38 0.37 1.0\n O O14 1 0.25 0.62 0.62 1.0\n O O15 1 0.62 0.19 0.87 1.0\n O O16 1 0.14 0.82 0.73 1.0\n O O17 1 0.87 0.68 0.25 1.0\n O O18 1 0.75 0.88 0.37 1.0\n O O19 1 0.63 0.7 0.85 1.0\n", "composition": "FeLi4O12W3", "crystal_llm_rep": "5.5 11.0 9.6\n28 51 56\nLi\n0.25 1.00 0.30\nLi\n0.31 0.50 0.27\nLi\n0.76 0.00 0.74\nLi\n0.78 0.49 0.81\nFe\n0.01 0.50 1.00\nW\n0.99 1.00 0.01\nW\n0.49 0.00 0.50\nW\n0.50 0.50 0.50\nO\n0.37 0.30 0.14\nO\n0.24 0.12 0.64\nO\n0.13 0.32 0.74\nO\n0.85 0.19 0.24\nO\n0.38 0.80 0.13\nO\n0.73 0.38 0.37\nO\n0.25 0.62 0.62\nO\n0.62 0.19 0.87\nO\n0.14 0.82 0.73\nO\n0.87 0.68 0.25\nO\n0.75 0.88 0.37\nO\n0.63 0.70 0.85", "composition_energy": 1.0340000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09399", "zmatrix": "Nb\nNb 1 3.4\nI 2 5.8 1 107\nI 2 2.8 1 53 3 120\nI 2 2.8 1 53 4 -120\nI 4 4.7 2 98 1 -180\nI 5 4.9 4 66 2 -124\nI 2 2.8 5 92 4 -92", "atoms_params": {}, "local_env": "P6_3/mcm\nNb (2b) I[Nb](I)(I)(I)(I)I\nI (6g) [Nb][Nb]I", "cif_p1": "data_NbI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.86\n_cell_length_b 7.86\n_cell_length_c 6.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbI3\n_chemical_formula_sum 'Nb2 I6'\n_cell_volume 362.56\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.0 0.0 0.5 1.0\n I I2 1 0.71 0.0 0.75 1.0\n I I3 1 0.0 0.29 0.25 1.0\n I I4 1 0.29 0.0 0.25 1.0\n I I5 1 0.0 0.71 0.75 1.0\n I I6 1 0.71 0.71 0.25 1.0\n I I7 1 0.29 0.29 0.75 1.0\n", "composition": "I6Nb2", "crystal_llm_rep": "7.9 7.9 6.8\n90 90 120\nNb\n0.00 0.00 0.00\nNb\n0.00 0.00 0.50\nI\n0.71 0.00 0.75\nI\n0.00 0.29 0.25\nI\n0.29 0.00 0.25\nI\n0.00 0.71 0.75\nI\n0.71 0.71 0.25\nI\n0.29 0.29 0.75", "composition_energy": 2.152, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-09403", "zmatrix": "Mn\nMn 1 2.7\nMn 2 2.7 1 60\nZn 2 2.7 1 60 3 71\nC 1 1.9 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nZn (1a) [Mn]1234[Mn]567[Mn]891[Zn]1%1045[Mn]45%11[Mn@@]%122[Mn@]23[Mn@@]37[Mn@]76[Mn@]8([Mn@@]94%12)[Mn]%10%117[Mn]1523\nC (1b) [C@@]123[Mn]456[Mn]781[Mn]124[Mn@@]26[Mn]357[Mn@]812\nMn (3c) [C][Mn][C]", "cif_p1": "data_Mn3ZnC\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3ZnC\n_chemical_formula_sum 'Mn3 Zn1 C1'\n_cell_volume 58.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.0 0.5 0.5 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Mn Mn3 1 0.5 0.0 0.5 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n C C0 1 0.5 0.5 0.5 1.0\n", "composition": "CMn3Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nZn\n0.00 0.00 0.00\nC\n0.50 0.50 0.50", "composition_energy": 0.268, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09409", "zmatrix": "Cu\nP 1 6.2\nO 1 1.9 2 38\nO 2 4.9 3 92 1 179\nO 2 1.6 4 48 3 54\nO 2 1.6 5 107 4 -31", "atoms_params": {}, "local_env": "I-4\nCu (1a) [O][Cu]([O])([O])[O]\nP (1d) [O]P(=O)([O])[O]\nO (4g) [P]O[Cu]", "cif_p1": "data_CuPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.42\n_cell_length_b 4.65\n_cell_length_c 5.42\n_cell_angle_alpha 54.31\n_cell_angle_beta 90.0\n_cell_angle_gamma 54.31\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPO4\n_chemical_formula_sum 'Cu1 P1 O4'\n_cell_volume 77.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n P P1 1 0.25 0.5 0.75 1.0\n O O2 1 0.22 0.18 0.05 1.0\n O O3 1 0.95 0.82 0.39 1.0\n O O4 1 0.61 0.18 0.77 1.0\n O O5 1 0.23 0.82 0.78 1.0\n", "composition": "CuO4P", "crystal_llm_rep": "5.4 4.6 5.4\n54 90 54\nCu\n0.00 0.00 0.00\nP\n0.25 0.50 0.75\nO\n0.22 0.18 0.05\nO\n0.95 0.82 0.39\nO\n0.61 0.18 0.77\nO\n0.23 0.82 0.78", "composition_energy": 0.55, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-09413", "zmatrix": "Li\nLi 1 6.5\nCu 2 2.6 1 21\nCu 3 2.5 1 34 2 0\nCu 4 2.6 1 63 3 60\nCu 3 2.6 2 63 4 60\nP 6 2.3 4 47 2 -48\nP 5 2.3 3 47 1 -48", "atoms_params": {}, "local_env": "P-3m1\nCu (2c) [Li][Cu@]12P3[Cu]4562P1[Cu@]5(P6[Cu@@]34[Li])[Li]\nCu (2d) [Li][Cu]1234[Cu]5P6[Cu]3[P@@]34[Cu]1P([Cu]6)[Cu]P5[Cu]23\nLi (2d) [Li][P]12[Cu]3[Cu]4562[Cu]1[P]5([Cu]6[P]34[Li])[Li].[Li][P]\nP (2d) [Li][P][Cu]1[Cu@]2([Li])[Cu][Cu@]3([Cu]2[Cu@]1([Li])[Cu]3)[Li]", "cif_p1": "data_LiCu2P\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 7.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCu2P\n_chemical_formula_sum 'Li2 Cu4 P2'\n_cell_volume 104.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.91 1.0\n Li Li1 1 0.67 0.33 0.09 1.0\n Cu Cu4 1 0.67 0.33 0.44 1.0\n Cu Cu5 1 0.33 0.67 0.56 1.0\n Cu Cu6 1 0.0 0.0 0.73 1.0\n Cu Cu7 1 0.0 0.0 0.27 1.0\n P P2 1 0.33 0.67 0.25 1.0\n P P3 1 0.67 0.33 0.75 1.0\n", "composition": "Cu4Li2P2", "crystal_llm_rep": "4.0 4.0 7.5\n90 90 119\nLi\n0.33 0.67 0.91\nLi\n0.67 0.33 0.09\nCu\n0.67 0.33 0.44\nCu\n0.33 0.67 0.56\nCu\n0.00 0.00 0.73\nCu\n0.00 0.00 0.27\nP\n0.33 0.67 0.25\nP\n0.67 0.33 0.75", "composition_energy": 0.6799999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09431", "zmatrix": "Li\nMg 1 3.2\nMg 1 3.1 2 120\nMg 2 3.1 3 30 1 -180\nMg 1 3.1 4 60 2 -71\nMg 3 3.1 5 90 1 -135\nMg 5 3.1 4 60 3 55\nCd 5 3.1 1 60 3 -55", "atoms_params": {}, "local_env": "Amm2\nLi (1a) [Li][Cd]1([Mg][Mg][Cd]2[Mg][Mg]2)[Mg][Mg]1.[Mg][Mg].[Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg][Mg]1.[Li][Mg][Mg][Mg][Li].[Mg].[Mg].[Mg]\nMg (1b) [Mg][Mg][Cd]1[Mg][Mg][Mg][Cd]([Mg][Mg][Mg][Mg]1)[Mg].[Mg]\nCd (1b) [Mg][Mg][Mg][Cd]([Mg])([Mg])([Li])[Li].[Mg][Mg][Mg].[Mg][Mg]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Li][Mg][Mg][Mg].[Li][Cd].[Mg].[Mg].[Cd]\nMg (2e) [Mg]1[Mg][Mg]1.[Li][Cd]([Mg])([Mg])[Li].[Mg][Mg][Mg][Mg].[Cd]", "cif_p1": "data_LiMg6Cd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.29\n_cell_length_b 6.29\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.83\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMg6Cd\n_chemical_formula_sum 'Li1 Mg6 Cd1'\n_cell_volume 175.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.17 0.33 0.25 1.0\n Mg Mg1 1 0.17 0.83 0.25 1.0\n Mg Mg2 1 0.67 0.33 0.25 1.0\n Mg Mg3 1 0.67 0.83 0.25 1.0\n Mg Mg4 1 0.33 0.66 0.75 1.0\n Mg Mg5 1 0.84 0.17 0.75 1.0\n Mg Mg6 1 0.83 0.67 0.75 1.0\n Cd Cd7 1 0.33 0.17 0.75 1.0\n", "composition": "CdLiMg6", "crystal_llm_rep": "6.3 6.3 5.1\n90 90 119\nLi\n0.17 0.33 0.25\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nCd\n0.33 0.17 0.75", "composition_energy": 0.9189999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09448", "zmatrix": "Li\nLi 1 3.0\nCr 1 3.0 2 95\nCr 1 2.9 3 61 2 -54\nO 4 2.0 3 43 1 126\nO 3 2.0 4 43 1 54\nO 4 2.0 2 43 6 180\nO 2 2.4 7 95 6 -180", "atoms_params": {}, "local_env": "I4_1/amd\nCr (2a) [O][Cr]([O])([O])([O])([O])[O]\nLi (2b) [Li][O].[O].[O].[O].[O].[O]\nO (4e) [Li][Cr]O[Cr].[Li][Cr][Li]", "cif_p1": "data_LiCrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.25\n_cell_length_b 5.25\n_cell_length_c 5.25\n_cell_angle_alpha 134.56\n_cell_angle_beta 134.56\n_cell_angle_gamma 66.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrO2\n_chemical_formula_sum 'Li2 Cr2 O4'\n_cell_volume 72.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Cr Cr3 1 0.75 0.25 0.5 1.0\n O O4 1 0.52 0.02 0.5 1.0\n O O5 1 0.23 0.23 0.0 1.0\n O O6 1 0.98 0.48 0.5 1.0\n O O7 1 0.77 0.77 0.0 1.0\n", "composition": "Cr2Li2O4", "crystal_llm_rep": "5.2 5.2 5.2\n134 134 66\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nCr\n0.00 0.00 0.00\nCr\n0.75 0.25 0.50\nO\n0.52 0.02 0.50\nO\n0.23 0.23 0.00\nO\n0.98 0.48 0.50\nO\n0.77 0.77 0.00", "composition_energy": 0.32, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-09449", "zmatrix": "Hf\nHf 1 8.5\nHf 2 3.2 1 20\nHf 2 3.1 3 59 1 -70\nN 1 2.3 3 34 4 33\nN 4 2.3 3 46 5 35\nN 4 2.2 2 46 3 -55", "atoms_params": {}, "local_env": "I4/mmm\nN (1a) [Hf][N]1([Hf])[Hf]2[Hf][Hf]1[Hf]2\nHf (2c) [N][Hf]([N])([N])[N]\nN (2d) [Hf]1[Hf][N]2([Hf]1)[Hf][Hf][Hf]2\nHf (2e) [N][Hf]([N])([N])([N])[N]", "cif_p1": "data_Hf4N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.41\n_cell_length_b 8.49\n_cell_length_c 5.57\n_cell_angle_alpha 29.16\n_cell_angle_beta 54.9\n_cell_angle_gamma 41.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf4N3\n_chemical_formula_sum 'Hf4 N3'\n_cell_volume 93.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.99 1.0 0.02 1.0\n Hf Hf1 1 0.25 0.5 0.0 1.0\n Hf Hf2 1 0.75 0.5 0.0 1.0\n Hf Hf3 1 0.51 0.0 0.98 1.0\n N N4 1 1.0 0.5 0.5 1.0\n N N5 1 0.5 0.5 0.5 1.0\n N N6 1 0.75 0.0 0.5 1.0\n", "composition": "Hf4N3", "crystal_llm_rep": "6.4 8.5 5.6\n29 54 41\nHf\n0.99 1.00 0.02\nHf\n0.25 0.50 0.00\nHf\n0.75 0.50 0.00\nHf\n0.51 0.00 0.98\nN\n1.00 0.50 0.50\nN\n0.50 0.50 0.50\nN\n0.75 0.00 0.50", "composition_energy": 0.495, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09459", "zmatrix": "Cs\nCs 1 5.5", "atoms_params": {}, "local_env": "P6_3/mmc\nCs (2c) [Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs].[Cs]", "cif_p1": "data_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs2\n_cell_volume 234.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.33 0.67 0.25 1.0\n Cs Cs1 1 0.67 0.33 0.75 1.0\n", "composition": "Cs2", "crystal_llm_rep": "5.5 5.5 8.9\n90 90 119\nCs\n0.33 0.67 0.25\nCs\n0.67 0.33 0.75", "composition_energy": 0.09, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09466", "zmatrix": "Te\nTe 1 3.8\nMo 2 5.3 1 180\nMo 1 5.3 2 180 3 0\nMo 2 2.7 1 45 4 0\nW 4 7.4 1 165 5 0\nSe 3 2.5 2 131 5 0\nSe 4 2.6 1 49 5 0\nSe 3 2.6 7 82 2 0\nSe 4 2.6 8 82 6 0\nS 6 2.5 10 128 4 0\nS 6 2.5 11 77 10 0", "atoms_params": {}, "local_env": null, "cif_p1": "data_Te2Mo3W(Se2S)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 38.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Mo3W(Se2S)2\n_chemical_formula_sum 'Te2 Mo3 W1 Se4 S2'\n_cell_volume 369.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.33 0.67 0.33 1.0\n Te Te1 1 0.33 0.67 0.23 1.0\n Mo Mo2 1 0.33 0.67 0.09 1.0\n Mo Mo3 1 0.33 0.67 0.47 1.0\n Mo Mo4 1 0.67 0.33 0.28 1.0\n W W5 1 0.67 0.33 0.66 1.0\n Se Se6 1 0.67 0.33 0.05 1.0\n Se Se7 1 0.67 0.33 0.43 1.0\n Se Se8 1 0.67 0.33 0.14 1.0\n Se Se9 1 0.67 0.33 0.51 1.0\n S S10 1 0.33 0.67 0.7 1.0\n S S11 1 0.33 0.67 0.62 1.0\n", "composition": "Mo3S2Se4Te2W", "crystal_llm_rep": "3.3 3.3 38.2\n89 90 119\nTe\n0.33 0.67 0.33\nTe\n0.33 0.67 0.23\nMo\n0.33 0.67 0.09\nMo\n0.33 0.67 0.47\nMo\n0.67 0.33 0.28\nW\n0.67 0.33 0.66\nSe\n0.67 0.33 0.05\nSe\n0.67 0.33 0.43\nSe\n0.67 0.33 0.14\nSe\n0.67 0.33 0.51\nS\n0.33 0.67 0.70\nS\n0.33 0.67 0.62", "composition_energy": 2.743, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09473", "zmatrix": "Ti\nTi 1 3.1\nTi 1 2.9 2 60\nTi 2 2.9 1 60 3 180\nTi 1 2.9 3 61 2 -73\nO 1 2.0 5 94 4 -91\nO 4 2.1 1 45 6 -89\nO 3 2.1 5 46 2 52\nO 3 2.1 2 44 1 55\nO 5 2.1 4 1 1 93", "atoms_params": {}, "local_env": "C2/m\nO (1b) [Ti][Ti]O[Ti][Ti]\nTi (1c) [O][Ti]([O])([O])[O]\nO (2i) O1[Ti][Ti]2[Ti][Ti]1[Ti]2\nTi (2i) [O][Ti]1([O])([O])([O])[Ti]O1\nTi (2i) [O][Ti]1([O])([O])([O])[Ti]O1\nO (2i) [Ti][Ti][Ti]1[Ti]O[Ti]1", "cif_p1": "data_TiO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 5.12\n_cell_length_c 5.85\n_cell_angle_alpha 105.76\n_cell_angle_beta 90.0\n_cell_angle_gamma 114.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO\n_chemical_formula_sum 'Ti5 O5'\n_cell_volume 108.8\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti5 1 0.65 0.3 0.33 1.0\n Ti Ti6 1 0.35 0.7 0.67 1.0\n Ti Ti7 1 0.66 0.33 0.83 1.0\n Ti Ti8 1 0.34 0.67 0.17 1.0\n Ti Ti9 1 0.0 0.0 0.5 1.0\n O O0 1 0.5 0.0 0.0 1.0\n O O1 1 0.83 0.66 0.17 1.0\n O O2 1 0.17 0.34 0.83 1.0\n O O3 1 0.83 0.66 0.66 1.0\n O O4 1 0.17 0.34 0.34 1.0\n", "composition": "O5Ti5", "crystal_llm_rep": "4.2 5.1 5.8\n105 90 114\nTi\n0.65 0.30 0.33\nTi\n0.35 0.70 0.67\nTi\n0.66 0.33 0.83\nTi\n0.34 0.67 0.17\nTi\n0.00 0.00 0.50\nO\n0.50 0.00 0.00\nO\n0.83 0.66 0.17\nO\n0.17 0.34 0.83\nO\n0.83 0.66 0.66\nO\n0.17 0.34 0.34", "composition_energy": 0.385, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09477", "zmatrix": "Mg\nMg 1 5.2\nMg 2 3.2 1 98\nMg 1 3.2 2 51 3 48\nMg 1 3.0 2 33 4 -99\nMg 2 3.0 3 62 5 -127\nHg 4 2.8 2 45 5 -91\nHg 3 2.8 5 45 2 -91", "atoms_params": {}, "local_env": "P6_3/mmc\nMg (2b) [Hg][Mg][Hg].[Mg][Mg].[Mg][Mg].[Mg][Mg].[Hg]\nHg (2c) [Mg][Mg][Mg][Hg]1([Mg])([Mg][Mg][Mg])[Mg][Mg][Mg][Mg]1\nMg (4f) [Mg][Hg]1=[Mg][Hg](=[Mg][Hg](=[Mg]1)[Mg])[Mg].[Mg][Mg][Hg]", "cif_p1": "data_Mg3Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 8.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Hg\n_chemical_formula_sum 'Mg6 Hg2'\n_cell_volume 179.42\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.33 0.67 0.92 1.0\n Mg Mg1 1 0.67 0.33 0.42 1.0\n Mg Mg2 1 0.0 0.0 0.25 1.0\n Mg Mg3 1 0.0 0.0 0.75 1.0\n Mg Mg4 1 0.33 0.67 0.58 1.0\n Mg Mg5 1 0.67 0.33 0.08 1.0\n Hg Hg6 1 0.67 0.33 0.75 1.0\n Hg Hg7 1 0.33 0.67 0.25 1.0\n", "composition": "Hg2Mg6", "crystal_llm_rep": "4.9 4.9 8.6\n90 90 120\nMg\n0.33 0.67 0.92\nMg\n0.67 0.33 0.42\nMg\n0.00 0.00 0.25\nMg\n0.00 0.00 0.75\nMg\n0.33 0.67 0.58\nMg\n0.67 0.33 0.08\nHg\n0.67 0.33 0.75\nHg\n0.33 0.67 0.25", "composition_energy": 1.4360000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09479", "zmatrix": "Rb\nIr 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 45\nO 2 2.0 3 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (3c) [Ir]O[Ir]", "cif_p1": "data_RbIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbIrO3\n_chemical_formula_sum 'Rb1 Ir1 O3'\n_cell_volume 64.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrO3Rb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRb\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", "composition_energy": 0.293, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09484", "zmatrix": "La\nOs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 -120\nN 2 2.0 1 55 3 120", "atoms_params": {}, "local_env": "Pm-3m\nOs (1a) [N][Os]([N])([N])([N])([N])[N]\nLa (1b) [N][La]([N])([N])([N])([N])([N])([N])([N])([N])([N])([N])[N]\nN (3d) [Os][N][Os]", "cif_p1": "data_LaOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaOsN3\n_chemical_formula_sum 'La1 Os1 N3'\n_cell_volume 61.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.5 0.5 0.5 1.0\n Os Os1 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.0 1.0\n N N3 1 0.0 0.5 0.0 1.0\n N N4 1 0.0 0.0 0.5 1.0\n", "composition": "LaN3Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLa\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.00\nN\n0.00 0.50 0.00\nN\n0.00 0.00 0.50", "composition_energy": 0.261, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09493", "zmatrix": "Y\nSc 1 9.2\nO 2 2.0 1 0\nO 1 7.2 3 180 2 -90", "atoms_params": {}, "local_env": "R-3m\nSc (1a) [O][Sc][O]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (2c) [Sc]O[Y].[Y][Y]", "cif_p1": "data_YScO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.47\n_cell_length_b 6.47\n_cell_length_c 6.47\n_cell_angle_alpha 32.17\n_cell_angle_beta 32.17\n_cell_angle_gamma 32.17\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YScO2\n_chemical_formula_sum 'Y1 Sc1 O2'\n_cell_volume 68.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.5 0.5 0.5 1.0\n Sc Sc1 1 0.0 0.0 0.0 1.0\n O O2 1 0.11 0.11 0.11 1.0\n O O3 1 0.89 0.89 0.89 1.0\n", "composition": "O2ScY", "crystal_llm_rep": "6.5 6.5 6.5\n32 32 32\nY\n0.50 0.50 0.50\nSc\n0.00 0.00 0.00\nO\n0.11 0.11 0.11\nO\n0.89 0.89 0.89", "composition_energy": 0.211, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09518", "zmatrix": "Na\nLa 1 3.5\nO 2 2.4 1 97\nO 2 2.4 1 83 3 -180", "atoms_params": {}, "local_env": "R-3m\nNa (1a) [O][Na].[O].[O].[O].[O].[O]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [La]O[La]([Na])[Na].[Na][La]", "cif_p1": "data_NaLaO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 6.0\n_cell_length_c 3.68\n_cell_angle_alpha 107.86\n_cell_angle_beta 60.0\n_cell_angle_gamma 107.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLaO2\n_chemical_formula_sum 'Na1 La1 O2'\n_cell_volume 65.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n La La1 1 0.5 0.5 0.5 1.0\n O O2 1 0.76 0.28 0.76 1.0\n O O3 1 0.24 0.72 0.24 1.0\n", "composition": "LaNaO2", "crystal_llm_rep": "3.7 6.0 3.7\n107 60 107\nNa\n0.00 0.00 0.00\nLa\n0.50 0.50 0.50\nO\n0.76 0.28 0.76\nO\n0.24 0.72 0.24", "composition_energy": 0.16699999999999998, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-09532", "zmatrix": "Ti\nTi 1 4.6\nCu 1 2.7 2 95\nCu 2 2.6 1 29 3 180\nCu 4 2.6 1 60 2 0", "atoms_params": {}, "local_env": "I4/mmm\nCu (1a) [Ti]1234[Ti@@]56[Cu@@]71[Ti]189%10[Cu]%11%12%134[Ti]4%1478[Cu@@]72[Ti]28%15%11[Cu@]35[Ti]3%128[Cu@@]61[Ti]159%13[Ti]472([Cu@]%10%141)[Cu@]%1535\nCu (2e) [Cu]12[Ti@]34[Cu]5[Cu]6782[Ti]291[Cu@@]1%10[Ti@]2([Cu]36)[Ti@@]%10([Cu]47)[Ti]5891\nTi (2e) [Cu]1[Cu]2[Cu]34[Cu]5[Ti]6782[Cu]([Ti]1([Cu]5)[Cu]6[Cu]37)[Cu]48", "cif_p1": "data_Ti2Cu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.14\n_cell_length_b 3.14\n_cell_length_c 7.38\n_cell_angle_alpha 102.27\n_cell_angle_beta 102.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2Cu3\n_chemical_formula_sum 'Ti2 Cu3'\n_cell_volume 69.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.6 0.6 0.21 1.0\n Ti Ti1 1 0.4 0.4 0.79 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n Cu Cu3 1 0.8 0.8 0.59 1.0\n Cu Cu4 1 0.2 0.2 0.41 1.0\n", "composition": "Cu3Ti2", "crystal_llm_rep": "3.1 3.1 7.4\n102 102 90\nTi\n0.60 0.60 0.21\nTi\n0.40 0.40 0.79\nCu\n0.00 0.00 0.00\nCu\n0.80 0.80 0.59\nCu\n0.20 0.20 0.41", "composition_energy": 0.048999999999999995, "geometry_energy": 0.4}, {"mbid": "mb-log-gvrh-09537", "zmatrix": "Co\nCo 1 2.8\nNi 2 2.8 1 179\nO 3 1.9 2 138 1 -153\nO 3 1.9 2 42 4 1\nO 2 1.9 5 98 1 98\nO 3 1.9 4 83 5 -82\nO 3 1.9 2 41 5 180\nO 1 1.9 2 42 6 80", "atoms_params": {}, "local_env": "P1\nO (1a) [Co]O[Co].[Co]\nO (1a) [Co]O[Co].[Co]\nO (1a) [Co]O[Ni].[Co]\nO (1a) [Co]O[Ni].[Co]\nO (1a) [Ni]O[Ni].[Co]\nO (1a) [Ni]O[Ni].[Co]\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]", "cif_p1": "data_Co2NiO6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.37\n_cell_length_b 2.81\n_cell_length_c 5.64\n_cell_angle_alpha 89.66\n_cell_angle_beta 102.86\n_cell_angle_gamma 77.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2NiO6\n_chemical_formula_sum 'Co2 Ni1 O6'\n_cell_volume 95.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 1.0 1.0 1.0 1.0\n Co Co1 1 0.66 0.67 0.67 1.0\n Ni Ni2 1 0.33 0.33 0.33 1.0\n O O3 1 0.02 0.48 0.22 1.0\n O O4 1 0.35 0.82 0.56 1.0\n O O5 1 0.69 0.15 0.89 1.0\n O O6 1 0.31 0.84 0.1 1.0\n O O7 1 0.64 0.18 0.44 1.0\n O O8 1 0.98 0.51 0.77 1.0\n", "composition": "Co2NiO6", "crystal_llm_rep": "6.4 2.8 5.6\n89 102 77\nCo\n1.00 1.00 1.00\nCo\n0.66 0.67 0.67\nNi\n0.33 0.33 0.33\nO\n0.02 0.48 0.22\nO\n0.35 0.82 0.56\nO\n0.69 0.15 0.89\nO\n0.31 0.84 0.10\nO\n0.64 0.18 0.44\nO\n0.98 0.51 0.77", "composition_energy": 0.40299999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09539", "zmatrix": "Na\nNa 1 4.2\nZr 1 3.2 2 125\nN 2 2.4 1 99 3 141\nN 3 2.3 1 48 2 63", "atoms_params": {}, "local_env": "P-3m1\nZr (1a) [N][Zr]([N])([N])([N])([N])[N]\nNa (2d) [Na]N([Na])[Na].[Na][N][Na].[Na][N][Na]\nN (2d) [Na][Zr][N]([Zr][Na])([Zr])[Na]", "cif_p1": "data_Na2ZrN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 8.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2ZrN2\n_chemical_formula_sum 'Na2 Zr1 N2'\n_cell_volume 86.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.67 0.33 0.29 1.0\n Na Na1 1 0.33 0.67 0.71 1.0\n Zr Zr2 1 0.0 0.0 0.0 1.0\n N N3 1 0.67 0.33 0.87 1.0\n N N4 1 0.33 0.67 0.13 1.0\n", "composition": "N2Na2Zr", "crystal_llm_rep": "3.4 3.4 8.9\n90 90 120\nNa\n0.67 0.33 0.29\nNa\n0.33 0.67 0.71\nZr\n0.00 0.00 0.00\nN\n0.67 0.33 0.87\nN\n0.33 0.67 0.13", "composition_energy": 0.267, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09543", "zmatrix": "Cu\nCu 1 3.0\nCu 1 3.0 2 90\nCu 2 5.2 1 117 3 -155\nCu 2 3.0 3 45 1 180\nCu 4 3.0 2 96 1 -14\nCu 2 2.7 4 25 6 -74\nCu 6 3.0 7 45 4 180\nS 8 2.3 4 24 6 90\nS 4 2.3 9 120 6 -74\nS 1 2.3 8 24 9 -146\nS 5 2.3 1 24 2 90", "atoms_params": {}, "local_env": "P4_32_12\nS (4a) [Cu]12[Cu]3S4562[Cu]21[Cu]5[Cu]34[Cu]62\nCu (8b) [Cu][S@@]1[Cu]2[Cu]3451[Cu@]12[S@]4[Cu][Cu]3[S@]5([Cu]1)[Cu]", "cif_p1": "data_Cu2S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 11.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2S\n_chemical_formula_sum 'Cu8 S4'\n_cell_volume 179.22\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 1.0 0.66 0.33 1.0\n Cu Cu1 1 0.5 0.16 0.42 1.0\n Cu Cu2 1 0.84 0.5 0.08 1.0\n Cu Cu3 1 0.0 0.34 0.83 1.0\n Cu Cu4 1 0.34 0.0 0.17 1.0\n Cu Cu5 1 0.5 0.84 0.92 1.0\n Cu Cu6 1 0.16 0.5 0.58 1.0\n Cu Cu7 1 0.66 1.0 0.67 1.0\n S S8 1 0.5 0.5 0.75 1.0\n S S9 1 0.0 0.0 1.0 1.0\n S S10 1 1.0 1.0 0.5 1.0\n S S11 1 0.5 0.5 0.25 1.0\n", "composition": "Cu8S4", "crystal_llm_rep": "4.0 4.0 11.2\n89 90 89\nCu\n1.00 0.66 0.33\nCu\n0.50 0.16 0.42\nCu\n0.84 0.50 0.08\nCu\n0.00 0.34 0.83\nCu\n0.34 0.00 0.17\nCu\n0.50 0.84 0.92\nCu\n0.16 0.50 0.58\nCu\n0.66 1.00 0.67\nS\n0.50 0.50 0.75\nS\n0.00 0.00 1.00\nS\n1.00 1.00 0.50\nS\n0.50 0.50 0.25", "composition_energy": 1.1360000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09545", "zmatrix": "Li\nLi 1 4.4\nLi 2 4.4 1 91\nCu 1 2.8 2 42 3 -80\nCu 4 2.7 1 65 3 67\nCu 4 2.8 3 26 2 87\nCu 5 2.7 6 45 3 -41\nO 5 1.8 4 42 1 46\nO 2 2.0 4 115 6 -104\nO 5 1.8 7 43 8 -180\nO 7 1.8 6 42 3 -46", "atoms_params": {}, "local_env": "Imm2\nO (1a) [Cu]O[Cu].[Li][Li]\nO (1a) [Cu]O[Cu].[Li][Li].[Li].[Li]\nLi (1b) [Li][O].[O].[O].[O]\nO (2d) [Cu]O[Cu].[Li][Li].[Li]\nLi (2d) [Li][O].[O].[O].[O]\nCu (2d) [O][Cu][O]\nCu (2d) [O][Cu][O]", "cif_p1": "data_Li3(CuO)4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 6.34\n_cell_length_c 6.34\n_cell_angle_alpha 92.75\n_cell_angle_beta 107.09\n_cell_angle_gamma 72.9\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3(CuO)4\n_chemical_formula_sum 'Li3 Cu4 O4'\n_cell_volume 136.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.74 0.87 0.85 1.0\n Li Li1 1 0.37 0.88 0.12 1.0\n Li Li2 1 0.74 0.15 0.13 1.0\n Cu Cu3 1 0.09 0.82 0.5 1.0\n Cu Cu4 1 0.42 0.48 0.82 1.0\n Cu Cu5 1 0.09 0.5 0.18 1.0\n Cu Cu6 1 0.42 0.18 0.52 1.0\n O O7 1 0.26 0.78 0.8 1.0\n O O8 1 0.94 0.81 0.19 1.0\n O O9 1 0.56 0.19 0.81 1.0\n O O10 1 0.26 0.2 0.22 1.0\n", "composition": "Cu4Li3O4", "crystal_llm_rep": "3.7 6.3 6.3\n92 107 72\nLi\n0.74 0.87 0.85\nLi\n0.37 0.88 0.12\nLi\n0.74 0.15 0.13\nCu\n0.09 0.82 0.50\nCu\n0.42 0.48 0.82\nCu\n0.09 0.50 0.18\nCu\n0.42 0.18 0.52\nO\n0.26 0.78 0.80\nO\n0.94 0.81 0.19\nO\n0.56 0.19 0.81\nO\n0.26 0.20 0.22", "composition_energy": 0.335, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09552", "zmatrix": "Sc\nSc 1 3.4\nSc 1 3.4 2 103\nSc 2 3.4 1 103 3 -180\nB 2 2.6 1 117 4 -131\nB 1 2.6 2 117 3 -131\nB 1 2.5 3 49 6 -15\nB 2 2.5 4 49 5 -15\nB 1 2.6 2 49 8 14\nB 9 1.7 2 71 1 -72\nB 8 2.5 5 64 2 124\nB 7 2.5 6 64 1 124\nC 8 1.6 9 26 4 -42\nC 7 1.6 10 26 3 -42\nC 6 1.6 12 26 7 0\nC 5 1.6 11 26 8 0\nC 8 1.6 4 68 11 -51\nC 7 1.6 3 68 12 -51\nC 10 1.5 5 20 2 -125\nC 9 1.5 6 20 1 -125", "atoms_params": {}, "local_env": "Pbam\nSc (4g) B1=B[C]2B=[C]B([C]1)[Sc@]12B2[C]B=B[C]1B=[C]2\nB (4h) [B]B([C])[C]\nC (4h) [B][C]([B])[B]\nC (4h) [B][C]([C])[B]\nB (4h) [C]B([C])[C]", "cif_p1": "data_Sc(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 5.28\n_cell_length_c 10.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc(BC)2\n_chemical_formula_sum 'Sc4 B8 C8'\n_cell_volume 186.07\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc16 1 0.0 0.36 0.65 1.0\n Sc Sc17 1 0.0 0.64 0.35 1.0\n Sc Sc18 1 0.0 0.86 0.85 1.0\n Sc Sc19 1 0.0 0.14 0.15 1.0\n B B0 1 0.5 0.99 0.31 1.0\n B B1 1 0.5 0.01 0.69 1.0\n B B2 1 0.5 0.51 0.81 1.0\n B B3 1 0.5 0.49 0.19 1.0\n B B4 1 0.5 0.36 0.46 1.0\n B B5 1 0.5 0.64 0.54 1.0\n B B6 1 0.5 0.86 0.04 1.0\n B B7 1 0.5 0.14 0.96 1.0\n C C8 1 0.5 0.3 0.31 1.0\n C C9 1 0.5 0.7 0.69 1.0\n C C10 1 0.5 0.2 0.81 1.0\n C C11 1 0.5 0.8 0.19 1.0\n C C12 1 0.5 0.39 0.04 1.0\n C C13 1 0.5 0.61 0.96 1.0\n C C14 1 0.5 0.89 0.46 1.0\n C C15 1 0.5 0.11 0.54 1.0\n", "composition": "C8B8Sc4", "crystal_llm_rep": "3.5 5.3 10.2\n90 90 90\nSc\n0.00 0.36 0.65\nSc\n0.00 0.64 0.35\nSc\n0.00 0.86 0.85\nSc\n0.00 0.14 0.15\nB\n0.50 0.99 0.31\nB\n0.50 0.01 0.69\nB\n0.50 0.51 0.81\nB\n0.50 0.49 0.19\nB\n0.50 0.36 0.46\nB\n0.50 0.64 0.54\nB\n0.50 0.86 0.04\nB\n0.50 0.14 0.96\nC\n0.50 0.30 0.31\nC\n0.50 0.70 0.69\nC\n0.50 0.20 0.81\nC\n0.50 0.80 0.19\nC\n0.50 0.39 0.04\nC\n0.50 0.61 0.96\nC\n0.50 0.89 0.46\nC\n0.50 0.11 0.54", "composition_energy": 2.356, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09554", "zmatrix": "Mn\nMn 1 2.7\nMn 1 2.8 2 103\nB 2 2.1 1 93 3 -128\nB 1 2.1 3 53 2 83\nB 4 1.8 2 67 1 -32\nB 5 1.8 1 67 2 32", "atoms_params": {}, "local_env": "Immm\nMn (1a) [B]1[B]B2[B]B([B]1)[Mn]12B2[B][B][B]B1[B]2\nB (2i) [Mn]12[Mn]3456[Mn@@]71[B@]18[Mn]9%102[Mn]2%113[B@]5([B@@]41[B@@]692)[Mn]78%10%11\nMn (2j) B12B3[Mn]45672B1[Mn@@]12[Mn@]83[B@@]32[Mn]271B6B4B5[Mn@@]832\nB (2j) [Mn]12[Mn]345[Mn]671[Mn@@]14[Mn]4895[Mn]5%102[B@@]34[B@@]29[B@]65[Mn]718%102", "cif_p1": "data_Mn3B4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.96\n_cell_length_b 2.97\n_cell_length_c 6.72\n_cell_angle_alpha 102.78\n_cell_angle_beta 102.71\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3B4\n_chemical_formula_sum 'Mn3 B4'\n_cell_volume 56.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn4 1 0.19 0.19 0.37 1.0\n Mn Mn5 1 0.81 0.81 0.63 1.0\n Mn Mn6 1 0.5 0.0 0.0 1.0\n B B0 1 0.93 0.43 0.87 1.0\n B B1 1 0.07 0.57 0.13 1.0\n B B2 1 0.36 0.36 0.71 1.0\n B B3 1 0.64 0.64 0.29 1.0\n", "composition": "B4Mn3", "crystal_llm_rep": "3.0 3.0 6.7\n102 102 90\nMn\n0.19 0.19 0.37\nMn\n0.81 0.81 0.63\nMn\n0.50 0.00 0.00\nB\n0.93 0.43 0.87\nB\n0.07 0.57 0.13\nB\n0.36 0.36 0.71\nB\n0.64 0.64 0.29", "composition_energy": 0.7589999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09556", "zmatrix": "Al\nCo 1 5.2\nF 1 1.9 2 90\nF 1 1.9 3 180 2 164\nF 1 1.8 3 90 4 -100\nF 1 1.8 4 90 3 -42\nF 1 1.8 6 90 5 166", "atoms_params": {}, "local_env": "Immm\nCo (1a) F[Co](F)(F)(F)(F)F\nAl (1c) F[Al](F)(F)(F)(F)F\nF (1d) F[Al].[Al]\nF (2h) F[Al](F)(F)(F)F.F[Co].[Co]\nF (2i) F[Al].[Co]", "cif_p1": "data_AlCoF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 5.22\n_cell_length_c 5.22\n_cell_angle_alpha 74.39\n_cell_angle_beta 70.04\n_cell_angle_gamma 70.04\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCoF5\n_chemical_formula_sum 'Al1 Co1 F5'\n_cell_volume 84.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n F F2 1 0.5 0.79 0.21 1.0\n F F3 1 0.5 0.21 0.79 1.0\n F F4 1 0.74 0.26 0.26 1.0\n F F5 1 0.26 0.74 0.74 1.0\n F F6 1 0.0 0.5 0.5 1.0\n", "composition": "AlCoF5", "crystal_llm_rep": "3.6 5.2 5.2\n74 70 70\nAl\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nF\n0.50 0.79 0.21\nF\n0.50 0.21 0.79\nF\n0.74 0.26 0.26\nF\n0.26 0.74 0.74\nF\n0.00 0.50 0.50", "composition_energy": 0.7690000000000002, "geometry_energy": 0.8571428571428571}, {"mbid": "mb-log-gvrh-09557", "zmatrix": "Sr\nSr 1 4.0\nTa 2 6.8 1 73\nTa 2 3.5 1 55 3 -26\nN 1 2.8 2 45 4 -134\nN 4 2.1 1 54 2 60\nO 1 2.6 5 64 6 119\nO 2 2.6 7 31 5 163\nO 4 2.0 2 48 6 -130\nO 4 2.0 1 48 9 -62", "atoms_params": {}, "local_env": "I4/mcm\nN (2a) [Sr][N]1([Sr])[Ta]2[Sr][Ta]1[Sr]2\nSr (2b) [O][Sr][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nTa (2c) [N][Ta]([O])([O])([O])([O])[N]\nO (4h) O1[Ta]2[Sr][Ta]1[Sr]2", "cif_p1": "data_SrTaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.76\n_cell_length_b 5.76\n_cell_length_c 5.76\n_cell_angle_alpha 88.42\n_cell_angle_beta 120.92\n_cell_angle_gamma 120.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTaNO2\n_chemical_formula_sum 'Sr2 Ta2 N2 O4'\n_cell_volume 132.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.5 0.25 0.75 1.0\n Sr Sr7 1 0.5 0.75 0.25 1.0\n Ta Ta1 1 1.0 0.0 0.0 1.0\n Ta Ta8 1 1.0 0.5 0.5 1.0\n N N0 1 0.0 0.25 0.25 1.0\n N N9 1 1.0 0.75 0.75 1.0\n O O2 1 0.09 0.29 0.79 1.0\n O O3 1 0.5 0.79 0.71 1.0\n O O5 1 0.91 0.71 0.21 1.0\n O O6 1 0.5 0.21 0.29 1.0\n", "composition": "N2O4Sr2Ta2", "crystal_llm_rep": "5.8 5.8 5.8\n88 120 120\nSr\n0.50 0.25 0.75\nSr\n0.50 0.75 0.25\nTa\n1.00 0.00 0.00\nTa\n1.00 0.50 0.50\nN\n0.00 0.25 0.25\nN\n1.00 0.75 0.75\nO\n0.09 0.29 0.79\nO\n0.50 0.79 0.71\nO\n0.91 0.71 0.21\nO\n0.50 0.21 0.29", "composition_energy": 1.01, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09565", "zmatrix": "Tm\nTh 1 3.6\nTh 2 3.6 1 120\nTh 3 3.6 1 30 2 -180", "atoms_params": {}, "local_env": "Pm-3m\nTm (1b) [Th]1234[Th]567[Th]893[Tm]3%1045[Th]45%11[Th@@]%121[Th@]12[Th]283[Th]%1051[Th@]1%11[Th@]6([Th@]74%12)[Th@]921\nTh (3d) [Th]1234[Tm]567[Th]893[Th]3%1045[Th]457[Th@@]76[Tm@@]61[Th@]12[Th@@]28[Tm]831[Th@@]76[Th]%1058[Tm@@]942", "cif_p1": "data_TmTh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.01\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmTh3\n_chemical_formula_sum 'Tm1 Th3'\n_cell_volume 127.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 1.0 0.0 1.0 1.0\n Th Th1 1 1.0 0.5 0.5 1.0\n Th Th2 1 0.5 1.0 0.5 1.0\n Th Th3 1 0.5 0.5 1.0 1.0\n", "composition": "Th3Tm", "crystal_llm_rep": "5.0 5.0 5.0\n89 90 90\nTm\n1.00 0.00 1.00\nTh\n1.00 0.50 0.50\nTh\n0.50 1.00 0.50\nTh\n0.50 0.50 1.00", "composition_energy": 0.08399999999999999, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09570", "zmatrix": "Li\nLi 1 4.7\nMn 2 4.9 1 75\nMn 2 2.8 1 37 3 39\nMn 1 2.8 2 37 4 180\nO 5 2.2 1 88 2 149\nO 3 1.9 4 27 2 -72\nO 5 1.9 2 43 6 -13\nO 4 1.9 1 43 7 13\nO 5 2.0 1 47 4 61\nO 4 2.0 2 47 5 -60", "atoms_params": {}, "local_env": "C2/m\nMn (1c) [O][Mn]([O])([O])([O])([O])[O]\nO (2i) [Li][Mn]O[Mn].[Li][Li].[Mn]\nO (2i) [Li][Mn]O[Mn][Li].[Mn]\nLi (2i) [Li][O].[O].[O].[O].[O].[O]\nO (2i) [Mn]O[Mn].[Li][Mn]\nMn (2i) [O][Mn]([O])([O])([O])[O].[O]", "cif_p1": "data_Li2Mn3O6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.88\n_cell_length_b 5.17\n_cell_length_c 7.44\n_cell_angle_alpha 79.67\n_cell_angle_beta 78.81\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2Mn3O6\n_chemical_formula_sum 'Li2 Mn3 O6'\n_cell_volume 106.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.18 0.07 0.63 1.0\n Li Li1 1 0.82 0.93 0.37 1.0\n Mn Mn2 1 0.0 1.0 1.0 1.0\n Mn Mn3 1 0.65 0.55 0.7 1.0\n Mn Mn4 1 0.35 0.45 0.3 1.0\n O O5 1 0.43 0.12 0.14 1.0\n O O6 1 0.57 0.88 0.86 1.0\n O O7 1 0.91 0.67 0.18 1.0\n O O8 1 0.09 0.33 0.82 1.0\n O O9 1 0.77 0.27 0.45 1.0\n O O10 1 0.23 0.73 0.55 1.0\n", "composition": "Li2Mn3O6", "crystal_llm_rep": "2.9 5.2 7.4\n79 78 89\nLi\n0.18 0.07 0.63\nLi\n0.82 0.93 0.37\nMn\n0.00 1.00 1.00\nMn\n0.65 0.55 0.70\nMn\n0.35 0.45 0.30\nO\n0.43 0.12 0.14\nO\n0.57 0.88 0.86\nO\n0.91 0.67 0.18\nO\n0.09 0.33 0.82\nO\n0.77 0.27 0.45\nO\n0.23 0.73 0.55", "composition_energy": 0.449, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09576", "zmatrix": "Ce\nAl 1 3.5\nAl 2 2.7 1 67\nAl 2 2.7 1 67 3 141\nPt 2 2.6 4 59 1 -69\nPt 2 2.6 3 59 5 41", "atoms_params": {}, "local_env": "P6/mmm\nCe (1a) [Ce]12[Pt]3456[Al@]78[Al@@]95[Pt]5%10%11[Al@@]%124[Al@@]43[Pt]3%1367[Pt]67%141[Al@@]43[Al@]1%14[Pt]342[Al@]7([Al@@]8%136)[Al@]24[Al@@]9%10[Pt]4%112[Al@]13[Al@@]5%124\nPt (2c) [Pt]123[Ce]4567[Al]89%102[Ce]2%11%121[Al]1%1334[Al]34%146[Pt]65[Al]5%1578[Al]789%12[Pt]92[Al]%1113([Pt]%10%13457)[Ce]%146%1589\nAl (3g) [Pt]12345[Al]678[Al]9%101[Ce]1%112[Pt]2%12%134[Ce]436[Ce]368[Pt]8%1479[Al]7952[Al]25%11%12[Ce]%1018[Pt]6%1495[Al]%134372", "cif_p1": "data_CeAl3Pt2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 5.47\n_cell_length_c 5.47\n_cell_angle_alpha 120.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeAl3Pt2\n_chemical_formula_sum 'Ce1 Al3 Pt2'\n_cell_volume 109.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.5 0.0 0.5 1.0\n Al Al3 1 0.5 0.5 0.0 1.0\n Pt Pt4 1 0.0 0.67 0.33 1.0\n Pt Pt5 1 0.0 0.33 0.67 1.0\n", "composition": "Al3CePt2", "crystal_llm_rep": "4.2 5.5 5.5\n119 90 90\nCe\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nAl\n0.50 0.00 0.50\nAl\n0.50 0.50 0.00\nPt\n0.00 0.67 0.33\nPt\n0.00 0.33 0.67", "composition_energy": 1.6880000000000002, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-09578", "zmatrix": "Er\nEr 1 3.7\nSn 1 3.2 2 58\nSn 1 3.4 3 89 2 -136\nAu 3 2.8 2 57 1 -86\nAu 4 2.8 3 38 1 92", "atoms_params": {}, "local_env": "P6_3mc\nEr (2a) [Er]12[Au]3[Sn@]45[Au]2[Sn@@]26[Au]1[Sn@@]13[Er]3752[Au]254[Sn]4[Au]867[Er]6754[Au]13([Sn]26)[Sn]87\nSn (2b) [Er]12[Au]345[Er@@]62[Au]271[Sn@@]15[Au@]56[Er@@]64[Er]3[Au]316[Er]2[Er@@]753\nAu (2b) [Er]12[Er@@]34[Sn@]51[Er]1[Er]6[Sn@]74[Au]4856[Sn@@]23[Er]2[Er@@]74[Sn@@]182", "cif_p1": "data_ErSnAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 7.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ErSnAu\n_chemical_formula_sum 'Er2 Sn2 Au2'\n_cell_volume 141.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er2 1 0.0 0.0 0.48 1.0\n Er Er3 1 0.0 0.0 0.98 1.0\n Sn Sn0 1 0.33 0.67 0.71 1.0\n Sn Sn1 1 0.67 0.33 0.21 1.0\n Au Au4 1 0.67 0.33 0.81 1.0\n Au Au5 1 0.33 0.67 0.31 1.0\n", "composition": "Au2Er2Sn2", "crystal_llm_rep": "4.7 4.7 7.4\n90 90 120\nEr\n0.00 0.00 0.48\nEr\n0.00 0.00 0.98\nSn\n0.33 0.67 0.71\nSn\n0.67 0.33 0.21\nAu\n0.67 0.33 0.81\nAu\n0.33 0.67 0.31", "composition_energy": 1.2259999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09583", "zmatrix": "Br\nBr 1 3.7\nBr 1 5.3 2 91\nBr 2 5.3 1 91 3 -180\nBr 2 3.9 1 65 3 45\nBr 1 3.9 2 133 4 -24\nBr 1 2.7 2 59 4 0\nBr 1 3.2 3 47 5 96\nO 5 1.9 2 71 3 -56\nO 6 1.9 7 33 1 -172\nO 7 1.9 2 34 1 -137\nO 8 1.9 1 34 3 43", "atoms_params": {}, "local_env": "Pna2_1\nO (4a) BrOBr\nBr (4a) [O]Br\nBr (4a) [O]Br.[Br]", "cif_p1": "data_Br2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 7.09\n_cell_length_c 10.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Br2O\n_chemical_formula_sum 'Br8 O4'\n_cell_volume 320.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Br Br4 1 0.62 0.32 0.51 1.0\n Br Br5 1 0.38 0.82 0.49 1.0\n Br Br6 1 0.88 0.32 0.01 1.0\n Br Br7 1 0.12 0.82 0.99 1.0\n Br Br8 1 0.07 0.5 0.22 1.0\n Br Br9 1 0.93 0.0 0.78 1.0\n Br Br10 1 0.43 0.5 0.72 1.0\n Br Br11 1 0.57 0.0 0.28 1.0\n O O0 1 0.31 0.7 0.14 1.0\n O O1 1 0.69 0.2 0.86 1.0\n O O2 1 0.19 0.7 0.64 1.0\n O O3 1 0.81 0.2 0.36 1.0\n", "composition": "Br8O4", "crystal_llm_rep": "4.3 7.1 10.4\n90 90 90\nBr\n0.62 0.32 0.51\nBr\n0.38 0.82 0.49\nBr\n0.88 0.32 0.01\nBr\n0.12 0.82 0.99\nBr\n0.07 0.50 0.22\nBr\n0.93 0.00 0.78\nBr\n0.43 0.50 0.72\nBr\n0.57 0.00 0.28\nO\n0.31 0.70 0.14\nO\n0.69 0.20 0.86\nO\n0.19 0.70 0.64\nO\n0.81 0.20 0.36", "composition_energy": 2.2479999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09587", "zmatrix": "Tl\nCo 1 3.9\nCo 2 2.7 1 70\nSe 2 2.3 3 54 1 -68\nSe 3 2.3 2 54 4 -180", "atoms_params": {}, "local_env": "I4/mmm\nTl (1a) [Se].[Se].[Se].[Se].[Se].[Se].[Se].[Se].[Tl].[Tl].[Tl].[Tl].[Tl]\nCo (2d) [Co][Se][Co][Co]12([Se][Co])[Se][Co]2[Se]1\nSe (2e) [Co]1[Co][Co]2[Co]1[Se]2", "cif_p1": "data_Tl(CoSe)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 7.34\n_cell_angle_alpha 105.27\n_cell_angle_beta 105.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl(CoSe)2\n_chemical_formula_sum 'Tl1 Co2 Se2'\n_cell_volume 101.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl4 1 0.0 0.0 0.0 1.0\n Co Co0 1 0.25 0.75 0.5 1.0\n Co Co1 1 0.75 0.25 0.5 1.0\n Se Se2 1 0.65 0.65 0.31 1.0\n Se Se3 1 0.35 0.35 0.69 1.0\n", "composition": "Co2Se2Tl", "crystal_llm_rep": "3.9 3.9 7.3\n105 105 89\nTl\n0.00 0.00 0.00\nCo\n0.25 0.75 0.50\nCo\n0.75 0.25 0.50\nSe\n0.65 0.65 0.31\nSe\n0.35 0.35 0.69", "composition_energy": 1.29, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09589", "zmatrix": "V\nV 1 4.7\nCu 2 3.4 1 57\nCu 3 2.8 2 66 1 -73\nO 1 3.4 4 75 2 -76\nO 2 1.7 5 21 4 -108\nO 1 1.7 3 33 4 -180\nO 1 1.7 5 50 4 24\nO 1 2.0 8 97 7 -100\nO 3 1.9 7 86 2 -74\nO 2 1.7 10 50 6 -74\nO 4 1.9 3 40 2 -13", "atoms_params": {}, "local_env": "Imma\nCu (2c) [O][Cu]([O])([O])[O]\nV (2e) [O][V]([O])([O])([O])([O])[O]\nO (4h) [Cu]O[Cu].[V]\nO (4i) [V]O[V]", "cif_p1": "data_VCuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 5.82\n_cell_angle_alpha 115.45\n_cell_angle_beta 121.67\n_cell_angle_gamma 92.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCuO4\n_chemical_formula_sum 'V2 Cu2 O8'\n_cell_volume 141.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V8 1 0.72 0.47 0.25 1.0\n V V9 1 0.28 0.53 0.75 1.0\n Cu Cu10 1 0.5 0.0 0.5 1.0\n Cu Cu11 1 0.0 0.0 0.0 1.0\n O O0 1 0.23 0.79 0.06 1.0\n O O1 1 0.17 0.66 0.51 1.0\n O O2 1 0.83 0.34 0.49 1.0\n O O3 1 0.35 0.34 0.01 1.0\n O O4 1 0.77 0.83 0.56 1.0\n O O5 1 0.77 0.21 0.94 1.0\n O O6 1 0.65 0.66 0.99 1.0\n O O7 1 0.23 0.17 0.44 1.0\n", "composition": "Cu2O8V2", "crystal_llm_rep": "5.8 5.8 5.8\n115 121 92\nV\n0.72 0.47 0.25\nV\n0.28 0.53 0.75\nCu\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00\nO\n0.23 0.79 0.06\nO\n0.17 0.66 0.51\nO\n0.83 0.34 0.49\nO\n0.35 0.34 0.01\nO\n0.77 0.83 0.56\nO\n0.77 0.21 0.94\nO\n0.65 0.66 0.99\nO\n0.23 0.17 0.44", "composition_energy": 0.522, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09598", "zmatrix": "Li\nV 1 3.9\nF 2 4.3 1 92\nF 2 1.8 1 53 3 -20\nF 1 1.9 4 72 2 -97\nF 3 2.9 4 64 2 -104\nF 1 1.9 5 111 6 46\nF 1 1.9 5 100 7 117", "atoms_params": {}, "local_env": "Cm\nF (1a) F[V]\nV (1a) F[V](F)(F)(F)(F)F\nF (1a) F[V](F)(F)(F)F.[Li]\nLi (1a) [Li]F.[F].[F]\nF (2b) F[V]\nF (2b) F[V](F)(F)(F)F.[Li]", "cif_p1": "data_LiVF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.61\n_cell_length_c 4.84\n_cell_angle_alpha 106.31\n_cell_angle_beta 90.01\n_cell_angle_gamma 119.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVF6\n_chemical_formula_sum 'Li1 V1 F6'\n_cell_volume 122.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.63 0.26 0.62 1.0\n V V1 1 0.0 0.01 0.01 1.0\n F F2 1 0.17 0.87 0.18 1.0\n F F3 1 0.17 0.33 0.3 1.0\n F F4 1 0.31 0.15 0.82 1.0\n F F5 1 0.7 0.87 0.18 1.0\n F F6 1 0.83 0.67 0.7 1.0\n F F7 1 0.84 0.15 0.82 1.0\n", "composition": "F6LiV", "crystal_llm_rep": "5.4 5.6 4.8\n106 90 119\nLi\n0.63 0.26 0.62\nV\n0.00 0.01 0.01\nF\n0.17 0.87 0.18\nF\n0.17 0.33 0.30\nF\n0.31 0.15 0.82\nF\n0.70 0.87 0.18\nF\n0.83 0.67 0.70\nF\n0.84 0.15 0.82", "composition_energy": 0.34099999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09601", "zmatrix": "Ag\nPt 1 2.8\nPt 2 2.8 1 60\nPt 3 2.8 1 60 2 71", "atoms_params": {}, "local_env": "Pm-3m\nAg (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Ag]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pt@]123[Ag@@]45[Pt@]62[Pt]278[Pt@]91[Ag]1%103[Pt]3%115[Pt@@]54[Ag]467[Pt]68%10%11[Pt]713[Ag@@]29[Pt]5467", "cif_p1": "data_AgPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgPt3\n_chemical_formula_sum 'Ag1 Pt3'\n_cell_volume 64.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", "composition": "AgPt3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAg\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", "composition_energy": 0.276, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09611", "zmatrix": "Ti\nTi 1 3.4\nCr 1 3.3 2 94\nTe 1 2.7 3 54 2 34\nTe 2 2.7 1 52 4 -180\nTe 1 2.9 5 87 3 118\nTe 2 2.9 4 87 5 -170", "atoms_params": {}, "local_env": "C2/m\nCr (1a) [Te][Cr]([Te])([Te])([Te])([Te])[Te]\nTi (2i) [Te][Ti]([Te])([Te])([Te])([Te])[Te]\nTe (2i) [Ti][Cr][Te][Cr][Ti].[Ti]\nTe (2i) [Ti][Ti]1([Ti])[Te][Cr]1.[Te]", "cif_p1": "data_Ti2CrTe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 6.89\n_cell_length_c 7.46\n_cell_angle_alpha 116.12\n_cell_angle_beta 104.91\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti2CrTe4\n_chemical_formula_sum 'Ti2 Cr1 Te4'\n_cell_volume 169.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.25 0.3 0.51 1.0\n Ti Ti1 1 0.75 0.7 0.49 1.0\n Cr Cr2 1 0.0 0.0 0.0 1.0\n Te Te3 1 0.11 0.45 0.21 1.0\n Te Te4 1 0.89 0.55 0.79 1.0\n Te Te5 1 0.36 0.03 0.73 1.0\n Te Te6 1 0.64 0.97 0.27 1.0\n", "composition": "CrTe4Ti2", "crystal_llm_rep": "3.8 6.9 7.5\n116 104 90\nTi\n0.25 0.30 0.51\nTi\n0.75 0.70 0.49\nCr\n0.00 0.00 0.00\nTe\n0.11 0.45 0.21\nTe\n0.89 0.55 0.79\nTe\n0.36 0.03 0.73\nTe\n0.64 0.97 0.27", "composition_energy": 1.641, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09612", "zmatrix": "Er\nEr 1 9.0\nEr 1 3.8 2 44\nEr 2 3.8 3 67 1 0\nEr 3 3.2 2 16 4 75\nEr 4 3.2 5 58 1 19\nO 6 2.2 3 26 5 66\nO 5 2.2 4 26 6 -66\nO 2 2.2 5 32 8 -166\nO 1 2.2 6 32 7 166\nO 1 2.2 3 31 7 -180\nO 2 2.2 4 31 8 180\nO 4 2.7 6 91 12 180\nO 3 2.4 5 49 7 -107\nO 4 2.4 6 49 8 107", "atoms_params": {}, "local_env": "C2/m\nO (1a) O1[Er][Er]2[Er][Er]([Er]1)[Er]2\nO (2i) O1[Er]2[Er]1O2.[Er]O[Er]\nO (2i) [Er]O[Er].[Er]O[Er]\nO (2i) [Er]O[Er]1O[Er][Er]O1\nO (2i) [Er]O[Er]O[Er].[Er]O[Er]\nEr (2i) [O][Er]([O])([O])([O])([O])[O]\nEr (2i) [O][Er]([O])([O])([O])([O])[O].[O]\nEr (2i) [O][Er]([O])([O])([O])([O])[O].[O]", "cif_p1": "data_Er2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46\n_cell_length_b 7.19\n_cell_length_c 8.57\n_cell_angle_alpha 100.07\n_cell_angle_beta 90.0\n_cell_angle_gamma 103.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Er2O3\n_chemical_formula_sum 'Er6 O9'\n_cell_volume 203.32\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Er Er9 1 0.53 0.06 0.81 1.0\n Er Er10 1 0.47 0.94 0.19 1.0\n Er Er11 1 0.81 0.62 0.86 1.0\n Er Er12 1 0.19 0.38 0.14 1.0\n Er Er13 1 0.86 0.73 0.51 1.0\n Er Er14 1 0.14 0.27 0.49 1.0\n O O0 1 0.71 0.41 0.62 1.0\n O O1 1 0.29 0.59 0.38 1.0\n O O2 1 0.97 0.94 0.34 1.0\n O O3 1 0.03 0.06 0.66 1.0\n O O4 1 0.67 0.35 0.97 1.0\n O O5 1 0.33 0.65 0.03 1.0\n O O6 1 0.0 0.0 0.0 1.0\n O O7 1 0.37 0.74 0.72 1.0\n O O8 1 0.63 0.26 0.28 1.0\n", "composition": "Er6O9", "crystal_llm_rep": "3.5 7.2 8.6\n100 90 103\nEr\n0.53 0.06 0.81\nEr\n0.47 0.94 0.19\nEr\n0.81 0.62 0.86\nEr\n0.19 0.38 0.14\nEr\n0.86 0.73 0.51\nEr\n0.14 0.27 0.49\nO\n0.71 0.41 0.62\nO\n0.29 0.59 0.38\nO\n0.97 0.94 0.34\nO\n0.03 0.06 0.66\nO\n0.67 0.35 0.97\nO\n0.33 0.65 0.03\nO\n0.00 0.00 0.00\nO\n0.37 0.74 0.72\nO\n0.63 0.26 0.28", "composition_energy": 0.5820000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09622", "zmatrix": "Al\nAl 1 5.0\nH 1 2.6 2 37\nH 2 2.6 3 66 1 0\nO 2 1.9 3 65 4 -114\nO 1 1.9 4 65 3 114\nO 5 2.5 2 101 3 -157\nO 6 2.5 1 101 4 157", "atoms_params": {}, "local_env": "P2_1/m\nO (2e) [Al]O[Al].[Al].[Al]\nH (2e) [OH]\nO (2e) [OH]\nAl (2e) [O][Al]([O])([O])([O])([O])[O]", "cif_p1": "data_AlHO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.48\n_cell_length_b 6.33\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 26.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlHO2\n_chemical_formula_sum 'Al2 H2 O4'\n_cell_volume 68.22\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.7 0.67 0.25 1.0\n Al Al1 1 0.3 0.33 0.75 1.0\n H H2 1 0.05 0.96 0.25 1.0\n H H3 1 0.95 0.04 0.75 1.0\n O O4 1 0.28 0.3 0.25 1.0\n O O5 1 0.72 0.7 0.75 1.0\n O O6 1 0.12 0.05 0.25 1.0\n O O7 1 0.88 0.95 0.75 1.0\n", "composition": "Al2H2O4", "crystal_llm_rep": "6.5 6.3 3.8\n90 90 26\nAl\n0.70 0.67 0.25\nAl\n0.30 0.33 0.75\nH\n0.05 0.96 0.25\nH\n0.95 0.04 0.75\nO\n0.28 0.30 0.25\nO\n0.72 0.70 0.75\nO\n0.12 0.05 0.25\nO\n0.88 0.95 0.75", "composition_energy": 1.3380000000000003, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-09625", "zmatrix": "Nb\nNb 1 4.8\nNb 2 3.4 1 45\nNb 1 3.4 2 45 3 180\nNb 3 3.0 2 61 1 105\nNb 2 3.0 4 61 5 53\nNb 1 3.0 3 61 5 46\nNb 4 3.0 1 61 6 53\nSi 4 2.7 2 51 1 36\nSi 9 2.5 2 62 4 65\nNi 1 2.6 7 103 9 -117\nNi 11 2.5 7 32 1 119", "atoms_params": {}, "local_env": "P4/mcc\nNi (2a) [Nb]12345[Nb]6789[Nb]%10%112[Ni]2%121[Nb]1%133[Nb]346[Ni]468[Ni]8572[Nb]2%11%121[Nb]9%104[Nb]%133682\nSi (2c) [Nb]12345[Si]6789[Nb]%10%11%121[Nb]1%132[Nb]2%143[Si]356[Nb]54%10[Nb]4723[Nb]28%115[Si]9%121[Nb]%13%1442\nNb (8m) [Nb]12345[Si@]67[Si@@]81[Nb]19%104[Ni]4%11%125[Ni]5%13%142[Nb]27([Nb@]76[Nb]6%15%163[Nb@]81[Nb]%10%12%16[Nb]%11%14%15[Nb]%13276)[Nb@@]945", "cif_p1": "data_Nb4SiNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 6.26\n_cell_length_c 6.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb4SiNi\n_chemical_formula_sum 'Nb8 Si2 Ni2'\n_cell_volume 194.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb4 1 0.5 0.16 0.34 1.0\n Nb Nb5 1 0.5 0.84 0.66 1.0\n Nb Nb6 1 0.5 0.66 0.16 1.0\n Nb Nb7 1 0.5 0.34 0.84 1.0\n Nb Nb8 1 0.0 0.84 0.34 1.0\n Nb Nb9 1 0.0 0.66 0.84 1.0\n Nb Nb10 1 0.0 0.34 0.16 1.0\n Nb Nb11 1 0.0 0.16 0.66 1.0\n Si Si0 1 0.75 0.5 0.5 1.0\n Si Si1 1 0.25 0.5 0.5 1.0\n Ni Ni2 1 0.75 0.0 0.0 1.0\n Ni Ni3 1 0.25 0.0 0.0 1.0\n", "composition": "Nb8Ni2Si2", "crystal_llm_rep": "5.0 6.3 6.3\n90 90 90\nNb\n0.50 0.16 0.34\nNb\n0.50 0.84 0.66\nNb\n0.50 0.66 0.16\nNb\n0.50 0.34 0.84\nNb\n0.00 0.84 0.34\nNb\n0.00 0.66 0.84\nNb\n0.00 0.34 0.16\nNb\n0.00 0.16 0.66\nSi\n0.75 0.50 0.50\nSi\n0.25 0.50 0.50\nNi\n0.75 0.00 0.00\nNi\n0.25 0.00 0.00", "composition_energy": 0.7727572815533981, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09636", "zmatrix": "Li\nLi 1 3.4\nSc 2 4.3 1 90\nSc 3 3.4 1 52 2 180\nI 1 3.0 4 91 2 -124\nI 4 3.0 1 44 5 92\nI 1 3.0 6 92 5 -92\nI 3 3.0 4 56 1 29\nI 1 3.0 2 56 5 58\nI 2 3.0 1 56 7 -58", "atoms_params": {}, "local_env": "P-6c2\nSc (2a) I[Sc](I)(I)I.[Sc]I.[Sc]I\nLi (2c) [Li]I.[Li]I.[Li]I.[I].[I].[I]\nI (6k) I[Sc][Sc](I)I.[Li].[Li]", "cif_p1": "data_LiScI3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.49\n_cell_length_b 7.49\n_cell_length_c 6.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScI3\n_chemical_formula_sum 'Li2 Sc2 I6'\n_cell_volume 325.36\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.5 1.0\n Li Li1 1 0.33 0.67 0.0 1.0\n Sc Sc2 1 0.0 0.0 0.0 1.0\n Sc Sc3 1 0.0 0.0 0.5 1.0\n I I4 1 0.67 0.67 0.75 1.0\n I I5 1 0.0 0.33 0.75 1.0\n I I6 1 0.33 1.0 0.75 1.0\n I I7 1 0.33 0.33 0.25 1.0\n I I8 1 0.67 1.0 0.25 1.0\n I I9 1 0.0 0.67 0.25 1.0\n", "composition": "I6Li2Sc2", "crystal_llm_rep": "7.5 7.5 6.7\n90 90 120\nLi\n0.33 0.67 0.50\nLi\n0.33 0.67 0.00\nSc\n0.00 0.00 0.00\nSc\n0.00 0.00 0.50\nI\n0.67 0.67 0.75\nI\n0.00 0.33 0.75\nI\n0.33 1.00 0.75\nI\n0.33 0.33 0.25\nI\n0.67 1.00 0.25\nI\n0.00 0.67 0.25", "composition_energy": 2.122, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09643", "zmatrix": "Si\nSi 1 3.9\nNi 1 2.4 2 35\nNi 2 2.4 1 35 3 180", "atoms_params": {}, "local_env": "Pmmn\nSi (2a) [Si]1[Ni]2[Si]3456[Ni]781[Si][Ni]6[Ni]23([Ni]4[Si]8)[Ni]5[Si]7\nNi (2a) [Si][Ni]1234[Si][Ni][Si]4([Ni][Si]1)([Ni][Si]2)[Ni][Si]3", "cif_p1": "data_SiNi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 3.24\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiNi\n_chemical_formula_sum 'Si2 Ni2'\n_cell_volume 46.63\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.25 0.25 0.84 1.0\n Si Si1 1 0.75 0.75 0.16 1.0\n Ni Ni2 1 0.25 0.25 0.34 1.0\n Ni Ni3 1 0.75 0.75 0.66 1.0\n", "composition": "Ni2Si2", "crystal_llm_rep": "3.1 3.2 4.7\n90 90 90\nSi\n0.25 0.25 0.84\nSi\n0.75 0.75 0.16\nNi\n0.25 0.25 0.34\nNi\n0.75 0.75 0.66", "composition_energy": 0.3007572815533981, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09645", "zmatrix": "V\nV 1 3.2\nV 1 3.3 2 69\nNi 2 3.3 1 69 3 180\nO 3 2.0 1 127 2 180\nO 3 2.0 1 36 5 0\nO 3 1.8 5 99 2 0\nO 2 1.8 3 14 1 0\nO 1 1.7 4 12 2 0\nO 2 1.6 8 104 7 0\nO 2 2.0 4 41 9 -180\nO 4 2.1 11 94 9 180", "atoms_params": {}, "local_env": "Cm\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nV (1a) [O][V]([O])([O])([O])([O])[O]\nO (1a) [O][V]O[V][O].[V]\nO (1a) [V]1O[V]O[V]O1.[Ni]\nO (1a) [V]O[Ni]\nO (1a) [V]O[Ni].[V]\nO (1a) [V]O[V]\nO (1a) [V]O[V].[Ni]\nO (1a) [V]O[V].[Ni]O[Ni]\nO (1a) [V]O[V].[V]", "cif_p1": "data_V3NiO8\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.36\n_cell_length_b 6.36\n_cell_length_c 6.46\n_cell_angle_alpha 73.86\n_cell_angle_beta 106.14\n_cell_angle_gamma 145.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3NiO8\n_chemical_formula_sum 'V3 Ni1 O8'\n_cell_volume 141.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.4 0.6 0.28 1.0\n V V1 1 0.6 0.4 0.72 1.0\n V V2 1 0.29 0.71 0.7 1.0\n Ni Ni3 1 0.7 0.3 0.31 1.0\n O O4 1 0.13 0.87 0.69 1.0\n O O5 1 0.25 0.75 0.37 1.0\n O O6 1 0.36 0.64 0.99 1.0\n O O7 1 0.45 0.55 0.64 1.0\n O O8 1 0.55 0.45 0.35 1.0\n O O9 1 0.63 0.37 0.99 1.0\n O O10 1 0.76 0.24 0.66 1.0\n O O11 1 0.88 0.12 0.29 1.0\n", "composition": "NiO8V3", "crystal_llm_rep": "6.4 6.4 6.5\n73 106 145\nV\n0.40 0.60 0.28\nV\n0.60 0.40 0.72\nV\n0.29 0.71 0.70\nNi\n0.70 0.30 0.31\nO\n0.13 0.87 0.69\nO\n0.25 0.75 0.37\nO\n0.36 0.64 0.99\nO\n0.45 0.55 0.64\nO\n0.55 0.45 0.35\nO\n0.63 0.37 0.99\nO\n0.76 0.24 0.66\nO\n0.88 0.12 0.29", "composition_energy": 0.5429999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09650", "zmatrix": "Ge\nGe 1 3.9\nGe 2 3.9 1 60\nAs 3 4.4 2 64 1 -102\nAs 1 2.5 2 39 3 44\nAs 3 2.5 4 62 5 142\nAs 2 2.5 6 50 4 83", "atoms_params": {}, "local_env": "P-43m\nGe (3d) [As][Ge]([As])([As])[As]\nAs (4e) [Ge][As]([Ge])[Ge].[As].[As].[As]", "cif_p1": "data_Ge3As4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 5.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge3As4\n_chemical_formula_sum 'Ge3 As4'\n_cell_volume 167.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.0 0.5 1.0\n Ge Ge2 1 0.0 0.5 0.5 1.0\n As As3 1 0.72 0.72 0.22 1.0\n As As4 1 0.28 0.28 0.22 1.0\n As As5 1 0.28 0.72 0.78 1.0\n As As6 1 0.72 0.28 0.78 1.0\n", "composition": "As4Ge3", "crystal_llm_rep": "5.5 5.5 5.5\n90 90 90\nGe\n0.00 0.00 0.00\nGe\n0.50 0.00 0.50\nGe\n0.00 0.50 0.50\nAs\n0.72 0.72 0.22\nAs\n0.28 0.28 0.22\nAs\n0.28 0.72 0.78\nAs\n0.72 0.28 0.78", "composition_energy": 2.373, "geometry_energy": 0.8571428571428571}, {"mbid": "mb-log-gvrh-09652", "zmatrix": "Sr\nSr 1 5.7\nSr 1 3.6 2 37\nSr 1 3.6 3 106 2 180\nZn 1 3.3 2 34 3 121\nZn 3 3.3 1 108 4 0\nZn 6 3.1 3 62 1 -35\nZn 5 3.1 1 62 2 36\nZn 7 2.8 4 66 6 -114\nZn 7 2.8 5 30 1 -131\nZn 6 3.1 7 60 3 -72\nZn 5 3.1 8 60 1 -72", "atoms_params": {}, "local_env": "P6_3/mmc\nZn (2a) [Sr]1[Zn@]23[Zn]456[Zn]7892[Zn]2%1034[Zn]31([Sr]5)([Sr]6)[Zn]2([Zn@@]%103[Sr]7)([Sr]8)[Sr]9\nSr (4f) [Zn][Zn]1[Zn]2[Zn]1[Sr][Zn]1[Zn]3[Zn]1[Sr][Zn@]14[Zn@]([Sr]2)([Sr]1)[Zn]4[Zn][Sr][Zn]3\nZn (6h) [Zn]1[Sr][Zn]2([Sr]1)[Sr][Zn]134[Sr][Zn]5674[Zn]4([Sr]2)([Zn@]15[Zn@]364)[Sr]7", "cif_p1": "data_SrZn2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.94\n_cell_length_b 5.94\n_cell_length_c 9.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZn2\n_chemical_formula_sum 'Sr4 Zn8'\n_cell_volume 276.87\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr8 1 0.33 0.67 0.45 1.0\n Sr Sr9 1 0.67 0.33 0.95 1.0\n Sr Sr10 1 0.67 0.33 0.55 1.0\n Sr Sr11 1 0.33 0.67 0.05 1.0\n Zn Zn0 1 0.16 0.31 0.75 1.0\n Zn Zn1 1 0.84 0.16 0.25 1.0\n Zn Zn2 1 0.31 0.16 0.25 1.0\n Zn Zn3 1 0.69 0.84 0.75 1.0\n Zn Zn4 1 0.0 0.0 0.0 1.0\n Zn Zn5 1 0.0 0.0 0.5 1.0\n Zn Zn6 1 0.84 0.69 0.25 1.0\n Zn Zn7 1 0.16 0.84 0.75 1.0\n", "composition": "Sr4Zn8", "crystal_llm_rep": "5.9 5.9 9.1\n90 90 119\nSr\n0.33 0.67 0.45\nSr\n0.67 0.33 0.95\nSr\n0.67 0.33 0.55\nSr\n0.33 0.67 0.05\nZn\n0.16 0.31 0.75\nZn\n0.84 0.16 0.25\nZn\n0.31 0.16 0.25\nZn\n0.69 0.84 0.75\nZn\n0.00 0.00 0.00\nZn\n0.00 0.00 0.50\nZn\n0.84 0.69 0.25\nZn\n0.16 0.84 0.75", "composition_energy": 1.9320000000000008, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09656", "zmatrix": "Ti\nGa 1 2.8\nGa 2 2.7 1 132\nGa 1 2.8 2 63 3 -56\nGa 4 2.7 3 48 2 180\nGa 2 2.8 4 58 1 -76\nNi 3 2.5 5 53 2 48", "atoms_params": {}, "local_env": "P4/mmm\nTi (1a) [Ga][Ga]1[Ga]2[Ga]3[Ga][Ti]4562[Ga]1[Ga]1[Ga]5[Ga]([Ga]34)[Ga]61.[Ga]\nNi (1b) [Ga][Ga][Ni]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (1c) [Ga]1[Ti@]23[Ga][Ti@@]41[Ga][Ti@]15[Ga]4[Ga]4[Ga]3[Ti@@]([Ga]2)([Ga]1)[Ga]54\nGa (4i) [Ga]12[Ga]3[Ti]452[Ni]263[Ga]5[Ga]4[Ga]3[Ti]4[Ga]1[Ni]134[Ga]2[Ga]61", "cif_p1": "data_TiGa5Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 6.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGa5Ni\n_chemical_formula_sum 'Ti1 Ga5 Ni1'\n_cell_volume 110.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.0 0.5 0.29 1.0\n Ga Ga2 1 0.0 0.5 0.71 1.0\n Ga Ga3 1 0.5 0.0 0.29 1.0\n Ga Ga4 1 0.5 0.0 0.71 1.0\n Ga Ga5 1 0.5 0.5 0.0 1.0\n Ni Ni6 1 0.0 0.0 0.5 1.0\n", "composition": "Ga5NiTi", "crystal_llm_rep": "4.1 4.1 6.4\n90 90 90\nTi\n0.00 0.00 0.00\nGa\n0.00 0.50 0.29\nGa\n0.00 0.50 0.71\nGa\n0.50 0.00 0.29\nGa\n0.50 0.00 0.71\nGa\n0.50 0.50 0.00\nNi\n0.00 0.00 0.50", "composition_energy": 2.107, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09662", "zmatrix": "K\nK 1 3.4\nCo 2 3.4 1 73\nCo 1 3.4 3 53 2 -96\nO 1 3.2 4 105 3 90\nO 4 1.9 2 34 1 -104\nO 3 1.9 1 34 2 -104\nO 3 1.9 2 53 7 130", "atoms_params": {}, "local_env": "I-42d\nK (2a) [O][K].[O].[O].[O].[O].[O].[O].[O]\nCo (2b) [O][Co]([O])([O])[O]\nO (4d) [Co]O[Co]", "cif_p1": "data_KCoO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.53\n_cell_length_b 5.53\n_cell_length_c 5.53\n_cell_angle_alpha 96.22\n_cell_angle_beta 116.48\n_cell_angle_gamma 116.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCoO2\n_chemical_formula_sum 'K2 Co2 O4'\n_cell_volume 125.03\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K4 1 0.5 0.25 0.75 1.0\n K K5 1 1.0 0.5 0.5 1.0\n Co Co6 1 0.5 0.75 0.25 1.0\n Co Co7 1 0.0 0.0 0.0 1.0\n O O0 1 0.12 0.38 0.99 1.0\n O O1 1 0.38 0.01 0.13 1.0\n O O2 1 0.62 0.74 0.63 1.0\n O O3 1 0.88 0.87 0.26 1.0\n", "composition": "Co2K2O4", "crystal_llm_rep": "5.5 5.5 5.5\n96 116 116\nK\n0.50 0.25 0.75\nK\n1.00 0.50 0.50\nCo\n0.50 0.75 0.25\nCo\n0.00 0.00 0.00\nO\n0.12 0.38 0.99\nO\n0.38 0.01 0.13\nO\n0.62 0.74 0.63\nO\n0.88 0.87 0.26", "composition_energy": 0.338, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09666", "zmatrix": "Ga\nGa 1 4.0\nBi 1 3.3 2 58\nBi 1 3.6 2 61 3 84\nO 3 2.5 2 82 4 -102\nO 2 2.0 5 36 3 126\nO 2 2.0 1 14 3 38\nO 3 2.3 4 36 5 46\nO 1 2.0 3 43 8 -57\nO 1 2.0 4 42 7 -116", "atoms_params": {}, "local_env": "R3c\nBi (2a) [O][Bi]([O])[O].[O].[O].[O]\nGa (2a) [O][Ga]([O])[O].[O].[O].[O]\nO (6b) [Ga]O[Ga][Bi].[Bi]", "cif_p1": "data_GaBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.58\n_cell_length_c 5.58\n_cell_angle_alpha 60.0\n_cell_angle_beta 60.33\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaBiO3\n_chemical_formula_sum 'Ga2 Bi2 O6'\n_cell_volume 125.05\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.47 0.49 0.02 1.0\n Ga Ga1 1 0.97 0.99 0.02 1.0\n Bi Bi2 1 0.64 0.21 0.57 1.0\n Bi Bi3 1 0.14 0.71 0.57 1.0\n O O4 1 0.77 0.27 0.91 1.0\n O O5 1 0.77 0.82 0.5 1.0\n O O6 1 0.77 0.68 0.05 1.0\n O O7 1 0.27 0.32 0.91 1.0\n O O8 1 0.27 0.18 0.5 1.0\n O O9 1 0.27 0.77 0.05 1.0\n", "composition": "Bi2Ga2O6", "crystal_llm_rep": "5.6 5.6 5.6\n59 60 89\nGa\n0.47 0.49 0.02\nGa\n0.97 0.99 0.02\nBi\n0.64 0.21 0.57\nBi\n0.14 0.71 0.57\nO\n0.77 0.27 0.91\nO\n0.77 0.82 0.50\nO\n0.77 0.68 0.05\nO\n0.27 0.32 0.91\nO\n0.27 0.18 0.50\nO\n0.27 0.77 0.05", "composition_energy": 2.226, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09668", "zmatrix": "Ac\nAc 1 3.9\nAc 1 3.9 2 60\nAc 2 3.9 1 90 3 126\nAc 4 3.9 1 45 2 -180\nAc 5 3.9 4 60 2 126\nPr 1 3.9 3 60 2 70\nPr 6 3.9 5 60 4 -70", "atoms_params": {}, "local_env": "P6_3/mmc\nPr (2d) [Ac]1234[Ac]567[Ac]891[Pr]1%1045[Ac]45%11[Ac@@]%122[Ac@@]34[Ac@]27[Ac@]36[Ac@]48[Ac@]9%12[Ac]154[Ac]%10%1123\nAc (6h) [Pr@@]123[Ac@]45[Ac@@]61[Ac@@]17[Ac@@]85[Ac]59%10[Ac]%1134[Ac]34%125[Ac]5%132[Pr]613[Ac]%12%13([Pr]9%1145)[Pr@]78%10", "cif_p1": "data_Ac3Pr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.89\n_cell_length_b 7.89\n_cell_length_c 6.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ac3Pr\n_chemical_formula_sum 'Ac6 Pr2'\n_cell_volume 343.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ac Ac0 1 0.17 0.34 0.25 1.0\n Ac Ac1 1 0.66 0.83 0.25 1.0\n Ac Ac2 1 0.17 0.83 0.25 1.0\n Ac Ac3 1 0.83 0.66 0.75 1.0\n Ac Ac4 1 0.34 0.17 0.75 1.0\n Ac Ac5 1 0.83 0.17 0.75 1.0\n Pr Pr6 1 0.33 0.67 0.75 1.0\n Pr Pr7 1 0.67 0.33 0.25 1.0\n", "composition": "Ac6Pr2", "crystal_llm_rep": "7.9 7.9 6.4\n90 90 119\nAc\n0.17 0.34 0.25\nAc\n0.66 0.83 0.25\nAc\n0.17 0.83 0.25\nAc\n0.83 0.66 0.75\nAc\n0.34 0.17 0.75\nAc\n0.83 0.17 0.75\nPr\n0.33 0.67 0.75\nPr\n0.67 0.33 0.25", "composition_energy": 0.21800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09669", "zmatrix": "Li\nLi 1 6.5\nLi 2 2.9 1 26\nLi 3 2.9 1 46 2 0\nCo 2 3.0 3 92 4 180\nO 5 2.1 2 46 3 180\nF 4 2.0 1 45 3 -180\nF 3 2.0 2 45 5 0\nF 4 2.0 3 46 2 0\nF 3 2.0 4 46 1 0", "atoms_params": {}, "local_env": "I4/mmm\nO (1a) [Co]O[Co][Co][Co].[Li].[Li]\nCo (1b) [O][Co](F)(F)([O])([O])[O]\nLi (2e) [Li]F.[F].[F].[F].[F].[F]\nF (2e) [Li]F.[Li].[Li].[Li].[Li].[Li]\nLi (2e) [Li]F.[O].[F].[F].[F].[F]\nF (2e) [Li][Li].[Li][Li].[Li]F.[Co]", "cif_p1": "data_Li4CoOF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.92\n_cell_length_b 2.92\n_cell_length_c 10.69\n_cell_angle_alpha 97.84\n_cell_angle_beta 97.84\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4CoOF4\n_chemical_formula_sum 'Li4 Co1 O1 F4'\n_cell_volume 89.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 1.0 0.99 1.0\n Li Li1 1 0.2 0.2 0.41 1.0\n Li Li2 1 0.8 0.8 0.6 1.0\n Li Li3 1 0.4 0.4 0.8 1.0\n Co Co4 1 0.6 0.6 0.2 1.0\n O O5 1 0.1 0.1 0.2 1.0\n F F6 1 0.49 0.49 0.99 1.0\n F F7 1 0.71 0.71 0.41 1.0\n F F8 1 0.3 0.3 0.6 1.0\n F F9 1 0.9 0.9 0.8 1.0\n", "composition": "CoF4Li4O", "crystal_llm_rep": "2.9 2.9 10.7\n97 97 90\nLi\n1.00 1.00 0.99\nLi\n0.20 0.20 0.41\nLi\n0.80 0.80 0.60\nLi\n0.40 0.40 0.80\nCo\n0.60 0.60 0.20\nO\n0.10 0.10 0.20\nF\n0.49 0.49 0.99\nF\n0.71 0.71 0.41\nF\n0.30 0.30 0.60\nF\n0.90 0.90 0.80", "composition_energy": 0.37399999999999994, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09675", "zmatrix": "Pb\nPb 1 6.9\nW 1 3.9 2 32\nW 2 3.9 1 32 3 -180\nO 1 2.7 4 77 3 88\nO 4 1.8 2 36 3 53\nO 4 1.8 1 27 6 -136\nO 3 1.8 6 74 5 -45\nO 4 1.8 7 108 6 119\nO 3 1.8 2 27 8 -116\nO 3 1.8 1 36 8 -145\nO 2 2.7 10 73 9 -58", "atoms_params": {}, "local_env": "I4_1/a\nW (2a) [O][W]([O])([O])[O]\nPb (2b) [O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nO (8f) O=[W]", "cif_p1": "data_PbWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.57\n_cell_length_b 5.57\n_cell_length_c 7.28\n_cell_angle_alpha 112.48\n_cell_angle_beta 112.48\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb2 W2 O8'\n_cell_volume 189.9\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb10 1 0.38 0.12 0.75 1.0\n Pb Pb11 1 0.62 0.88 0.25 1.0\n W W8 1 0.88 0.62 0.75 1.0\n W W9 1 0.12 0.38 0.25 1.0\n O O0 1 0.19 0.57 0.91 1.0\n O O1 1 0.35 0.69 0.41 1.0\n O O2 1 0.07 0.22 0.41 1.0\n O O3 1 0.72 0.85 0.91 1.0\n O O4 1 0.28 0.15 0.09 1.0\n O O5 1 0.93 0.78 0.59 1.0\n O O6 1 0.65 0.31 0.59 1.0\n O O7 1 0.81 0.43 0.09 1.0\n", "composition": "O8Pb2W2", "crystal_llm_rep": "5.6 5.6 7.3\n112 112 90\nPb\n0.38 0.12 0.75\nPb\n0.62 0.88 0.25\nW\n0.88 0.62 0.75\nW\n0.12 0.38 0.25\nO\n0.19 0.57 0.91\nO\n0.35 0.69 0.41\nO\n0.07 0.22 0.41\nO\n0.72 0.85 0.91\nO\n0.28 0.15 0.09\nO\n0.93 0.78 0.59\nO\n0.65 0.31 0.59\nO\n0.81 0.43 0.09", "composition_energy": 1.9400000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09678", "zmatrix": "Si\nSi 1 3.4\nNi 1 2.3 2 48\nNi 2 2.3 1 48 3 180\nNi 2 2.6 3 61 1 -60\nNi 5 2.5 3 61 1 -74", "atoms_params": {}, "local_env": "P6_3/mmc\nNi (2a) [Si]12[Ni]3[Si@]45[Ni@@]61[Si@]17[Ni]89%106[Ni@]62[Si]2%113[Ni]3%12%134[Ni]451[Ni]19%11%12[Ni]57%10[Si@@]86[Ni@]23[Si]%13415\nNi (2c) [Si]1234[Ni@]56[Ni@@]71[Si]186[Ni]69%103[Ni]3%114[Ni@@]42[Si@]79[Ni@]28[Si]%10%114[Ni@@]12[Si@]563\nSi (2d) [Ni]1234[Ni@]56[Si]7892[Ni]2%103[Ni@]31[Ni]147[Ni@]45[Ni]579[Ni@]62[Ni@]%105[Ni@@]83[Ni@@]147", "cif_p1": "data_SiNi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiNi2\n_chemical_formula_sum 'Si2 Ni4'\n_cell_volume 65.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.67 0.33 0.25 1.0\n Si Si1 1 0.33 0.67 0.75 1.0\n Ni Ni2 1 0.33 0.67 0.25 1.0\n Ni Ni3 1 0.67 0.33 0.75 1.0\n Ni Ni4 1 0.0 0.0 0.5 1.0\n Ni Ni5 1 0.0 0.0 0.0 1.0\n", "composition": "Ni4Si2", "crystal_llm_rep": "3.9 3.9 5.0\n90 90 119\nSi\n0.67 0.33 0.25\nSi\n0.33 0.67 0.75\nNi\n0.33 0.67 0.25\nNi\n0.67 0.33 0.75\nNi\n0.00 0.00 0.50\nNi\n0.00 0.00 0.00", "composition_energy": 0.3307572815533981, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09685", "zmatrix": "Sb\nSb 1 4.2\nSb 1 3.7 2 58\nSb 2 3.7 1 58 3 180\nRu 4 2.7 1 45 2 159\nRu 3 2.7 2 45 1 -159\nRu 1 2.6 4 44 2 -50\nRu 2 2.6 3 44 1 50", "atoms_params": {}, "local_env": "Pnma\nRu (4c) [Ru]1[Sb][Ru]234([Sb]1)[Sb][Ru]1[Sb]3[Ru][Sb]2[Ru][Sb]41\nSb (4c) [Sb]1[Ru]2[Ru][Ru@@]34[Ru]1[Sb][Ru]([Sb]23)[Ru]4", "cif_p1": "data_SbRu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 5.96\n_cell_length_c 6.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbRu\n_chemical_formula_sum 'Sb4 Ru4'\n_cell_volume 150.78\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb4 1 0.75 0.8 0.42 1.0\n Sb Sb5 1 0.25 0.2 0.58 1.0\n Sb Sb6 1 0.75 0.3 0.08 1.0\n Sb Sb7 1 0.25 0.7 0.92 1.0\n Ru Ru0 1 0.75 0.99 0.79 1.0\n Ru Ru1 1 0.25 0.01 0.21 1.0\n Ru Ru2 1 0.75 0.49 0.71 1.0\n Ru Ru3 1 0.25 0.51 0.29 1.0\n", "composition": "Ru4Sb4", "crystal_llm_rep": "3.8 6.0 6.7\n90 90 90\nSb\n0.75 0.80 0.42\nSb\n0.25 0.20 0.58\nSb\n0.75 0.30 0.08\nSb\n0.25 0.70 0.92\nRu\n0.75 0.99 0.79\nRu\n0.25 0.01 0.21\nRu\n0.75 0.49 0.71\nRu\n0.25 0.51 0.29", "composition_energy": 2.02, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09695", "zmatrix": "Li\nLi 1 2.8\nLi 2 2.9 1 62\nAl 1 2.9 2 62 3 -116", "atoms_params": {}, "local_env": "I4/mmm\nAl (1a) [Li][Al]([Li])([Li])[Li].[Li][Li].[Li][Li].[Li].[Li].[Li].[Li]\nLi (1b) [Li][Li].[Li][Li].[Li][Li].[Li][Al].[Li].[Li].[Al].[Al].[Al]\nLi (2d) [Li][Li].[Li][Al].[Li][Al].[Li][Al].[Li][Al].[Li].[Li].[Li]", "cif_p1": "data_Li3Al\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.19\n_cell_length_b 5.19\n_cell_length_c 5.19\n_cell_angle_alpha 135.68\n_cell_angle_beta 135.68\n_cell_angle_gamma 64.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3Al\n_chemical_formula_sum 'Li3 Al1'\n_cell_volume 67.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.75 0.25 0.5 1.0\n Li Li1 1 0.25 0.75 0.5 1.0\n Li Li2 1 0.5 0.5 0.0 1.0\n Al Al3 1 0.0 0.0 0.0 1.0\n", "composition": "AlLi3", "crystal_llm_rep": "5.2 5.2 5.2\n135 135 64\nLi\n0.75 0.25 0.50\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nAl\n0.00 0.00 0.00", "composition_energy": 0.5800000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09697", "zmatrix": "Co\nCo 1 4.4\nCo 2 2.5 1 32\nCo 2 2.6 3 62 1 60\nGe 1 2.3 4 47 3 90\nGe 4 2.3 1 47 2 50", "atoms_params": {}, "local_env": "P6_3/mmc\nCo (2a) [Co]12[Ge@@]34[Co@@]56[Ge@@]71[Co]1895[Co]5%107[Ge@@]72[Co]2%11%123[Co]3%134[Ge@@]6([Co]15%113)[Co@@]18[Ge@@]%12%13[Co@]72[Ge@@]9%101\nGe (2c) [Co]12[Co@]34[Co]567[Co@]82[Co]29%10[Co@]%111[Co]1%123[Co@]45[Co@]([Co@@]2%111)([Co@@]689)[Ge@@]7%10%12\nCo (2d) [Co]12[Co@]34[Ge@]51[Co@@]16[Ge@]73[Co]3895[Ge@]2([Co]18)[Co@]12[Ge@@]43[Co@]71[Ge@@]692", "cif_p1": "data_Co2Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Co2Ge\n_chemical_formula_sum 'Co4 Ge2'\n_cell_volume 69.67\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.33 0.67 0.75 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n Co Co2 1 0.0 0.0 0.5 1.0\n Co Co3 1 0.67 0.33 0.25 1.0\n Ge Ge4 1 0.67 0.33 0.75 1.0\n Ge Ge5 1 0.33 0.67 0.25 1.0\n", "composition": "Co4Ge2", "crystal_llm_rep": "4.0 4.0 5.0\n90 90 119\nCo\n0.33 0.67 0.75\nCo\n0.00 0.00 0.00\nCo\n0.00 0.00 0.50\nCo\n0.67 0.33 0.25\nGe\n0.67 0.33 0.75\nGe\n0.33 0.67 0.25", "composition_energy": 0.8140000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09698", "zmatrix": "Na\nNa 1 3.3\nNa 2 3.3 1 66\nNa 3 3.3 2 66 1 -180\nFe 3 3.2 4 68 2 -79\nFe 4 3.4 3 65 5 103\nO 1 2.5 3 97 2 153\nO 3 2.3 1 39 2 -62\nO 3 2.5 8 97 7 36\nO 6 1.8 3 34 4 -55\nO 5 1.9 3 47 9 -12\nO 6 1.9 10 104 9 51", "atoms_params": {}, "local_env": "Cmc2_1\nO (2a) [Fe]O[Fe]([Na])[Na]\nFe (2a) [O][Fe]([O])([O])[O]\nO (4b) [Na]O[Fe].[Na][Na]\nNa (4b) [O][Na].[O].[O].[O].[O]", "cif_p1": "data_Na2FeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.15\n_cell_length_b 6.45\n_cell_length_c 5.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 61.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2FeO3\n_chemical_formula_sum 'Na4 Fe2 O6'\n_cell_volume 177.75\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.84 0.67 0.51 1.0\n Na Na1 1 0.49 0.67 0.01 1.0\n Na Na2 1 0.51 0.33 0.51 1.0\n Na Na3 1 0.16 0.33 0.01 1.0\n Fe Fe4 1 0.83 0.0 0.05 1.0\n Fe Fe5 1 0.17 0.0 0.55 1.0\n O O6 1 0.85 0.72 0.99 1.0\n O O7 1 0.43 0.72 0.49 1.0\n O O8 1 0.57 0.28 0.99 1.0\n O O9 1 0.15 0.28 0.49 1.0\n O O10 1 0.89 0.0 0.41 1.0\n O O11 1 0.11 0.0 0.91 1.0\n", "composition": "Fe2Na4O6", "crystal_llm_rep": "6.1 6.4 5.1\n90 90 61\nNa\n0.84 0.67 0.51\nNa\n0.49 0.67 0.01\nNa\n0.51 0.33 0.51\nNa\n0.16 0.33 0.01\nFe\n0.83 0.00 0.05\nFe\n0.17 0.00 0.55\nO\n0.85 0.72 0.99\nO\n0.43 0.72 0.49\nO\n0.57 0.28 0.99\nO\n0.15 0.28 0.49\nO\n0.89 0.00 0.41\nO\n0.11 0.00 0.91", "composition_energy": 0.506, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09700", "zmatrix": "Ca\nFe 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 -120\nO 2 1.9 1 55 3 120", "atoms_params": {}, "local_env": "Pm-3m\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Fe]O[Fe]", "cif_p1": "data_CaFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaFeO3\n_chemical_formula_sum 'Ca1 Fe1 O3'\n_cell_volume 56.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.0 1.0\n O O3 1 0.0 0.5 0.0 1.0\n O O4 1 0.0 0.0 0.5 1.0\n", "composition": "CaFeO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCa\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.00 0.00 0.50", "composition_energy": 0.431, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09708", "zmatrix": "Ho\nCo 1 3.2\nCo 2 2.4 1 67\nCo 2 2.4 1 67 3 -139\nCu 2 2.5 3 60 1 -65\nCu 2 2.5 4 60 5 38", "atoms_params": {}, "local_env": "P6/mmm\nHo (1a) [Cu]1234[Co@]56[Co@]73[Cu]3894[Co@]42[Co@@]21[Cu]1%106[Co@]65[Co@@]5%11[Cu]%12%13%146[Co@@]21[Co@@]1%13[Co@@]26[Co@]34[Cu]3492[Co@@]78[Co@@]54[Cu]%11%1416[Ho@]%10%123\nCu (2c) [Cu]123[Ho]4567[Co]89%102[Ho]2%11%121[Co]1%1334[Co]34%146[Cu]65[Co]5%1578[Co]789%12[Cu]92[Co]%1113([Cu]%10%13457)[Ho]%146%1589\nCo (3g) [Co]12345[Co]6789[Cu]%10%111[Ho]1%124[Ho]4%133[Cu]326[Ho]268[Ho]89%10[Cu]9%10%111[Co]1%1157[Cu]5432[Co]%12%1391[Co]68%10%115", "cif_p1": "data_HoCo3Cu2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoCo3Cu2\n_chemical_formula_sum 'Ho1 Co3 Cu2'\n_cell_volume 83.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n Co Co2 1 0.5 0.0 0.5 1.0\n Co Co3 1 0.0 0.5 0.5 1.0\n Cu Cu4 1 0.67 0.33 0.0 1.0\n Cu Cu5 1 0.33 0.67 0.0 1.0\n", "composition": "Co3Cu2Ho", "crystal_llm_rep": "4.9 4.9 4.1\n90 90 119\nHo\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nCo\n0.50 0.00 0.50\nCo\n0.00 0.50 0.50\nCu\n0.67 0.33 0.00\nCu\n0.33 0.67 0.00", "composition_energy": 0.059, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-09729", "zmatrix": "Al\nAl 1 6.7\nBi 1 3.7 2 180\nBi 1 3.0 2 0 3 60\nO 4 2.5 2 79 1 -121\nO 1 2.0 4 51 5 -81\nO 4 2.5 2 79 5 120\nO 1 2.0 4 51 6 -120\nO 1 2.0 4 51 8 -120\nO 4 2.5 6 69 8 -101", "atoms_params": {}, "local_env": "R3c\nAl (2a) [O][Al]([O])([O])([O])([O])[O]\nBi (2a) [O][Bi]([O])[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (6b) [Al]O[Al][Bi].[Bi]", "cif_p1": "data_AlBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 5.46\n_cell_angle_alpha 59.46\n_cell_angle_beta 59.46\n_cell_angle_gamma 59.46\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBiO3\n_chemical_formula_sum 'Al2 Bi2 O6'\n_cell_volume 113.68\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al3 1 0.72 0.72 0.72 1.0\n Al Al7 1 0.22 0.22 0.22 1.0\n Bi Bi5 1 0.99 0.99 0.99 1.0\n Bi Bi8 1 0.49 0.49 0.49 1.0\n O O0 1 0.45 0.92 0.01 1.0\n O O1 1 0.95 0.51 0.42 1.0\n O O2 1 0.01 0.45 0.92 1.0\n O O4 1 0.51 0.42 0.95 1.0\n O O6 1 0.42 0.95 0.51 1.0\n O O9 1 0.92 0.01 0.45 1.0\n", "composition": "Al2Bi2O6", "crystal_llm_rep": "5.5 5.5 5.5\n59 59 59\nAl\n0.72 0.72 0.72\nAl\n0.22 0.22 0.22\nBi\n0.99 0.99 0.99\nBi\n0.49 0.49 0.49\nO\n0.45 0.92 0.01\nO\n0.95 0.51 0.42\nO\n0.01 0.45 0.92\nO\n0.51 0.42 0.95\nO\n0.42 0.95 0.51\nO\n0.92 0.01 0.45", "composition_energy": 2.4060000000000006, "geometry_energy": 0.9}, {"mbid": "mb-log-gvrh-09734", "zmatrix": "Co\nCo 1 5.5\nBi 1 3.1 2 28\nBi 2 3.1 3 67 1 -110\nO 1 7.6 3 119 2 -79\nO 1 1.9 3 136 5 31\nO 5 3.5 6 65 1 48\nO 7 2.7 5 66 6 29\nO 1 1.9 3 46 6 -12\nO 1 1.9 6 84 9 -91\nO 7 2.6 8 62 9 35\nO 2 1.9 4 46 3 -50", "atoms_params": {}, "local_env": "C2/c\nCo (2b) [O][Co]([O])([O])([O])([O])[O]\nBi (2d) [O][Bi]([O])[O].[O].[O].[O]\nO (4f) [Bi][Co]O[Bi]\nO (4f) [Co]O[Co].[Bi]", "cif_p1": "data_CoBiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.16\n_cell_length_b 6.16\n_cell_length_c 6.81\n_cell_angle_alpha 56.64\n_cell_angle_beta 56.64\n_cell_angle_gamma 88.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoBiO4\n_chemical_formula_sum 'Co2 Bi2 O8'\n_cell_volume 166.17\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.5 0.5 1.0\n Co Co1 1 0.5 0.0 0.0 1.0\n Bi Bi2 1 0.0 0.0 0.5 1.0\n Bi Bi3 1 0.0 0.0 0.0 1.0\n O O4 1 0.72 0.78 1.0 1.0\n O O5 1 0.25 0.75 0.44 1.0\n O O6 1 0.75 0.25 0.94 1.0\n O O7 1 0.78 0.72 0.5 1.0\n O O8 1 0.22 0.28 0.5 1.0\n O O9 1 0.25 0.75 0.06 1.0\n O O10 1 0.75 0.25 0.56 1.0\n O O11 1 0.28 0.22 0.0 1.0\n", "composition": "Bi2Co2O8", "crystal_llm_rep": "6.2 6.2 6.8\n56 56 88\nCo\n0.00 0.50 0.50\nCo\n0.50 0.00 0.00\nBi\n0.00 0.00 0.50\nBi\n0.00 0.00 0.00\nO\n0.72 0.78 1.00\nO\n0.25 0.75 0.44\nO\n0.75 0.25 0.94\nO\n0.78 0.72 0.50\nO\n0.22 0.28 0.50\nO\n0.25 0.75 0.06\nO\n0.75 0.25 0.56\nO\n0.28 0.22 0.00", "composition_energy": 1.5440000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09745", "zmatrix": "Ag\nAg 1 3.6\nPd 2 3.1 1 66\nO 3 2.1 2 48 1 -56\nO 1 2.3 2 50 4 180", "atoms_params": {}, "local_env": "Immm\nPd (1a) [O][Pd]([O])([O])[O]\nAg (2i) [O][Ag]([Ag])([Ag])([Ag])[O].[O].[O]\nO (2j) [Pd]O[Pd]([Ag])[Ag].[Ag][Ag]", "cif_p1": "data_Ag2PdO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.06\n_cell_length_b 4.6\n_cell_length_c 5.8\n_cell_angle_alpha 113.34\n_cell_angle_beta 105.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2PdO2\n_chemical_formula_sum 'Ag2 Pd1 O2'\n_cell_volume 71.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag3 1 0.36 0.36 0.72 1.0\n Ag Ag4 1 0.64 0.64 0.28 1.0\n Pd Pd2 1 0.0 0.0 0.0 1.0\n O O0 1 0.64 0.14 0.27 1.0\n O O1 1 0.36 0.86 0.73 1.0\n", "composition": "Ag2O2Pd", "crystal_llm_rep": "3.1 4.6 5.8\n113 105 89\nAg\n0.36 0.36 0.72\nAg\n0.64 0.64 0.28\nPd\n0.00 0.00 0.00\nO\n0.64 0.14 0.27\nO\n0.36 0.86 0.73", "composition_energy": 0.24, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09747", "zmatrix": "Sn\nSn 1 3.4\nSn 2 3.3 1 64\nSn 3 3.4 2 64 1 -180\nRu 4 2.8 3 53 2 -63\nRu 3 2.8 4 53 5 81", "atoms_params": {}, "local_env": "I4/mcm\nRu (2a) [Sn][Ru]12[Sn][Ru]34([Sn]1)([Sn]2)[Sn][Ru]([Sn]3)([Sn]4)[Sn]\nSn (4h) [Sn]1[Sn][Ru]2345[Sn][Ru]6781[Sn][Ru]19%108[Sn]6[Sn]4[Ru]5([Sn@@]271)([Sn]3)([Sn]%10)[Sn][Sn]9.[Sn]", "cif_p1": "data_Sn2Ru\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.4\n_cell_length_c 5.4\n_cell_angle_alpha 106.77\n_cell_angle_beta 106.77\n_cell_angle_gamma 115.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2Ru\n_chemical_formula_sum 'Sn4 Ru2'\n_cell_volume 120.66\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn2 1 0.66 0.16 0.83 1.0\n Sn Sn3 1 0.16 0.34 0.5 1.0\n Sn Sn4 1 0.84 0.66 0.5 1.0\n Sn Sn5 1 0.34 0.84 0.17 1.0\n Ru Ru0 1 0.25 0.25 0.0 1.0\n Ru Ru1 1 0.75 0.75 0.0 1.0\n", "composition": "Ru2Sn4", "crystal_llm_rep": "5.4 5.4 5.4\n106 106 115\nSn\n0.66 0.16 0.83\nSn\n0.16 0.34 0.50\nSn\n0.84 0.66 0.50\nSn\n0.34 0.84 0.17\nRu\n0.25 0.25 0.00\nRu\n0.75 0.75 0.00", "composition_energy": 2.38, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-09759", "zmatrix": "Ba\nSr 1 3.8\nO 1 2.7 2 45\nO 2 2.7 1 45 3 180", "atoms_params": {}, "local_env": "P4/mmm\nSr (1a) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Ba][Sr]O[Sr][Ba].[Ba].[Ba]\nO (1c) [Ba]1O[Ba][Sr]1.[Sr][Sr].[Sr]\nBa (1d) [O][Ba][O].[O].[O].[O].[O]", "cif_p1": "data_BaSrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 5.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrO2\n_chemical_formula_sum 'Ba1 Sr1 O2'\n_cell_volume 80.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.5 0.5 0.5 1.0\n Sr Sr1 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.0 0.0 0.5 1.0\n", "composition": "BaO2Sr", "crystal_llm_rep": "3.8 3.8 5.4\n90 90 90\nBa\n0.50 0.50 0.50\nSr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.00 0.50", "composition_energy": 0.7190000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09763", "zmatrix": "Rb\nRb 1 12.7\nRb 2 5.1 1 22\nRb 1 5.1 3 35 2 60", "atoms_params": {}, "local_env": "P6_3/mmc\nRb (2a) [Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb]\nRb (2d) [Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb].[Rb]", "cif_p1": "data_Rb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.08\n_cell_length_b 5.08\n_cell_length_c 16.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rb\n_chemical_formula_sum Rb4\n_cell_volume 367.71\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Rb Rb1 1 0.33 0.67 0.75 1.0\n Rb Rb2 1 0.0 0.0 0.5 1.0\n Rb Rb3 1 0.67 0.33 0.25 1.0\n", "composition": "Rb4", "crystal_llm_rep": "5.1 5.1 16.5\n90 90 119\nRb\n0.00 0.00 0.00\nRb\n0.33 0.67 0.75\nRb\n0.00 0.00 0.50\nRb\n0.67 0.33 0.25", "composition_energy": 0.16, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-09766", "zmatrix": "Pb\nPb 1 6.9\nW 1 3.9 2 32\nW 2 3.9 3 61 1 0\nO 1 2.7 4 78 3 87\nO 3 1.8 1 38 4 -55\nO 4 1.8 1 25 6 173\nO 2 2.7 6 64 4 -105\nO 3 1.8 2 28 6 138\nO 4 1.8 7 107 6 61\nO 3 1.8 6 107 9 118\nO 4 1.8 2 36 10 147", "atoms_params": {}, "local_env": "P1\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nO (1a) O=[W]\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nW (1a) [O][W]([O])([O])[O]\nW (1a) [O][W]([O])([O])[O]", "cif_p1": "data_PbWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.59\n_cell_length_c 7.28\n_cell_angle_alpha 112.3\n_cell_angle_beta 112.46\n_cell_angle_gamma 89.64\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb2 W2 O8'\n_cell_volume 190.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.38 0.12 0.75 1.0\n Pb Pb1 1 0.62 0.87 0.25 1.0\n W W2 1 0.88 0.62 0.75 1.0\n W W3 1 0.13 0.38 0.25 1.0\n O O4 1 0.19 0.57 0.92 1.0\n O O5 1 0.66 0.3 0.58 1.0\n O O6 1 0.09 0.24 0.43 1.0\n O O7 1 0.8 0.42 0.09 1.0\n O O8 1 0.93 0.79 0.59 1.0\n O O9 1 0.29 0.16 0.09 1.0\n O O10 1 0.7 0.83 0.91 1.0\n O O11 1 0.34 0.7 0.41 1.0\n", "composition": "O8Pb2W2", "crystal_llm_rep": "5.6 5.6 7.3\n112 112 89\nPb\n0.38 0.12 0.75\nPb\n0.62 0.87 0.25\nW\n0.88 0.62 0.75\nW\n0.13 0.38 0.25\nO\n0.19 0.57 0.92\nO\n0.66 0.30 0.58\nO\n0.09 0.24 0.43\nO\n0.80 0.42 0.09\nO\n0.93 0.79 0.59\nO\n0.29 0.16 0.09\nO\n0.70 0.83 0.91\nO\n0.34 0.70 0.41", "composition_energy": 1.9400000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09769", "zmatrix": "B\nB 1 8.1\nMo 2 2.8 1 16\nMo 1 2.8 3 24 2 0\nMo 1 2.3 4 71 3 0\nMo 2 2.3 3 71 4 0\nC 6 2.1 4 0 3 -135\nC 5 2.1 3 0 4 135", "atoms_params": {}, "local_env": "Cmcm\nMo (2c) [B][Mo]([C])([C])([C])([C])[C]\nMo (2c) [C][Mo]123([B][B][B]1)[B]B3[B]2\nB (2c) [Mo]12[Mo]3[Mo]452[Mo]267[Mo]891[Mo]132[B@]9([B@@]468)[B@]571\nC (2c) [Mo]C([Mo]1[Mo][Mo]1)([Mo])[Mo]", "cif_p1": "data_BMo2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.08\n_cell_length_b 3.12\n_cell_length_c 8.91\n_cell_angle_alpha 100.07\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMo2C\n_chemical_formula_sum 'B2 Mo4 C2'\n_cell_volume 84.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.75 0.47 0.94 1.0\n B B1 1 0.25 0.53 0.06 1.0\n Mo Mo4 1 0.25 0.69 0.37 1.0\n Mo Mo5 1 0.75 0.31 0.63 1.0\n Mo Mo6 1 0.25 0.93 0.86 1.0\n Mo Mo7 1 0.75 0.07 0.14 1.0\n C C2 1 0.75 0.19 0.38 1.0\n C C3 1 0.25 0.81 0.62 1.0\n", "composition": "C2B2Mo4", "crystal_llm_rep": "3.1 3.1 8.9\n100 90 90\nB\n0.75 0.47 0.94\nB\n0.25 0.53 0.06\nMo\n0.25 0.69 0.37\nMo\n0.75 0.31 0.63\nMo\n0.25 0.93 0.86\nMo\n0.75 0.07 0.14\nC\n0.75 0.19 0.38\nC\n0.25 0.81 0.62", "composition_energy": 0.794, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09774", "zmatrix": "Li\nLi 1 3.1\nZr 2 3.1 1 92\nZr 2 3.1 1 60 3 54\nO 4 2.2 2 45 1 -53\nO 1 2.2 5 180 2 139\nO 1 2.2 2 44 5 180\nO 3 2.2 2 44 5 -180", "atoms_params": {}, "local_env": "I4_1/amd\nZr (2a) [O][Zr]([O])([O])([O])([O])[O]\nLi (2b) [Li][O].[O].[O].[O].[O].[O]\nO (4e) [Li]O[Zr].[Li][Zr][Zr].[Li]", "cif_p1": "data_LiZrO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.43\n_cell_length_c 5.43\n_cell_angle_alpha 132.74\n_cell_angle_beta 132.74\n_cell_angle_gamma 69.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZrO2\n_chemical_formula_sum 'Li2 Zr2 O4'\n_cell_volume 84.87\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.0 1.0\n Li Li1 1 0.25 0.75 0.5 1.0\n Zr Zr2 1 0.0 0.0 0.0 1.0\n Zr Zr3 1 0.75 0.25 0.5 1.0\n O O4 1 0.26 0.26 0.0 1.0\n O O5 1 0.74 0.74 0.0 1.0\n O O6 1 0.49 0.99 0.5 1.0\n O O7 1 0.01 0.51 0.5 1.0\n", "composition": "Li2O4Zr2", "crystal_llm_rep": "5.4 5.4 5.4\n132 132 69\nLi\n0.50 0.50 0.00\nLi\n0.25 0.75 0.50\nZr\n0.00 0.00 0.00\nZr\n0.75 0.25 0.50\nO\n0.26 0.26 0.00\nO\n0.74 0.74 0.00\nO\n0.49 0.99 0.50\nO\n0.01 0.51 0.50", "composition_energy": 0.428, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-09776", "zmatrix": "Al\nNi 1 5.1\nF 1 1.9 2 90\nF 1 1.9 3 180 2 -10\nF 1 1.8 3 90 4 56\nF 1 1.8 4 90 3 140\nF 1 1.8 6 90 5 -20", "atoms_params": {}, "local_env": "Immm\nNi (1a) F[Ni](F)(F)(F)(F)F\nAl (1c) F[Al](F)(F)(F)(F)F\nF (1d) F[Al].[Al]\nF (2h) F[Al](F)(F)(F)F.F[Ni].[Ni]\nF (2i) F[Al].[Ni]", "cif_p1": "data_AlNiF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 5.16\n_cell_length_c 5.16\n_cell_angle_alpha 74.1\n_cell_angle_beta 70.01\n_cell_angle_gamma 70.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlNiF5\n_chemical_formula_sum 'Al1 Ni1 F5'\n_cell_volume 81.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.5 1.0\n Ni Ni1 1 0.0 0.0 0.0 1.0\n F F2 1 0.5 0.8 0.2 1.0\n F F3 1 0.5 0.2 0.8 1.0\n F F4 1 0.74 0.26 0.26 1.0\n F F5 1 0.26 0.74 0.74 1.0\n F F6 1 0.0 0.5 0.5 1.0\n", "composition": "AlF5Ni", "crystal_llm_rep": "3.5 5.2 5.2\n74 70 70\nAl\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nF\n0.50 0.80 0.20\nF\n0.50 0.20 0.80\nF\n0.74 0.26 0.26\nF\n0.26 0.74 0.74\nF\n0.00 0.50 0.50", "composition_energy": 0.7700000000000002, "geometry_energy": 0.8571428571428571}, {"mbid": "mb-log-gvrh-09777", "zmatrix": "Sr\nSr 1 4.9\nC 1 2.8 2 43\nC 1 2.8 3 83 2 -86\nC 2 2.8 3 84 1 -84\nC 2 2.8 1 43 5 88", "atoms_params": {}, "local_env": "C2/c\nSr (2e) [C][Sr][C].[C]#[C].[C]#[C].[C].[C]\nC (4f) [C]#[C]", "cif_p1": "data_SrC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 7.9\n_cell_angle_alpha 74.51\n_cell_angle_beta 74.51\n_cell_angle_gamma 64.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrC2\n_chemical_formula_sum 'Sr2 C4'\n_cell_volume 117.7\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.82 0.18 0.25 1.0\n Sr Sr5 1 0.18 0.82 0.75 1.0\n C C0 1 0.12 0.42 0.44 1.0\n C C1 1 0.58 0.88 0.06 1.0\n C C2 1 0.42 0.12 0.94 1.0\n C C3 1 0.88 0.58 0.56 1.0\n", "composition": "C4Sr2", "crystal_llm_rep": "4.2 4.2 7.9\n74 74 64\nSr\n0.82 0.18 0.25\nSr\n0.18 0.82 0.75\nC\n0.12 0.42 0.44\nC\n0.58 0.88 0.06\nC\n0.42 0.12 0.94\nC\n0.88 0.58 0.56", "composition_energy": 0.8899999999999999, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-09780", "zmatrix": "Li\nLi 1 3.4\nCu 2 4.8 1 111\nCu 1 2.8 2 53 3 0\nS 4 2.2 3 57 1 -180\nS 3 2.2 2 21 4 180", "atoms_params": {}, "local_env": "P6_3/mmc\nLi (2a) [Cu]1S[Cu]S[Cu]S1.[Li][Cu]1S[Cu]S[Cu]S1\nCu (2c) [Li][Cu]([S])([S])([S])([Li])[Li].[Li].[Li].[Li]\nS (2d) [Li][Cu]([S@@]([Cu]([Li])([Li])([Li])[Li])[Cu])[Li]", "cif_p1": "data_LiCuS\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 60.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuS\n_chemical_formula_sum 'Li2 Cu2 S2'\n_cell_volume 89.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 1.0 1.0 1.0\n Li Li1 1 1.0 1.0 0.5 1.0\n Cu Cu2 1 0.33 0.33 0.25 1.0\n Cu Cu3 1 0.67 0.67 0.75 1.0\n S S4 1 0.33 0.33 0.75 1.0\n S S5 1 0.67 0.67 0.25 1.0\n", "composition": "Cu2Li2S2", "crystal_llm_rep": "3.9 3.9 6.9\n90 90 60\nLi\n1.00 1.00 1.00\nLi\n1.00 1.00 0.50\nCu\n0.33 0.33 0.25\nCu\n0.67 0.67 0.75\nS\n0.33 0.33 0.75\nS\n0.67 0.67 0.25", "composition_energy": 0.6080000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09781", "zmatrix": "Pb\nPb 1 3.9\nSe 1 4.6 2 115\nSe 1 3.2 2 52 3 98\nSe 1 3.2 2 52 4 -90\nSe 1 3.2 3 51 4 -62", "atoms_params": {}, "local_env": "I4/mcm\nPb (2a) [Se].[Se].[Se].[Se].[Se].[Se].[Se].[Se].[Pb]\nSe (4h) [Se][Se].[Pb].[Pb].[Pb].[Pb]", "cif_p1": "data_PbSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.06\n_cell_length_b 6.06\n_cell_length_c 6.06\n_cell_angle_alpha 115.11\n_cell_angle_beta 115.11\n_cell_angle_gamma 98.71\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbSe2\n_chemical_formula_sum 'Pb2 Se4'\n_cell_volume 167.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.25 0.25 0.0 1.0\n Pb Pb1 1 0.75 0.75 0.0 1.0\n Se Se2 1 0.63 0.13 0.76 1.0\n Se Se3 1 0.37 0.87 0.24 1.0\n Se Se4 1 0.87 0.63 0.5 1.0\n Se Se5 1 0.13 0.37 0.5 1.0\n", "composition": "Pb2Se4", "crystal_llm_rep": "6.1 6.1 6.1\n115 115 98\nPb\n0.25 0.25 0.00\nPb\n0.75 0.75 0.00\nSe\n0.63 0.13 0.76\nSe\n0.37 0.87 0.24\nSe\n0.87 0.63 0.50\nSe\n0.13 0.37 0.50", "composition_energy": 2.4899999999999998, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-09786", "zmatrix": "Hf\nHf 1 3.6\nO 1 2.1 2 86\nO 1 2.4 3 71 2 -98\nO 1 2.1 2 38 4 49\nO 2 2.1 1 38 5 180", "atoms_params": {}, "local_env": "P4_2/nmc\nHf (2a) [O][Hf]([O])([O])([O])([O])[O].[O].[O]\nO (4d) O1[Hf]2O[Hf@]34O[Hf]1O[Hf@](O2)(O3)O4", "cif_p1": "data_HfO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 5.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfO2\n_chemical_formula_sum 'Hf2 O4'\n_cell_volume 67.46\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.5 0.5 0.5 1.0\n Hf Hf1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.5 0.7 1.0\n O O3 1 0.5 0.0 0.8 1.0\n O O4 1 0.5 0.0 0.3 1.0\n O O5 1 0.0 0.5 0.2 1.0\n", "composition": "Hf2O4", "crystal_llm_rep": "3.6 3.6 5.2\n90 90 90\nHf\n0.50 0.50 0.50\nHf\n0.00 0.00 0.00\nO\n0.00 0.50 0.70\nO\n0.50 0.00 0.80\nO\n0.50 0.00 0.30\nO\n0.00 0.50 0.20", "composition_energy": 0.384, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09824", "zmatrix": "Nb\nNb 1 3.5\nNb 1 3.1 2 61\nNb 2 3.1 3 65 1 -180\nN 3 2.0 1 40 2 123\nN 3 2.1 1 44 2 -45\nN 2 2.1 4 44 3 45\nN 2 2.0 4 40 7 -168\nO 2 2.2 1 38 6 -180\nO 2 1.9 9 90 8 -180\nO 3 1.9 5 100 6 -102\nO 3 2.2 4 38 7 180", "atoms_params": {}, "local_env": "C2/m\nNb (2i) [N][Nb]([O])([O])([N])([N])[N]\nNb (2i) [N][Nb]([O])([O])([O])([N])[N]\nO (2i) [Nb]O[Nb]\nO (2i) [Nb]O[Nb]O[Nb]\nN (2i) [Nb][N]([Nb])([Nb])[Nb]\nN (2i) [O][Nb]N([Nb][O])[Nb]", "cif_p1": "data_NbNO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 6.69\n_cell_length_c 6.84\n_cell_angle_alpha 74.41\n_cell_angle_beta 90.0\n_cell_angle_gamma 72.58\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbNO\n_chemical_formula_sum 'Nb4 N4 O4'\n_cell_volume 167.97\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1 0.79 0.71 1.0\n Nb Nb1 1 0.21 0.58 0.29 1.0\n Nb Nb2 1 0.79 0.42 0.71 1.0\n Nb Nb3 1 0.9 0.21 0.29 1.0\n N N4 1 0.64 0.72 0.73 1.0\n N N5 1 0.26 0.48 0.64 1.0\n N N6 1 0.74 0.52 0.36 1.0\n N N7 1 0.36 0.28 0.27 1.0\n O O8 1 0.06 0.89 0.38 1.0\n O O9 1 0.13 0.74 0.01 1.0\n O O10 1 0.87 0.26 0.99 1.0\n O O11 1 0.94 0.11 0.62 1.0\n", "composition": "N4Nb4O4", "crystal_llm_rep": "4.0 6.7 6.8\n74 90 72\nNb\n0.10 0.79 0.71\nNb\n0.21 0.58 0.29\nNb\n0.79 0.42 0.71\nNb\n0.90 0.21 0.29\nN\n0.64 0.72 0.73\nN\n0.26 0.48 0.64\nN\n0.74 0.52 0.36\nN\n0.36 0.28 0.27\nO\n0.06 0.89 0.38\nO\n0.13 0.74 0.01\nO\n0.87 0.26 0.99\nO\n0.94 0.11 0.62", "composition_energy": 0.7520000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09831", "zmatrix": "V\nV 1 3.6\nO 1 1.9 2 26\nO 2 2.0 3 80 1 -180\nF 2 2.1 4 90 3 -90\nF 2 2.1 3 90 4 -90", "atoms_params": {}, "local_env": "Cmmm\nV (1a) [O][V](F)(F)(F)(F)[O]\nV (1c) [O][V](F)(F)([O])([O])[O]\nO (2g) [V]O[V].[V]\nF (2j) [O][V](=O)F.[O][V][O].[V]", "cif_p1": "data_VOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 3.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 95.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOF\n_chemical_formula_sum 'V2 O2 F2'\n_cell_volume 69.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n O O2 1 0.3 0.3 0.0 1.0\n O O3 1 0.7 0.7 0.0 1.0\n F F4 1 0.2 0.8 0.5 1.0\n F F5 1 0.8 0.2 0.5 1.0\n", "composition": "F2O2V2", "crystal_llm_rep": "4.8 4.8 3.1\n90 90 94\nV\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nO\n0.30 0.30 0.00\nO\n0.70 0.70 0.00\nF\n0.20 0.80 0.50\nF\n0.80 0.20 0.50", "composition_energy": 0.252, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-09833", "zmatrix": "Sm\nAl 1 3.2\nAl 2 2.7 1 74\nAl 3 2.7 2 112 1 -79\nAl 2 2.7 4 34 3 -180", "atoms_params": {}, "local_env": "I4/mmm\nSm (1a) [Al]1[Al]2[Al][Al@]34[Sm]5678[Al@@]91[Al][Al@]7([Al]4)[Al]1[Al][Al@@]69[Al][Al@]25[Al][Al@]38[Al]1\nAl (2d) [Al@@]123[Al]456[Sm]783[Sm]39%106[Al@]64[Sm]4%112[Al]2%121[Al]1%1353[Sm]354%12[Al@]72[Al]89%13[Al@]%105[Al]6%1113\nAl (2e) [Al]12[Sm]345[Sm]671[Al]184[Al]49%102[Al]3[Sm]2514[Sm]78([Al]69)[Al]%102", "cif_p1": "data_SmAl4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 6.47\n_cell_angle_alpha 108.98\n_cell_angle_beta 108.98\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmAl4\n_chemical_formula_sum 'Sm1 Al4'\n_cell_volume 101.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.61 0.61 0.22 1.0\n Al Al2 1 0.75 0.25 0.5 1.0\n Al Al3 1 0.39 0.39 0.78 1.0\n Al Al4 1 0.25 0.75 0.5 1.0\n", "composition": "Al4Sm", "crystal_llm_rep": "4.2 4.2 6.5\n108 108 90\nSm\n0.00 0.00 0.00\nAl\n0.61 0.61 0.22\nAl\n0.75 0.25 0.50\nAl\n0.39 0.39 0.78\nAl\n0.25 0.75 0.50", "composition_energy": 2.028, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09834", "zmatrix": "Pb\nPb 1 4.1\nW 2 4.0 1 62\nW 1 4.0 2 62 3 -180\nO 1 2.5 3 77 2 -141\nO 4 1.9 2 28 1 -35\nO 3 1.9 1 28 2 34\nO 3 1.8 7 101 5 -6\nO 4 2.3 1 39 6 -176\nO 2 2.5 6 83 4 -71\nO 4 1.8 6 100 10 7\nO 3 2.4 2 39 7 175", "atoms_params": {}, "local_env": "P1\nPb (1a) [O][Pb][O].[O].[O].[O].[O].[O].[O]\nPb (1a) [O][Pb][O].[O].[O].[O].[O].[O].[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nW (1a) [O][W]([O])([O])([O])([O])[O]\nO (1a) [W]1O[W]O1.[Pb]\nO (1a) [W]1O[W]O1.[Pb]\nO (1a) [W]1O[W]O1.[Pb]\nO (1a) [W]1O[W]O1.[Pb]\nO (1a) [W]O[Pb]\nO (1a) [W]O[Pb]\nO (1a) [W]O[Pb]\nO (1a) [W]O[Pb]", "cif_p1": "data_PbWO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 5.97\n_cell_length_c 6.95\n_cell_angle_alpha 112.9\n_cell_angle_beta 108.82\n_cell_angle_gamma 96.11\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO4\n_chemical_formula_sum 'Pb2 W2 O8'\n_cell_volume 179.12\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.62 0.37 0.23 1.0\n Pb Pb1 1 0.39 0.64 0.77 1.0\n W W2 1 0.16 0.91 0.31 1.0\n W W3 1 0.85 0.1 0.69 1.0\n O O4 1 0.83 0.65 0.1 1.0\n O O5 1 0.56 0.24 0.57 1.0\n O O6 1 0.43 0.76 0.43 1.0\n O O7 1 0.28 0.95 0.1 1.0\n O O8 1 1.0 0.17 0.43 1.0\n O O9 1 0.17 0.35 0.89 1.0\n O O10 1 0.73 0.05 0.89 1.0\n O O11 1 0.01 0.83 0.57 1.0\n", "composition": "O8Pb2W2", "crystal_llm_rep": "5.1 6.0 7.0\n112 108 96\nPb\n0.62 0.37 0.23\nPb\n0.39 0.64 0.77\nW\n0.16 0.91 0.31\nW\n0.85 0.10 0.69\nO\n0.83 0.65 0.10\nO\n0.56 0.24 0.57\nO\n0.43 0.76 0.43\nO\n0.28 0.95 0.10\nO\n1.00 0.17 0.43\nO\n0.17 0.35 0.89\nO\n0.73 0.05 0.89\nO\n0.01 0.83 0.57", "composition_energy": 1.9400000000000004, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-09837", "zmatrix": "Ti\nTi 1 3.0\nHg 1 3.0 2 59\nHg 1 3.0 2 59 3 -73", "atoms_params": {}, "local_env": "P4/mmm\nHg (2a) [Ti]1234[Ti]567[Hg@@]83[Ti]39%10[Hg@]%112[Ti@]21[Ti@@]16[Hg@@]67[Ti]78%10[Hg]8453[Ti]39%11[Hg@@]21[Ti]6783\nTi (2d) [Ti@@]123[Hg@@]45[Hg]673[Ti@]38[Hg@@]91[Hg]1%102[Ti@@]24[Hg]4%115[Ti]5%1261[Hg]139[Hg]%1025[Ti@@]%111[Hg]784%12", "cif_p1": "data_TiHg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiHg\n_chemical_formula_sum 'Ti2 Hg2'\n_cell_volume 76.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.0 1.0\n Ti Ti1 1 0.5 0.0 0.5 1.0\n Hg Hg2 1 0.0 0.5 0.5 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n", "composition": "Hg2Ti2", "crystal_llm_rep": "4.1 4.3 4.3\n90 90 90\nTi\n0.50 0.50 0.00\nTi\n0.50 0.00 0.50\nHg\n0.00 0.50 0.50\nHg\n0.00 0.00 0.00", "composition_energy": 0.804, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09845", "zmatrix": "Fe\nFe 1 3.9\nFe 2 2.7 1 45\nFe 3 2.6 1 61 2 57\nC 3 1.9 4 47 1 54\nC 1 1.9 3 87 5 -162", "atoms_params": {}, "local_env": "Pnnm\nC (2a) [Fe]1[Fe]2[Fe]3C42[Fe]1[Fe]4[Fe]3\nFe (4g) [C][Fe]([Fe])([C])[C]", "cif_p1": "data_Fe2C\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.82\n_cell_length_b 4.28\n_cell_length_c 4.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2C\n_chemical_formula_sum 'Fe4 C2'\n_cell_volume 56.98\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe2 1 0.5 0.25 0.16 1.0\n Fe Fe3 1 0.5 0.75 0.84 1.0\n Fe Fe4 1 0.0 0.25 0.66 1.0\n Fe Fe5 1 0.0 0.75 0.34 1.0\n C C0 1 0.5 0.5 0.5 1.0\n C C1 1 0.0 0.0 0.0 1.0\n", "composition": "C2Fe4", "crystal_llm_rep": "2.8 4.3 4.7\n90 90 90\nFe\n0.50 0.25 0.16\nFe\n0.50 0.75 0.84\nFe\n0.00 0.25 0.66\nFe\n0.00 0.75 0.34\nC\n0.50 0.50 0.50\nC\n0.00 0.00 0.00", "composition_energy": 0.262, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09848", "zmatrix": "Cu\nHg 1 3.4\nO 2 3.0 1 90\nO 2 3.0 1 90 3 180", "atoms_params": {}, "local_env": "C2/m\nCu (1a) [O][Cu]([O])([O])[O]\nHg (1d) [O][Hg][O]\nO (2i) [Cu]O[Cu].[Hg]", "cif_p1": "data_CuHgO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.99\n_cell_length_b 3.75\n_cell_length_c 5.96\n_cell_angle_alpha 107.42\n_cell_angle_beta 104.51\n_cell_angle_gamma 66.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuHgO2\n_chemical_formula_sum 'Cu1 Hg1 O2'\n_cell_volume 57.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n O O2 1 0.61 0.99 0.22 1.0\n O O3 1 0.39 0.01 0.78 1.0\n", "composition": "CuHgO2", "crystal_llm_rep": "3.0 3.7 6.0\n107 104 66\nCu\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nO\n0.61 0.99 0.22\nO\n0.39 0.01 0.78", "composition_energy": 0.51, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09861", "zmatrix": "Li\nLi 1 2.9\nLi 1 3.0 2 61\nFe 2 3.0 1 61 3 -113\nO 3 2.0 1 47 2 -126\nO 4 1.8 2 43 1 54\nO 4 2.0 1 47 6 -180\nO 3 2.5 5 90 6 -180", "atoms_params": {}, "local_env": "I-4m2\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nLi (1c) [Li][O].[O].[O].[O].[O].[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li]O[Fe].[Li][Li].[Li].[Li]\nO (2f) [Li][Fe]O[Fe][Li].[Li].[Li]", "cif_p1": "data_Li3FeO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 5.18\n_cell_length_c 5.18\n_cell_angle_alpha 134.11\n_cell_angle_beta 134.11\n_cell_angle_gamma 66.92\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3FeO4\n_chemical_formula_sum 'Li3 Fe1 O4'\n_cell_volume 70.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.75 0.25 0.5 1.0\n Li Li2 1 0.5 0.5 0.0 1.0\n Fe Fe3 1 0.0 0.0 0.0 1.0\n O O4 1 0.5 1.0 0.5 1.0\n O O5 1 0.21 0.21 0.0 1.0\n O O6 1 0.0 0.5 0.5 1.0\n O O7 1 0.79 0.79 0.0 1.0\n", "composition": "FeLi3O4", "crystal_llm_rep": "5.2 5.2 5.2\n134 134 66\nLi\n0.25 0.75 0.50\nLi\n0.75 0.25 0.50\nLi\n0.50 0.50 0.00\nFe\n0.00 0.00 0.00\nO\n0.50 1.00 0.50\nO\n0.21 0.21 0.00\nO\n0.00 0.50 0.50\nO\n0.79 0.79 0.00", "composition_energy": 0.328, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09864", "zmatrix": "Mn\nMn 1 2.7\nMn 1 2.7 2 60\nNi 2 2.7 1 60 3 71\nN 1 1.9 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nNi (1a) [Mn]1234[Mn]567[Mn]891[Ni]1%1045[Mn]45%11[Mn@@]%122[Mn@]23[Mn@@]37[Mn@]76[Mn@]8([Mn@@]94%12)[Mn]%10%117[Mn]1523\nN (1b) [N@@]123[Mn]456[Mn]781[Mn]124[Mn@@]26[Mn]357[Mn@@]812\nMn (3c) [N][Mn][N]", "cif_p1": "data_Mn3NiN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3NiN\n_chemical_formula_sum 'Mn3 Ni1 N1'\n_cell_volume 56.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.0 0.5 0.5 1.0\n Mn Mn2 1 0.5 0.5 0.0 1.0\n Mn Mn3 1 0.5 0.0 0.5 1.0\n Ni Ni4 1 0.0 0.0 0.0 1.0\n N N0 1 0.5 0.5 0.5 1.0\n", "composition": "Mn3NNi", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.00 0.50 0.50\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", "composition_energy": 0.123, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09865", "zmatrix": "Te\nTe 1 4.6\nTe 1 4.4 2 58\nTe 2 4.4 3 64 1 -180\nPb 3 3.3 1 70 2 -115\nPb 2 3.1 3 48 4 58\nPb 3 3.1 2 48 1 -58\nPb 2 3.3 7 80 4 -69", "atoms_params": {}, "local_env": "Pnma\nTe (4c) [Pb][Te][Pb].[Pb].[Pb].[Pb].[Pb]\nPb (4c) [Te][Pb]([Te])[Te].[Te].[Te].[Te].[Pb].[Pb]", "cif_p1": "data_TePb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 7.09\n_cell_length_c 8.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePb\n_chemical_formula_sum 'Te4 Pb4'\n_cell_volume 280.85\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.25 0.12 0.19 1.0\n Te Te1 1 0.25 0.38 0.69 1.0\n Te Te2 1 0.75 0.62 0.31 1.0\n Te Te3 1 0.75 0.88 0.81 1.0\n Pb Pb4 1 0.25 0.72 0.04 1.0\n Pb Pb5 1 0.25 0.78 0.54 1.0\n Pb Pb6 1 0.75 0.22 0.46 1.0\n Pb Pb7 1 0.75 0.28 0.96 1.0\n", "composition": "Pb4Te4", "crystal_llm_rep": "4.7 7.1 8.4\n89 90 90\nTe\n0.25 0.12 0.19\nTe\n0.25 0.38 0.69\nTe\n0.75 0.62 0.31\nTe\n0.75 0.88 0.81\nPb\n0.25 0.72 0.04\nPb\n0.25 0.78 0.54\nPb\n0.75 0.22 0.46\nPb\n0.75 0.28 0.96", "composition_energy": 4.244000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09871", "zmatrix": "Li\nCo 1 2.7\nS 1 2.4 2 180\nS 2 4.1 1 73 3 0", "atoms_params": {}, "local_env": "R3m\nS (1a) [Li]S([Co])([Co])([Co])([Li])[Li]\nS (1a) [Li]S([Co])([Co])[Co]\nCo (1a) [Li]S[Co]([S])([S])([S])([S])[S]\nLi (1a) [Li][S].[S].[S].[S]", "cif_p1": "data_LiCoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 6.52\n_cell_length_c 3.42\n_cell_angle_alpha 105.21\n_cell_angle_beta 60.0\n_cell_angle_gamma 105.21\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoS2\n_chemical_formula_sum 'Li1 Co1 S2'\n_cell_volume 62.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.14 0.43 0.14 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n S S2 1 0.27 0.82 0.27 1.0\n S S3 1 0.73 0.2 0.73 1.0\n", "composition": "CoLiS2", "crystal_llm_rep": "3.4 6.5 3.4\n105 60 105\nLi\n0.14 0.43 0.14\nCo\n0.00 0.00 0.00\nS\n0.27 0.82 0.27\nS\n0.73 0.20 0.73", "composition_energy": 0.587, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-09875", "zmatrix": "Cr\nCu 1 5.6\nSe 2 2.3 1 50\nSe 2 4.5 1 56 3 -180", "atoms_params": {}, "local_env": "R3m\nSe (1a) [Cr][Cu][Se][Cu][Cr].[Cr][Cu]\nSe (1a) [Cr][Se][Cu].[Cr].[Cr]\nCr (1a) [Se][Cr]12([Se])([Se])[Se][Cu]([Se]1)[Se]2\nCu (1a) [Se][Cu]([Se])([Se])[Se]", "cif_p1": "data_CrCuSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 6.73\n_cell_angle_alpha 73.82\n_cell_angle_beta 73.82\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCuSe2\n_chemical_formula_sum 'Cr1 Cu1 Se2'\n_cell_volume 77.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 1.0 1.0\n Cu Cu1 1 0.86 0.86 0.43 1.0\n Se Se2 1 0.73 0.73 0.8 1.0\n Se Se3 1 0.26 0.26 0.23 1.0\n", "composition": "CrCuSe2", "crystal_llm_rep": "3.7 3.7 6.7\n73 73 60\nCr\n0.00 0.00 1.00\nCu\n0.86 0.86 0.43\nSe\n0.73 0.73 0.80\nSe\n0.26 0.26 0.23", "composition_energy": 0.602, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09883", "zmatrix": "Ti\nTi 1 3.0\nTi 1 3.6 2 106\nO 1 2.0 3 94 2 134\nO 1 2.0 2 41 4 14\nO 2 2.0 5 96 1 -80\nO 3 2.0 1 25 5 -3\nO 2 1.9 1 40 5 -178\nO 2 2.0 8 92 6 95", "atoms_params": {}, "local_env": "P1\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]\nO (1a) [Ti]O[Ti].[Ti]", "cif_p1": "data_TiO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79\n_cell_length_b 7.29\n_cell_length_c 2.98\n_cell_angle_alpha 78.18\n_cell_angle_beta 89.95\n_cell_angle_gamma 91.88\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO2\n_chemical_formula_sum 'Ti3 O6'\n_cell_volume 101.81\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.52 0.32 0.33 1.0\n Ti Ti1 1 0.48 0.68 0.65 1.0\n Ti Ti2 1 0.0 0.0 0.99 1.0\n O O3 1 0.82 0.13 0.44 1.0\n O O4 1 0.7 0.45 0.77 1.0\n O O5 1 0.69 0.81 0.09 1.0\n O O6 1 0.31 0.19 0.9 1.0\n O O7 1 0.3 0.55 0.22 1.0\n O O8 1 0.18 0.87 0.57 1.0\n", "composition": "O6Ti3", "crystal_llm_rep": "4.8 7.3 3.0\n78 89 91\nTi\n0.52 0.32 0.33\nTi\n0.48 0.68 0.65\nTi\n0.00 0.00 0.99\nO\n0.82 0.13 0.44\nO\n0.70 0.45 0.77\nO\n0.69 0.81 0.09\nO\n0.31 0.19 0.90\nO\n0.30 0.55 0.22\nO\n0.18 0.87 0.57", "composition_energy": 0.411, "geometry_energy": 0.8888888888888888}, {"mbid": "mb-log-gvrh-09897", "zmatrix": "Li\nSn 1 5.4\nS 1 2.7 2 1\nS 1 2.7 3 180 2 -136", "atoms_params": {}, "local_env": "R-3m\nSn (1a) [S][Sn]([S])([S])[S].[S].[S]\nLi (1b) [Li][S].[S].[S].[S].[S].[S]\nS (2c) [Li]S([Sn])([Sn])([Sn])([Li])[Li]", "cif_p1": "data_LiSnS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 6.68\n_cell_angle_alpha 73.46\n_cell_angle_beta 73.46\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSnS2\n_chemical_formula_sum 'Li1 Sn1 S2'\n_cell_volume 78.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.5 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n S S2 1 0.25 0.25 0.26 1.0\n S S3 1 0.75 0.75 0.74 1.0\n", "composition": "LiS2Sn", "crystal_llm_rep": "3.8 3.8 6.7\n73 73 60\nLi\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nS\n0.25 0.25 0.26\nS\n0.75 0.75 0.74", "composition_energy": 1.1400000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09898", "zmatrix": "Ni\nAg 1 18.3\nAg 1 5.0 2 0\nO 3 3.9 1 180 2 -90\nO 2 3.9 4 0 3 -90", "atoms_params": {}, "local_env": "R-3m\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nAg (2c) O1[Ag]234O[Ag@]56[Ag]783[Ag]392[Ag@]1([Ag]58)[Ag@]19[Ag@@]2([Ag]473[Ag]62)O1\nO (2c) [Ag]1[Ag][Ag]1.[Ni]O[Ni].[Ni]", "cif_p1": "data_Ni(AgO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.98\n_cell_length_b 7.98\n_cell_length_c 7.98\n_cell_angle_alpha 21.89\n_cell_angle_beta 21.89\n_cell_angle_gamma 21.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni(AgO)2\n_chemical_formula_sum 'Ni1 Ag2 O2'\n_cell_volume 61.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni2 1 0.0 0.0 0.0 1.0\n Ag Ag3 1 0.79 0.79 0.79 1.0\n Ag Ag4 1 0.21 0.21 0.21 1.0\n O O0 1 0.38 0.38 0.38 1.0\n O O1 1 0.62 0.62 0.62 1.0\n", "composition": "Ag2NiO2", "crystal_llm_rep": "8.0 8.0 8.0\n21 21 21\nNi\n0.00 0.00 0.00\nAg\n0.79 0.79 0.79\nAg\n0.21 0.21 0.21\nO\n0.38 0.38 0.38\nO\n0.62 0.62 0.62", "composition_energy": 0.207, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09906", "zmatrix": "Hf\nHf 1 3.2\nHf 2 3.1 1 111\nHf 1 3.1 2 111 3 180\nOs 1 3.1 2 58 3 -90\nOs 3 3.1 5 62 2 180\nOs 5 2.6 1 64 4 35\nOs 7 2.5 2 66 5 -147\nOs 8 2.5 7 60 1 -35\nOs 2 3.0 3 59 1 29\nOs 10 2.5 1 66 5 -92\nOs 11 2.5 10 60 5 30", "atoms_params": {}, "local_env": "P6_3/mmc\nOs (2a) [Hf]1234[Hf]567[Os]89%102[Hf]2%111[Os]1%12%133[Os]3%1445[Hf]456[Os]6%1578[Os]789%11[Hf]921[Os]%13%144([Os]%10%12367)[Hf]5%1589\nHf (4f) [Hf]12345[Os]6789[Os]%10%11%121[Os]1%13%142[Os]2%15%163[Os]3%17%184[Os]456([Hf]7%10123)[Os]128[Hf]359%11[Os]6%12%13[Hf]78%14%15[Os]9%16%17[Hf]%10%1841[Os]123[Os]567[Os]89%101\nOs (6h) [Os]12345[Os]6789[Os]%10%11%122[Os]2%13%141[Os]136%10[Hf]367[Os]7%10%155[Os]5%16%174[Hf]8%11([Hf]9375)[Hf]%12%13%16[Hf]%14%15%17[Hf]216%10", "cif_p1": "data_HfOs2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.22\n_cell_length_b 5.22\n_cell_length_c 8.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfOs2\n_chemical_formula_sum 'Hf4 Os8'\n_cell_volume 201.68\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.67 0.33 0.57 1.0\n Hf Hf1 1 0.33 0.67 0.43 1.0\n Hf Hf2 1 0.33 0.67 0.07 1.0\n Hf Hf3 1 0.67 0.33 0.93 1.0\n Os Os4 1 0.0 0.0 0.5 1.0\n Os Os5 1 0.0 0.0 0.0 1.0\n Os Os6 1 0.17 0.35 0.75 1.0\n Os Os7 1 0.17 0.83 0.75 1.0\n Os Os8 1 0.65 0.83 0.75 1.0\n Os Os9 1 0.83 0.65 0.25 1.0\n Os Os10 1 0.83 0.17 0.25 1.0\n Os Os11 1 0.35 0.17 0.25 1.0\n", "composition": "Hf4Os8", "crystal_llm_rep": "5.2 5.2 8.6\n90 90 120\nHf\n0.67 0.33 0.57\nHf\n0.33 0.67 0.43\nHf\n0.33 0.67 0.07\nHf\n0.67 0.33 0.93\nOs\n0.00 0.00 0.50\nOs\n0.00 0.00 0.00\nOs\n0.17 0.35 0.75\nOs\n0.17 0.83 0.75\nOs\n0.65 0.83 0.75\nOs\n0.83 0.65 0.25\nOs\n0.83 0.17 0.25\nOs\n0.35 0.17 0.25", "composition_energy": 0.584, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09916", "zmatrix": "Ca\nSb 1 7.5\nF 1 2.3 2 55\nF 1 2.3 3 90 2 45\nF 1 2.3 4 90 3 -90\nF 1 2.3 3 90 5 90\nF 1 2.3 4 90 5 -90\nF 1 2.3 6 90 7 90", "atoms_params": {}, "local_env": "R-3\nSb (1a) F[Sb](F)F.[F].[F].[F]\nCa (1b) F[Ca]F.[F].[F].[F].[F]\nF (6f) F[Sb].[Ca]", "cif_p1": "data_CaSbF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.02\n_cell_length_b 6.02\n_cell_length_c 6.02\n_cell_angle_alpha 57.89\n_cell_angle_beta 57.89\n_cell_angle_gamma 57.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSbF6\n_chemical_formula_sum 'Ca1 Sb1 F6'\n_cell_volume 146.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.5 0.5 0.5 1.0\n Sb Sb1 1 0.0 0.0 0.0 1.0\n F F2 1 0.33 0.14 0.77 1.0\n F F3 1 0.14 0.77 0.33 1.0\n F F4 1 0.23 0.67 0.86 1.0\n F F5 1 0.86 0.23 0.67 1.0\n F F6 1 0.67 0.86 0.23 1.0\n F F7 1 0.77 0.33 0.14 1.0\n", "composition": "CaF6Sb", "crystal_llm_rep": "6.0 6.0 6.0\n57 57 57\nCa\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nF\n0.33 0.14 0.77\nF\n0.14 0.77 0.33\nF\n0.23 0.67 0.86\nF\n0.86 0.23 0.67\nF\n0.67 0.86 0.23\nF\n0.77 0.33 0.14", "composition_energy": 0.9870000000000003, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-09917", "zmatrix": "W\nW 1 6.6\nO 1 1.7 2 96\nO 2 1.7 1 96 3 180\nF 3 2.9 1 100 2 -52\nF 5 2.8 2 48 1 101\nF 1 1.9 3 101 5 -27\nF 1 1.9 7 90 3 103\nF 2 1.9 4 103 6 22\nF 2 1.9 9 90 4 101\nF 8 3.0 10 45 7 -169\nF 11 2.8 4 31 10 -172", "atoms_params": {}, "local_env": "P-1\nF (2i) F[W]\nF (2i) F[W](F)F\nF (2i) F[W](F)F.F[W]\nF (2i) F[W]F\nO (2i) O=[W]\nW (2i) [O][W](F)(F)(F)F", "cif_p1": "data_WOF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.43\n_cell_length_b 5.26\n_cell_length_c 6.14\n_cell_angle_alpha 81.04\n_cell_angle_beta 102.42\n_cell_angle_gamma 86.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WOF4\n_chemical_formula_sum 'W2 O2 F8'\n_cell_volume 199.65\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.21 0.87 0.74 1.0\n W W1 1 0.79 0.13 0.26 1.0\n O O2 1 0.26 0.66 1.0 1.0\n O O3 1 0.74 0.34 0.0 1.0\n F F4 1 0.14 0.18 0.84 1.0\n F F5 1 0.09 0.15 0.38 1.0\n F F6 1 0.25 0.63 0.55 1.0\n F F7 1 0.49 0.98 0.74 1.0\n F F8 1 0.51 0.02 0.26 1.0\n F F9 1 0.75 0.37 0.45 1.0\n F F10 1 0.91 0.85 0.62 1.0\n F F11 1 0.86 0.82 0.16 1.0\n", "composition": "F8O2W2", "crystal_llm_rep": "6.4 5.3 6.1\n81 102 86\nW\n0.21 0.87 0.74\nW\n0.79 0.13 0.26\nO\n0.26 0.66 1.00\nO\n0.74 0.34 0.00\nF\n0.14 0.18 0.84\nF\n0.09 0.15 0.38\nF\n0.25 0.63 0.55\nF\n0.49 0.98 0.74\nF\n0.51 0.02 0.26\nF\n0.75 0.37 0.45\nF\n0.91 0.85 0.62\nF\n0.86 0.82 0.16", "composition_energy": 0.6540000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09922", "zmatrix": "K\nK 1 3.8\nHf 2 4.2 1 63\nF 3 2.2 2 35 1 110\nF 1 2.6 2 44 4 180\nF 3 2.2 4 66 1 37\nF 1 2.8 6 80 3 -81\nF 3 2.1 6 72 4 78\nF 2 2.8 4 80 8 92", "atoms_params": {}, "local_env": "P-62m\nHf (1a) F[Hf](F)(F)(F)(F)F.[F].[F].[F]\nK (2d) F[K].[F].[F].[F].[F].[F].[F].[F].[F]\nF (3f) F[Hf](F)(F)(F)F.[K].[K].[K].[K]\nF (3g) F[Hf](F)(F)F.F[Hf](F)F.[K].[K]", "cif_p1": "data_K2HfF6\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.52\n_cell_length_b 6.52\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2HfF6\n_chemical_formula_sum 'K2 Hf1 F6'\n_cell_volume 128.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K6 1 0.67 0.33 0.5 1.0\n K K7 1 0.33 0.67 0.5 1.0\n Hf Hf8 1 0.0 0.0 0.0 1.0\n F F0 1 0.0 0.22 0.5 1.0\n F F1 1 0.78 0.78 0.5 1.0\n F F2 1 0.22 0.0 0.5 1.0\n F F3 1 0.68 0.0 0.0 1.0\n F F4 1 0.32 0.32 0.0 1.0\n F F5 1 0.0 0.68 0.0 1.0\n", "composition": "F6HfK2", "crystal_llm_rep": "6.5 6.5 3.5\n90 90 120\nK\n0.67 0.33 0.50\nK\n0.33 0.67 0.50\nHf\n0.00 0.00 0.00\nF\n0.00 0.22 0.50\nF\n0.78 0.78 0.50\nF\n0.22 0.00 0.50\nF\n0.68 0.00 0.00\nF\n0.32 0.32 0.00\nF\n0.00 0.68 0.00", "composition_energy": 0.44199999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09929", "zmatrix": "Co\nCu 1 4.0\nCu 1 4.0 2 60\nSn 3 4.0 2 60 1 -71\nSe 4 2.7 2 91 3 91\nSe 1 2.4 2 34 3 29\nSe 3 2.4 6 108 1 61\nSe 2 2.4 6 108 7 36", "atoms_params": {}, "local_env": "I-42m\nCo (1a) [Se][Co]([Se])([Se])[Se]\nSn (1b) [Se][Sn]([Se])([Se])[Se]\nCu (2d) [Se][Cu]([Se])([Se])[Se]\nSe (4i) [Co][Se][Cu].[Cu].[Sn]", "cif_p1": "data_CoCu2SnSe4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.7\n_cell_length_b 5.7\n_cell_length_c 6.94\n_cell_angle_alpha 114.27\n_cell_angle_beta 114.27\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoCu2SnSe4\n_chemical_formula_sum 'Co1 Cu2 Sn1 Se4'\n_cell_volume 183.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.75 0.25 0.5 1.0\n Cu Cu2 1 0.25 0.75 0.5 1.0\n Sn Sn3 1 0.5 0.5 0.0 1.0\n Se Se4 1 0.9 0.9 0.26 1.0\n Se Se5 1 0.36 0.36 0.26 1.0\n Se Se6 1 0.1 0.64 0.74 1.0\n Se Se7 1 0.64 0.1 0.74 1.0\n", "composition": "CoCu2Se4Sn", "crystal_llm_rep": "5.7 5.7 6.9\n114 114 90\nCo\n0.00 0.00 0.00\nCu\n0.75 0.25 0.50\nCu\n0.25 0.75 0.50\nSn\n0.50 0.50 0.00\nSe\n0.90 0.90 0.26\nSe\n0.36 0.36 0.26\nSe\n0.10 0.64 0.74\nSe\n0.64 0.10 0.74", "composition_energy": 1.7549999999999997, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-09935", "zmatrix": "Pr\nPt 1 3.0\nPt 2 3.0 1 60\nPt 3 3.0 1 60 2 71", "atoms_params": {}, "local_env": "Pm-3m\nPr (1a) [Pt@]123[Pt@]45[Pt@@]63[Pt]378[Pt@@]92[Pt@]21[Pt@]14[Pt]4%105[Pt]567[Pr]6784[Pt]421[Pt]396[Pt]%10574\nPt (3c) [Pr@]123[Pt@]45[Pt@@]61[Pt]178[Pt@]94[Pr]4%105[Pt]5%113[Pt@@]32[Pr]2%1261[Pt@]13[Pt]345[Pt]7%10%112[Pr]89%1213", "cif_p1": "data_PrPt3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrPt3\n_chemical_formula_sum 'Pr1 Pt3'\n_cell_volume 75.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.0 0.5 0.5 1.0\n Pt Pt2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.5 0.0 0.5 1.0\n", "composition": "PrPt3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nPr\n0.00 0.00 0.00\nPt\n0.00 0.50 0.50\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", "composition_energy": 0.25, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09946", "zmatrix": "Li\nLi 1 3.9\nFe 1 3.4 2 153\nFe 3 3.2 1 62 2 0\nF 1 2.0 2 72 3 116\nF 2 2.0 5 57 1 -115\nF 1 1.9 3 24 5 -74\nF 1 1.9 4 24 7 180\nF 2 1.9 6 109 5 37\nF 2 1.9 9 104 6 -116\nF 1 2.0 7 109 8 116\nF 2 2.0 9 109 10 -116", "atoms_params": {}, "local_env": "Cmcm\nFe (2a) F[Fe](F)(F)(F)(F)F\nLi (2c) [Li]F.[F].[F].[F]\nF (4f) [Li]F.[Fe]\nF (4g) [Li]F.[Fe].[Fe]", "cif_p1": "data_LiFeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 6.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 71.69\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeF4\n_chemical_formula_sum 'Li2 Fe2 F8'\n_cell_volume 156.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.36 0.36 0.25 1.0\n Li Li1 1 0.64 0.64 0.75 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n Fe Fe3 1 0.0 0.0 0.5 1.0\n F F4 1 0.21 0.77 0.25 1.0\n F F5 1 0.23 0.79 0.75 1.0\n F F6 1 0.22 0.22 0.02 1.0\n F F7 1 0.22 0.22 0.48 1.0\n F F8 1 0.78 0.78 0.52 1.0\n F F9 1 0.78 0.78 0.98 1.0\n F F10 1 0.77 0.21 0.25 1.0\n F F11 1 0.79 0.23 0.75 1.0\n", "composition": "F8Fe2Li2", "crystal_llm_rep": "5.1 5.1 6.3\n90 90 71\nLi\n0.36 0.36 0.25\nLi\n0.64 0.64 0.75\nFe\n0.00 0.00 0.00\nFe\n0.00 0.00 0.50\nF\n0.21 0.77 0.25\nF\n0.23 0.79 0.75\nF\n0.22 0.22 0.02\nF\n0.22 0.22 0.48\nF\n0.78 0.78 0.52\nF\n0.78 0.78 0.98\nF\n0.77 0.21 0.25\nF\n0.79 0.23 0.75", "composition_energy": 0.4759999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09949", "zmatrix": "Ru\nRh 1 2.7\nRh 1 2.7 2 60\nRh 1 2.7 2 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nRu (1a) [Rh@]123[Rh@]45[Rh@]63[Rh]378[Rh@@]92[Rh@]21[Rh@@]14[Rh]4%105[Rh]567[Ru]6784[Rh]421[Rh]396[Rh]%10574\nRh (3c) [Rh]12345[Rh]678[Rh]9%101[Rh]1%112[Rh]236[Ru@@]38[Rh@]68[Rh]%125([Ru]491[Rh@]1%12[Ru@@]%112[Rh@@]381)[Ru@]7%106", "cif_p1": "data_RuRh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuRh3\n_chemical_formula_sum 'Ru1 Rh3'\n_cell_volume 56.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.0 0.5 0.5 1.0\n Rh Rh2 1 0.5 0.0 0.5 1.0\n Rh Rh3 1 0.5 0.5 0.0 1.0\n", "composition": "Rh3Ru", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nRu\n0.00 0.00 0.00\nRh\n0.00 0.50 0.50\nRh\n0.50 0.00 0.50\nRh\n0.50 0.50 0.00", "composition_energy": 0.215, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-09962", "zmatrix": "Fe\nFe 1 6.5\nFe 1 3.5 2 25\nFe 3 2.9 2 63 1 0\nO 3 1.9 4 100 1 -91\nO 2 1.9 3 22 4 0\nO 1 1.9 4 22 3 0\nO 4 1.9 7 97 6 97\nF 5 3.1 3 94 6 -137\nF 3 2.1 5 90 9 -38\nF 3 2.1 10 75 9 -49\nF 3 2.2 10 84 6 88", "atoms_params": {}, "local_env": "P2_1/c\nO (4e) [Fe]O[Fe].[Fe]\nFe (4e) [O][Fe](F)(F)(F)([O])[O]\nF (4e) [O][Fe](F)(F)[O].[O][Fe](F)F.[O][Fe](F)F", "cif_p1": "data_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 5.7\n_cell_length_c 6.24\n_cell_angle_alpha 123.6\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 140.55\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.98 0.98 0.97 1.0\n Fe Fe1 1 0.02 0.02 0.53 1.0\n Fe Fe2 1 0.48 0.52 0.53 1.0\n Fe Fe3 1 0.52 0.48 0.97 1.0\n O O4 1 0.19 0.81 0.65 1.0\n O O5 1 0.31 0.31 0.65 1.0\n O O6 1 0.69 0.69 0.85 1.0\n O O7 1 0.81 0.19 0.85 1.0\n F F8 1 0.19 0.81 0.16 1.0\n F F9 1 0.31 0.31 0.16 1.0\n F F10 1 0.69 0.69 0.34 1.0\n F F11 1 0.81 0.19 0.34 1.0\n", "composition": "F4Fe4O4", "crystal_llm_rep": "4.7 5.7 6.2\n123 90 90\nFe\n0.98 0.98 0.97\nFe\n0.02 0.02 0.53\nFe\n0.48 0.52 0.53\nFe\n0.52 0.48 0.97\nO\n0.19 0.81 0.65\nO\n0.31 0.31 0.65\nO\n0.69 0.69 0.85\nO\n0.81 0.19 0.85\nF\n0.19 0.81 0.16\nF\n0.31 0.31 0.16\nF\n0.69 0.69 0.34\nF\n0.81 0.19 0.34", "composition_energy": 0.49199999999999994, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09986", "zmatrix": "Sr\nCo 1 3.3\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 3 90 1 45", "atoms_params": {}, "local_env": "Pm-3m\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Co]O[Co]", "cif_p1": "data_SrCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCoO3\n_chemical_formula_sum 'Sr1 Co1 O3'\n_cell_volume 57.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.5 0.5 0.5 1.0\n Co Co1 1 0.0 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.0 0.5 0.0 1.0\n O O4 1 0.5 0.0 0.0 1.0\n", "composition": "CoO3Sr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSr\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", "composition_energy": 0.429, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-09987", "zmatrix": "Li\nLi 1 3.1\nTi 1 2.9 2 62\nMn 3 3.1 1 62 2 -116\nO 3 1.9 4 42 1 127\nO 3 2.1 1 45 4 57\nO 3 1.9 2 42 6 180\nO 2 2.3 7 100 6 -180", "atoms_params": {}, "local_env": "I-4m2\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nLi (1d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li][Ti]1O[Ti]([Mn]1)([Li])[Li]\nO (2f) [Li][Mn]O[Ti].[Li][Mn][Li]", "cif_p1": "data_Li2TiMnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 5.47\n_cell_length_c 5.47\n_cell_angle_alpha 135.74\n_cell_angle_beta 135.74\n_cell_angle_gamma 64.38\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2TiMnO4\n_chemical_formula_sum 'Li2 Ti1 Mn1 O4'\n_cell_volume 78.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.25 0.75 0.5 1.0\n Li Li1 1 0.5 0.5 0.0 1.0\n Ti Ti2 1 0.75 0.25 0.5 1.0\n Mn Mn3 1 0.0 0.0 0.0 1.0\n O O4 1 0.54 0.04 0.5 1.0\n O O5 1 0.25 0.25 0.0 1.0\n O O6 1 0.96 0.46 0.5 1.0\n O O7 1 0.75 0.75 0.0 1.0\n", "composition": "Li2MnO4Ti", "crystal_llm_rep": "5.5 5.5 5.5\n135 135 64\nLi\n0.25 0.75 0.50\nLi\n0.50 0.50 0.00\nTi\n0.75 0.25 0.50\nMn\n0.00 0.00 0.00\nO\n0.54 0.04 0.50\nO\n0.25 0.25 0.00\nO\n0.96 0.46 0.50\nO\n0.75 0.75 0.00", "composition_energy": 0.32, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-09990", "zmatrix": "Ba\nBa 1 5.1\nBa 2 3.9 1 92\nBa 1 3.9 2 60 3 64\nS 4 3.2 3 51 2 -169\nS 2 3.2 1 41 4 -146\nS 6 2.1 2 71 1 66\nS 4 3.2 2 48 3 71\nS 1 3.1 4 53 7 -92\nS 2 3.1 4 43 3 54", "atoms_params": {}, "local_env": "I4_1md\nS (2a) [Ba]S12([Ba])([Ba][Ba]2)[Ba][Ba]1\nBa (2a) [S][Ba][S].[S].[S].[S].[S].[S].[S].[S]\nBa (2a) [S][Ba][S].[S][S].[S][S].[S][S].[S]\nS (4b) [S][S]", "cif_p1": "data_Ba2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.09\n_cell_length_b 6.09\n_cell_length_c 9.15\n_cell_angle_alpha 109.45\n_cell_angle_beta 109.45\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2S3\n_chemical_formula_sum 'Ba4 S6'\n_cell_volume 299.96\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba6 1 0.95 0.45 0.91 1.0\n Ba Ba7 1 0.2 0.2 0.41 1.0\n Ba Ba8 1 0.55 0.05 0.1 1.0\n Ba Ba9 1 0.8 0.8 0.6 1.0\n S S0 1 0.97 0.64 0.28 1.0\n S S1 1 0.39 0.22 0.78 1.0\n S S2 1 0.39 0.57 0.78 1.0\n S S3 1 0.32 0.64 0.28 1.0\n S S4 1 1.0 1.0 1.0 1.0\n S S5 1 0.75 0.25 0.5 1.0\n", "composition": "Ba4S6", "crystal_llm_rep": "6.1 6.1 9.2\n109 109 89\nBa\n0.95 0.45 0.91\nBa\n0.20 0.20 0.41\nBa\n0.55 0.05 0.10\nBa\n0.80 0.80 0.60\nS\n0.97 0.64 0.28\nS\n0.39 0.22 0.78\nS\n0.39 0.57 0.78\nS\n0.32 0.64 0.28\nS\n1.00 1.00 1.00\nS\n0.75 0.25 0.50", "composition_energy": 3.1, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-09991", "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.1 2 90\nMg 2 3.1 3 46 1 180\nMg 1 3.1 3 62 2 125\nMg 2 3.1 1 59 5 0\nAl 3 3.1 4 59 2 -56\nZn 4 3.1 2 61 7 -72", "atoms_params": {}, "local_env": "Amm2\nMg (1a) [Mg]1[Zn]2[Mg][Zn]1[Mg]2.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1\nMg (1a) [Mg][Mg][Mg][Mg][Mg][Al]([Mg][Mg][Mg][Mg][Mg])[Mg][Al]\nZn (1b) [Mg][Zn]12([Mg])([Mg][Mg]2)[Mg][Mg]1.[Mg][Mg].[Mg].[Mg].[Al].[Al]\nAl (1b) [Mg][Zn][Mg][Al]1[Mg][Mg][Zn][Mg][Mg]1.[Mg][Mg].[Mg].[Mg]\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Mg][Zn][Mg][Zn][Mg].[Mg][Al][Mg][Al]\nMg (2e) [Mg]1[Mg][Mg][Al]1.[Mg]1[Mg][Mg][Zn]1.[Al]1[Mg][Zn][Mg]1.[Mg]", "cif_p1": "data_Mg6AlZn\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.27\n_cell_length_c 4.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.36\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6AlZn\n_chemical_formula_sum 'Mg6 Al1 Zn1'\n_cell_volume 166.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.83 0.25 1.0\n Mg Mg2 1 0.33 0.16 0.75 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.84 0.67 0.75 1.0\n Al Al6 1 0.17 0.33 0.25 1.0\n Zn Zn7 1 0.17 0.83 0.25 1.0\n", "composition": "AlMg6Zn", "crystal_llm_rep": "6.2 6.3 5.0\n90 90 120\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.16 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.84 0.67 0.75\nAl\n0.17 0.33 0.25\nZn\n0.17 0.83 0.25", "composition_energy": 1.295, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10003", "zmatrix": "Tm\nZr 1 3.3", "atoms_params": {}, "local_env": "P-6m2\nZr (1c) [Tm]1234[Tm]567[Tm]891[Zr]1%1045[Tm]45%11[Zr@@]%122[Zr@]34[Zr@@]27[Zr@@]36[Zr@]48[Zr@@]9%12[Tm]154[Tm]%10%1123\nTm (1f) [Zr]1234[Zr]567[Zr]891[Tm]1%1045[Zr]45%11[Tm@@]%122[Tm@]34[Tm@@]27[Tm@@]36[Tm@@]48[Tm@]9%12[Zr]154[Zr]%10%1123", "cif_p1": "data_TmZr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 5.32\n_cell_angle_alpha 89.99\n_cell_angle_beta 90.01\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TmZr\n_chemical_formula_sum 'Tm1 Zr1'\n_cell_volume 52.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tm Tm0 1 0.67 0.33 0.75 1.0\n Zr Zr1 1 0.33 0.67 0.25 1.0\n", "composition": "TmZr", "crystal_llm_rep": "3.4 3.4 5.3\n89 90 120\nTm\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25", "composition_energy": 0.07500000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10007", "zmatrix": "Mg\nMg 1 10.0\nFe 1 2.9 2 0\nFe 2 2.9 3 0 1 -90\nO 3 1.9 4 62 1 78\nO 4 1.9 5 51 3 103\nO 4 1.9 5 51 6 154\nO 3 1.9 6 51 5 154\nO 3 1.9 7 51 8 103\nO 4 1.9 9 51 8 -70", "atoms_params": {}, "local_env": "R-3\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nMg (2c) [O][Mg][O].[O].[O].[O].[O]\nO (6f) [Mg][Mg][Fe]O[Fe]", "cif_p1": "data_MgFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.51\n_cell_length_b 5.51\n_cell_length_c 5.51\n_cell_angle_alpha 55.14\n_cell_angle_beta 55.14\n_cell_angle_gamma 55.14\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFeO3\n_chemical_formula_sum 'Mg2 Fe2 O6'\n_cell_volume 104.73\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.14 0.14 0.14 1.0\n Mg Mg1 1 0.86 0.86 0.86 1.0\n Fe Fe2 1 0.35 0.35 0.35 1.0\n Fe Fe3 1 0.65 0.65 0.65 1.0\n O O4 1 0.06 0.72 0.46 1.0\n O O5 1 0.54 0.94 0.28 1.0\n O O6 1 0.28 0.54 0.94 1.0\n O O7 1 0.72 0.46 0.06 1.0\n O O8 1 0.46 0.06 0.72 1.0\n O O9 1 0.94 0.28 0.54 1.0\n", "composition": "Fe2Mg2O6", "crystal_llm_rep": "5.5 5.5 5.5\n55 55 55\nMg\n0.14 0.14 0.14\nMg\n0.86 0.86 0.86\nFe\n0.35 0.35 0.35\nFe\n0.65 0.65 0.65\nO\n0.06 0.72 0.46\nO\n0.54 0.94 0.28\nO\n0.28 0.54 0.94\nO\n0.72 0.46 0.06\nO\n0.46 0.06 0.72\nO\n0.94 0.28 0.54", "composition_energy": 0.6080000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10008", "zmatrix": "Li\nLi 1 3.0\nLi 2 2.9 1 119\nTa 1 2.9 2 119 3 180\nO 3 2.2 2 90 1 -146\nO 5 3.2 3 140 2 -135\nO 2 2.2 5 53 3 180\nO 2 2.1 3 45 7 -99", "atoms_params": {}, "local_env": "I4/mmm\nTa (1a) [O][Ta]([O])([O])([O])([O])[O]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li][Ta]O[Ta]([Li])[Li].[Li]\nLi (2d) [Li][O].[O].[O].[O].[O].[O]\nO (2e) [Li]O[Ta].[Li][Li].[Li].[Li]", "cif_p1": "data_Li3TaO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.84\n_cell_length_b 7.85\n_cell_length_c 5.25\n_cell_angle_alpha 28.92\n_cell_angle_beta 56.18\n_cell_angle_gamma 41.94\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li3TaO4\n_chemical_formula_sum 'Li3 Ta1 O4'\n_cell_volume 74.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.0 1.0\n Li Li1 1 0.25 0.5 0.0 1.0\n Li Li2 1 0.75 0.5 0.0 1.0\n Ta Ta7 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.5 1.0\n O O4 1 0.22 1.0 0.56 1.0\n O O5 1 0.0 0.5 0.5 1.0\n O O6 1 0.78 0.0 0.44 1.0\n", "composition": "Li3O4Ta", "crystal_llm_rep": "5.8 7.9 5.2\n28 56 41\nLi\n0.50 0.00 0.00\nLi\n0.25 0.50 0.00\nLi\n0.75 0.50 0.00\nTa\n0.00 0.00 0.00\nO\n0.50 0.50 0.50\nO\n0.22 1.00 0.56\nO\n0.00 0.50 0.50\nO\n0.78 0.00 0.44", "composition_energy": 0.396, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10012", "zmatrix": "Cs\nK 1 5.2\nI 2 3.5 1 47\nCl 1 3.5 2 47 3 -180", "atoms_params": {}, "local_env": "P4/mmm\nK (1a) [K]I.[Cl].[Cl].[I].[I].[I]\nCl (1b) Cl[Cs].[K].[K].[Cs].[Cs].[Cs]\nI (1c) [K]I.[K].[K].[K].[Cs].[Cs]\nCs (1d) Cl[Cs].[Cl].[Cl].[Cl].[I].[I]", "cif_p1": "data_CsKICl\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 7.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsKICl\n_chemical_formula_sum 'Cs1 K1 I1 Cl1'\n_cell_volume 187.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.5 0.5 0.5 1.0\n K K1 1 0.0 0.0 0.0 1.0\n I I2 1 0.5 0.5 0.0 1.0\n Cl Cl3 1 0.0 0.0 0.5 1.0\n", "composition": "ClCsIK", "crystal_llm_rep": "5.0 5.0 7.5\n90 90 90\nCs\n0.50 0.50 0.50\nK\n0.00 0.00 0.00\nI\n0.50 0.50 0.00\nCl\n0.00 0.00 0.50", "composition_energy": 0.646, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10013", "zmatrix": "Mg\nMg 1 5.6\nMg 2 3.2 1 30\nMg 3 3.3 1 61 2 -71\nMg 2 3.3 4 89 3 137\nMg 4 3.2 5 30 2 -90\nCd 1 3.1 3 60 4 -71\nBi 6 3.1 5 60 4 0", "atoms_params": {}, "local_env": "Amm2\nCd (1a) [Bi][Mg][Mg][Cd]12([Mg][Mg][Bi])([Mg][Mg][Mg][Mg]1)[Mg][Mg]2\nMg (1a) [Mg]1=[Mg][Cd][Mg]=[Cd]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg]\nMg (1b) [Mg]1[Mg][Bi]2[Mg][Bi]1[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1\nBi (1b) [Mg][Mg][Bi]1[Mg]=[Mg][Mg]=[Mg]1.[Mg][Mg].[Mg][Mg].[Cd].[Cd]\nMg (2d) [Mg][Bi][Mg][Cd]12([Mg][Mg][Bi]([Mg]2)[Mg])[Mg][Mg]1.[Mg][Cd]\nMg (2e) [Cd]1[Mg][Mg]1.[Bi][Mg][Mg][Mg][Mg][Cd]1[Mg][Mg]1.[Mg][Bi]", "cif_p1": "data_Mg6CdBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42\n_cell_length_b 6.42\n_cell_length_c 5.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdBi\n_chemical_formula_sum 'Mg6 Cd1 Bi1'\n_cell_volume 190.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.16 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.34 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.34 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.16 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Cd Cd6 1 0.15 0.35 0.25 1.0\n Bi Bi7 1 0.34 0.16 0.75 1.0\n", "composition": "BiCdMg6", "crystal_llm_rep": "6.4 6.4 5.4\n90 90 121\nMg\n0.16 0.83 0.25\nMg\n0.67 0.34 0.25\nMg\n0.67 0.83 0.25\nMg\n0.34 0.66 0.75\nMg\n0.84 0.16 0.75\nMg\n0.83 0.67 0.75\nCd\n0.15 0.35 0.25\nBi\n0.34 0.16 0.75", "composition_energy": 1.412, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10015", "zmatrix": "Na\nAl 1 8.0\nO 2 4.4 1 180\nO 1 3.7 2 0 3 -90", "atoms_params": {}, "local_env": "R-3m\nNa (1a) [Na]O[Na].[Na]O[Na].[O][Na].[O][Na].[O][Na].[O]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (2c) [Al]O[Al].[Na][Na].[Na].[Al]", "cif_p1": "data_NaAlO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.62\n_cell_length_b 5.62\n_cell_length_c 5.62\n_cell_angle_alpha 29.91\n_cell_angle_beta 29.91\n_cell_angle_gamma 29.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlO2\n_chemical_formula_sum 'Na1 Al1 O2'\n_cell_volume 39.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na2 1 0.0 0.0 0.0 1.0\n Al Al3 1 0.5 0.5 0.5 1.0\n O O0 1 0.77 0.77 0.77 1.0\n O O1 1 0.23 0.23 0.23 1.0\n", "composition": "AlNaO2", "crystal_llm_rep": "5.6 5.6 5.6\n29 29 29\nNa\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.77 0.77 0.77\nO\n0.23 0.23 0.23", "composition_energy": 0.655, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10017", "zmatrix": "Na\nNa 1 3.3\nNa 1 3.1 2 89\nNa 2 3.1 1 61 3 -127\nNa 3 3.1 1 61 4 78\nNa 4 3.1 2 61 1 175\nNa 5 3.2 3 88 1 -127\nNa 4 3.2 6 62 2 175\nNa 7 3.1 5 61 4 41\nNa 8 3.1 6 88 4 127\nNa 9 3.1 7 61 10 -32\nNa 10 3.1 8 61 9 -35\nCo 4 3.1 6 63 2 -73\nCo 3 3.1 1 63 7 -37\nCo 14 2.9 10 0 12 125\nCo 9 3.1 7 63 11 -73\nO 3 2.3 5 55 1 -65\nO 13 1.8 4 47 2 55\nO 14 1.8 2 41 1 53\nO 13 1.8 6 44 4 61\nO 14 1.8 7 41 3 0\nO 15 1.9 14 41 4 -50\nO 14 1.9 15 41 9 -50\nO 15 1.8 6 41 10 0\nO 16 1.8 7 44 9 60\nO 15 1.8 11 41 12 53\nO 16 1.8 9 46 11 55\nO 10 2.4 8 55 12 -65", "atoms_params": {}, "local_env": "Pmn2_1\nO (2a) [Co]O[Co].[Na][Na].[Na].[Na]\nO (2a) [Na]O[Co].[Na][Na].[Na]\nO (2a) [Na]O[Co].[Na][Na].[Na]\nO (2a) [Na]O[Co].[Na][Na].[Na]\nO (2a) [Na]O[Co].[Na][Na].[Na]\nO (2a) [Na][Co]O[Co].[Na][Na].[Na]\nCo (2a) [O][Co]([O])([O])[O]\nCo (2a) [O][Co]([O])([O])[O]\nNa (2a) [O][Na].[O].[O].[O]\nNa (2a) [O][Na].[O].[O].[O]\nNa (2a) [O][Na].[O].[O].[O].[O]\nNa (2a) [O][Na].[O].[O].[O].[O]\nNa (2a) [O][Na].[O][Na].[O].[O].[O]\nNa (2a) [O][Na].[O][Na].[O].[O].[O]", "cif_p1": "data_Na3CoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.06\n_cell_length_b 9.23\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.96\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na3CoO3\n_chemical_formula_sum 'Na12 Co4 O12'\n_cell_volume 377.74\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.13 0.63 0.0 1.0\n Na Na1 1 0.13 0.37 0.5 1.0\n Na Na2 1 0.14 0.86 0.5 1.0\n Na Na3 1 0.36 0.36 0.0 1.0\n Na Na4 1 0.37 0.87 0.0 1.0\n Na Na5 1 0.37 0.13 0.5 1.0\n Na Na6 1 0.63 0.87 0.5 1.0\n Na Na7 1 0.63 0.13 0.0 1.0\n Na Na8 1 0.64 0.64 0.0 1.0\n Na Na9 1 0.85 0.14 0.5 1.0\n Na Na10 1 0.87 0.63 0.5 1.0\n Na Na11 1 0.87 0.37 0.0 1.0\n Co Co12 1 0.11 0.11 0.0 1.0\n Co Co13 1 0.39 0.61 0.5 1.0\n Co Co14 1 0.61 0.39 0.5 1.0\n Co Co15 1 0.89 0.89 0.0 1.0\n O O16 1 0.09 0.9 0.0 1.0\n O O17 1 0.11 0.31 0.0 1.0\n O O18 1 0.19 0.61 0.5 1.0\n O O19 1 0.31 0.11 0.0 1.0\n O O20 1 0.39 0.81 0.5 1.0\n O O21 1 0.41 0.4 0.5 1.0\n O O22 1 0.59 0.6 0.5 1.0\n O O23 1 0.61 0.19 0.5 1.0\n O O24 1 0.69 0.89 0.0 1.0\n O O25 1 0.81 0.39 0.5 1.0\n O O26 1 0.89 0.69 0.0 1.0\n O O27 1 0.91 0.1 0.0 1.0\n", "composition": "Co4Na12O12", "crystal_llm_rep": "9.1 9.2 4.5\n90 90 89\nNa\n0.13 0.63 0.00\nNa\n0.13 0.37 0.50\nNa\n0.14 0.86 0.50\nNa\n0.36 0.36 0.00\nNa\n0.37 0.87 0.00\nNa\n0.37 0.13 0.50\nNa\n0.63 0.87 0.50\nNa\n0.63 0.13 0.00\nNa\n0.64 0.64 0.00\nNa\n0.85 0.14 0.50\nNa\n0.87 0.63 0.50\nNa\n0.87 0.37 0.00\nCo\n0.11 0.11 0.00\nCo\n0.39 0.61 0.50\nCo\n0.61 0.39 0.50\nCo\n0.89 0.89 0.00\nO\n0.09 0.90 0.00\nO\n0.11 0.31 0.00\nO\n0.19 0.61 0.50\nO\n0.31 0.11 0.00\nO\n0.39 0.81 0.50\nO\n0.41 0.40 0.50\nO\n0.59 0.60 0.50\nO\n0.61 0.19 0.50\nO\n0.69 0.89 0.00\nO\n0.81 0.39 0.50\nO\n0.89 0.69 0.00\nO\n0.91 0.10 0.00", "composition_energy": 1.1360000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10020", "zmatrix": "Eu\nSi 1 3.2\nSi 2 2.4 1 68", "atoms_params": {}, "local_env": "P6/mmm\nEu (1a) [Si]1=[Si][Si]2[Eu@@]3([Si]1[Si]=[Si]2)[Si]1[Si]=[Si][Si]3[Si]=[Si]1\nSi (2d) [Eu][Si]1[Eu]2[Si@@]34[Si]1([Eu])([Eu])[Si]1[Eu@]23[Eu]41", "cif_p1": "data_EuSi2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuSi2\n_chemical_formula_sum 'Eu1 Si2'\n_cell_volume 60.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.67 0.33 0.5 1.0\n Si Si1 1 0.33 0.67 0.5 1.0\n", "composition": "EuSi2", "crystal_llm_rep": "4.1 4.1 4.2\n90 90 120\nEu\n0.00 0.00 0.00\nSi\n0.67 0.33 0.50\nSi\n0.33 0.67 0.50", "composition_energy": 0.2787572815533981, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10025", "zmatrix": "S\nS 1 8.1\nS 1 8.1 2 60\nS 3 4.7 2 32 1 159\nS 3 4.7 1 32 4 -148\nS 2 4.7 1 32 4 148", "atoms_params": {}, "local_env": "R-3\nS (6f) [S]S[S]", "cif_p1": "data_S\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.64\n_cell_length_b 6.64\n_cell_length_c 6.64\n_cell_angle_alpha 113.09\n_cell_angle_beta 113.09\n_cell_angle_gamma 113.09\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural S\n_chemical_formula_sum S6\n_cell_volume 189.2\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n S S0 1 0.23 0.12 0.9 1.0\n S S1 1 0.9 0.23 0.12 1.0\n S S2 1 0.12 0.9 0.23 1.0\n S S3 1 0.77 0.88 0.1 1.0\n S S4 1 0.1 0.77 0.88 1.0\n S S5 1 0.88 0.1 0.77 1.0\n", "composition": "S6", "crystal_llm_rep": "6.6 6.6 6.6\n113 113 113\nS\n0.23 0.12 0.90\nS\n0.90 0.23 0.12\nS\n0.12 0.90 0.23\nS\n0.77 0.88 0.10\nS\n0.10 0.77 0.88\nS\n0.88 0.10 0.77", "composition_energy": 1.6440000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10028", "zmatrix": "Al\nAl 1 3.6\nAl 2 3.4 1 73\nAl 2 3.4 1 107 3 -180\nO 3 1.8 2 27 1 112\nO 1 1.9 2 22 5 126\nO 2 1.9 6 83 5 96\nO 2 1.9 5 83 6 96\nO 2 1.9 8 83 5 -84\nO 4 1.8 2 27 6 46", "atoms_params": {}, "local_env": "R-3\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nAl (2c) [O][Al]([O])([O])([O])([O])[O]\nO (6f) [Al]O[Al][Al][Al]", "cif_p1": "data_Al2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 5.32\n_cell_length_c 4.85\n_cell_angle_alpha 117.13\n_cell_angle_beta 60.0\n_cell_angle_gamma 117.13\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al4 O6'\n_cell_volume 92.02\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n Al Al2 1 0.31 0.92 0.31 1.0\n Al Al3 1 0.69 0.08 0.69 1.0\n O O4 1 0.28 0.78 0.6 1.0\n O O5 1 0.4 0.22 0.11 1.0\n O O6 1 0.11 0.22 0.72 1.0\n O O7 1 0.89 0.78 0.28 1.0\n O O8 1 0.6 0.78 0.89 1.0\n O O9 1 0.72 0.22 0.4 1.0\n", "composition": "Al4O6", "crystal_llm_rep": "4.8 5.3 4.8\n117 59 117\nAl\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nAl\n0.31 0.92 0.31\nAl\n0.69 0.08 0.69\nO\n0.28 0.78 0.60\nO\n0.40 0.22 0.11\nO\n0.11 0.22 0.72\nO\n0.89 0.78 0.28\nO\n0.60 0.78 0.89\nO\n0.72 0.22 0.40", "composition_energy": 2.3800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10037", "zmatrix": "Si\nSi 1 5.7\nSi 2 3.2 1 47\nSi 3 3.2 2 102 1 94\nSi 3 2.6 2 54 1 -87\nSi 2 2.6 3 54 5 -102\nW 4 2.6 2 15 6 108\nW 6 2.6 2 62 5 64\nW 3 2.6 6 59 4 -47", "atoms_params": {}, "local_env": "P6_222\nW (3d) [Si]1[Si][W]234([Si]1[Si]2)[Si][Si][Si]4[Si]3.[Si].[Si]\nSi (6j) [Si]12[W@@]34[W]562[W]271[Si]1[W]894[Si]3[W@]39[Si]2[Si]5718[Si]63", "cif_p1": "data_Si2W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 6.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2W\n_chemical_formula_sum 'Si6 W3'\n_cell_volume 122.82\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.16 0.84 0.83 1.0\n Si Si1 1 0.33 0.16 0.17 1.0\n Si Si2 1 0.84 0.67 0.5 1.0\n Si Si3 1 0.84 0.16 0.83 1.0\n Si Si4 1 0.67 0.84 0.17 1.0\n Si Si5 1 0.16 0.33 0.5 1.0\n W W6 1 0.5 0.0 0.5 1.0\n W W7 1 0.0 0.5 0.17 1.0\n W W8 1 0.5 0.5 0.83 1.0\n", "composition": "Si6W3", "crystal_llm_rep": "4.6 4.6 6.7\n90 90 120\nSi\n0.16 0.84 0.83\nSi\n0.33 0.16 0.17\nSi\n0.84 0.67 0.50\nSi\n0.84 0.16 0.83\nSi\n0.67 0.84 0.17\nSi\n0.16 0.33 0.50\nW\n0.50 0.00 0.50\nW\n0.00 0.50 0.17\nW\n0.50 0.50 0.83", "composition_energy": 1.013271844660194, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10038", "zmatrix": "Ti\nSn 1 3.2\nO 1 2.0 2 37\nO 1 2.0 2 40 3 -180\nO 1 2.0 4 103 3 -180\nO 5 4.1 1 152 4 0", "atoms_params": {}, "local_env": "I-4m2\nSn (1a) [O][Sn]([O])([O])[O].[O].[O]\nTi (1c) [O][Ti]([O])([O])([O])([O])[O]\nO (2e) O1[Ti]O[Sn]O[Ti]1\nO (2f) [Sn]O[Ti]1O[Sn]O1", "cif_p1": "data_TiSnO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.86\n_cell_length_b 5.86\n_cell_length_c 5.86\n_cell_angle_alpha 141.21\n_cell_angle_beta 141.21\n_cell_angle_gamma 56.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSnO4\n_chemical_formula_sum 'Ti1 Sn1 O4'\n_cell_volume 78.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.25 0.5 1.0\n Sn Sn1 1 0.0 0.0 0.0 1.0\n O O2 1 0.56 0.06 0.5 1.0\n O O3 1 0.21 0.21 0.0 1.0\n O O4 1 0.94 0.44 0.5 1.0\n O O5 1 0.79 0.79 0.0 1.0\n", "composition": "O4SnTi", "crystal_llm_rep": "5.9 5.9 5.9\n141 141 56\nTi\n0.75 0.25 0.50\nSn\n0.00 0.00 0.00\nO\n0.56 0.06 0.50\nO\n0.21 0.21 0.00\nO\n0.94 0.44 0.50\nO\n0.79 0.79 0.00", "composition_energy": 0.8240000000000001, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-10050", "zmatrix": "Ba\nBa 1 5.0\nC 2 3.6 1 136\nC 2 3.6 3 89 1 -178\nO 2 2.7 4 89 3 -95\nO 3 5.8 4 70 5 98\nO 1 2.7 2 46 5 117\nO 3 1.3 2 96 5 46\nO 1 2.7 7 86 2 -126\nO 2 2.8 1 26 7 -157", "atoms_params": {}, "local_env": "P1\nO (1a) [C]=O\nO (1a) [C]=O\nO (1a) [C]=O\nO (1a) [C]=O\nO (1a) [C]=O\nO (1a) [C]=O\nC (1a) [O]C(=O)[O]\nC (1a) [O]C(=O)[O]\nBa (1a) [O][Ba][O].[O].[O].[O].[O]\nBa (1a) [O][Ba][O].[O].[O].[O].[O]", "cif_p1": "data_BaCO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.47\n_cell_length_b 9.97\n_cell_length_c 8.88\n_cell_angle_alpha 26.73\n_cell_angle_beta 52.64\n_cell_angle_gamma 57.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCO3\n_chemical_formula_sum 'Ba2 C2 O6'\n_cell_volume 173.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.51 1.0 0.5 1.0\n Ba Ba1 1 0.51 0.5 0.51 1.0\n C C2 1 0.0 0.0 1.0 1.0\n C C3 1 1.0 0.5 0.0 1.0\n O O4 1 0.24 1.0 0.0 1.0\n O O5 1 0.0 0.36 0.01 1.0\n O O6 1 0.24 0.5 0.99 1.0\n O O7 1 0.01 0.14 0.72 1.0\n O O8 1 0.75 0.64 1.0 1.0\n O O9 1 0.75 0.87 0.27 1.0\n", "composition": "C2Ba2O6", "crystal_llm_rep": "5.5 10.0 8.9\n26 52 57\nBa\n0.51 1.00 0.50\nBa\n0.51 0.50 0.51\nC\n0.00 0.00 1.00\nC\n1.00 0.50 0.00\nO\n0.24 1.00 0.00\nO\n0.00 0.36 0.01\nO\n0.24 0.50 0.99\nO\n0.01 0.14 0.72\nO\n0.75 0.64 1.00\nO\n0.75 0.87 0.27", "composition_energy": 1.2980000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10051", "zmatrix": "Li\nLi 1 2.7\nLi 1 2.7 2 90\nLi 3 2.7 2 45 1 180\nC 1 3.0 3 63 2 60\nC 5 2.7 3 63 4 76\nO 4 2.2 6 79 5 -128\nO 5 1.3 2 39 4 -52\nO 3 2.2 6 79 5 128\nO 5 1.3 1 39 3 52\nO 6 1.3 3 39 4 52\nO 4 2.2 2 51 3 -37", "atoms_params": {}, "local_env": "P6_3/mcm\nC (2a) [O]C(=O)[O]\nLi (4d) [Li][O].[O].[O].[O].[O].[O]\nO (6g) [C]=O", "cif_p1": "data_Li2CO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 5.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2CO3\n_chemical_formula_sum 'Li4 C2 O6'\n_cell_volume 100.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.0 1.0\n Li Li1 1 0.67 0.33 0.0 1.0\n Li Li2 1 0.33 0.67 0.5 1.0\n Li Li3 1 0.67 0.33 0.5 1.0\n C C4 1 0.0 0.0 0.25 1.0\n C C5 1 0.0 0.0 0.75 1.0\n O O6 1 0.72 0.0 0.75 1.0\n O O7 1 0.28 0.0 0.25 1.0\n O O8 1 0.0 0.72 0.75 1.0\n O O9 1 0.0 0.28 0.25 1.0\n O O10 1 0.28 0.28 0.75 1.0\n O O11 1 0.72 0.72 0.25 1.0\n", "composition": "C2Li4O6", "crystal_llm_rep": "4.7 4.7 5.4\n90 90 120\nLi\n0.33 0.67 0.00\nLi\n0.67 0.33 0.00\nLi\n0.33 0.67 0.50\nLi\n0.67 0.33 0.50\nC\n0.00 0.00 0.25\nC\n0.00 0.00 0.75\nO\n0.72 0.00 0.75\nO\n0.28 0.00 0.25\nO\n0.00 0.72 0.75\nO\n0.00 0.28 0.25\nO\n0.28 0.28 0.75\nO\n0.72 0.72 0.25", "composition_energy": 0.6700000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10065", "zmatrix": "Fe\nFe 1 3.5\nFe 2 3.5 1 173\nFe 2 3.1 3 64 1 82\nO 2 1.9 4 99 1 98\nO 3 1.9 4 26 2 0\nO 4 1.9 6 97 2 95\nO 1 1.9 2 26 5 98\nF 2 2.2 8 83 6 0\nF 4 2.1 2 42 6 -180\nF 4 2.2 6 83 10 -85\nF 2 2.1 8 80 9 85", "atoms_params": {}, "local_env": "P4_12_12\nO (4a) [Fe]O[Fe].[Fe]\nFe (4a) [O][Fe](F)(F)(F)([O])[O]\nF (4a) [O][Fe](F)(F)[O].F[Fe]F.F[Fe]", "cif_p1": "data_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.12\n_cell_length_b 4.76\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 138.91\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.03 0.03 1.0\n Fe Fe1 1 0.25 0.47 0.53 1.0\n Fe Fe2 1 0.5 0.97 0.97 1.0\n Fe Fe3 1 0.75 0.53 0.47 1.0\n O O4 1 0.25 0.18 0.82 1.0\n O O5 1 0.5 0.68 0.68 1.0\n O O6 1 0.75 0.82 0.18 1.0\n O O7 1 0.0 0.32 0.32 1.0\n F F8 1 0.25 0.79 0.21 1.0\n F F9 1 0.5 0.29 0.29 1.0\n F F10 1 0.75 0.21 0.79 1.0\n F F11 1 0.0 0.71 0.71 1.0\n", "composition": "F4Fe4O4", "crystal_llm_rep": "6.1 4.8 4.8\n90 90 90\nFe\n0.00 0.03 0.03\nFe\n0.25 0.47 0.53\nFe\n0.50 0.97 0.97\nFe\n0.75 0.53 0.47\nO\n0.25 0.18 0.82\nO\n0.50 0.68 0.68\nO\n0.75 0.82 0.18\nO\n0.00 0.32 0.32\nF\n0.25 0.79 0.21\nF\n0.50 0.29 0.29\nF\n0.75 0.21 0.79\nF\n0.00 0.71 0.71", "composition_energy": 0.49199999999999994, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10071", "zmatrix": "Th\nTh 1 3.5\nTh 1 3.5 2 60\nMg 1 3.5 2 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nMg (1a) [Mg]1[Th]234[Th]561[Th@]14[Th@]47[Th@@]83[Th@@]32[Th@@]25[Th@]56[Th@@]17[Th@]15[Th@]32[Th@@]481\nTh (3c) [Th]1[Th][Th]2[Th]1[Th]12[Th]234[Th]51([Mg]3)[Mg][Th@]15[Th@@]4([Mg]2)[Mg]1", "cif_p1": "data_Th3Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Th3Mg\n_chemical_formula_sum 'Th3 Mg1'\n_cell_volume 122.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th0 1 0.5 0.5 0.0 1.0\n Th Th1 1 0.5 0.0 0.5 1.0\n Th Th2 1 0.0 0.5 0.5 1.0\n Mg Mg3 1 0.0 0.0 0.0 1.0\n", "composition": "MgTh3", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nTh\n0.50 0.50 0.00\nTh\n0.50 0.00 0.50\nTh\n0.00 0.50 0.50\nMg\n0.00 0.00 0.00", "composition_energy": 0.189, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10072", "zmatrix": "Na\nNa 1 3.3\nNa 1 3.3 2 118\nNa 3 3.3 2 31 1 -180\nFe 1 3.2 3 92 2 -125\nO 5 2.3 1 45 2 56\nO 5 1.9 1 45 3 4\nO 2 2.3 4 45 1 71\nO 3 2.3 1 45 4 -71\nO 4 2.3 2 58 9 89", "atoms_params": {}, "local_env": "I4/m\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nO (1b) [Na][Fe](O[Fe]([Na])[Na])[Na]\nO (4h) [Na]O[Fe].[Na].[Na].[Na]\nNa (4h) [O][Na].[O].[O].[O].[O].[O]", "cif_p1": "data_Na4FeO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 5.72\n_cell_length_c 5.72\n_cell_angle_alpha 99.17\n_cell_angle_beta 113.53\n_cell_angle_gamma 66.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na4FeO5\n_chemical_formula_sum 'Na4 Fe1 O5'\n_cell_volume 125.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.6 0.19 0.39 1.0\n Na Na1 1 0.79 0.61 0.19 1.0\n Na Na2 1 0.21 0.39 0.81 1.0\n Na Na3 1 0.4 0.81 0.61 1.0\n Fe Fe4 1 0.0 0.0 0.0 1.0\n O O5 1 0.5 0.0 0.0 1.0\n O O6 1 0.07 0.17 0.31 1.0\n O O7 1 0.24 0.69 0.17 1.0\n O O8 1 0.76 0.31 0.83 1.0\n O O9 1 0.93 0.83 0.69 1.0\n", "composition": "FeNa4O5", "crystal_llm_rep": "4.6 5.7 5.7\n99 113 66\nNa\n0.60 0.19 0.39\nNa\n0.79 0.61 0.19\nNa\n0.21 0.39 0.81\nNa\n0.40 0.81 0.61\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.07 0.17 0.31\nO\n0.24 0.69 0.17\nO\n0.76 0.31 0.83\nO\n0.93 0.83 0.69", "composition_energy": 0.433, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10073", "zmatrix": "W\nW 1 5.3\nBr 2 4.5 1 54\nBr 3 3.8 2 124 1 -119\nBr 2 4.5 1 56 3 -95\nBr 5 3.8 4 55 3 180\nO 1 1.9 3 34 2 62\nO 2 1.9 7 28 3 56\nO 2 1.9 8 94 5 -34\nO 9 2.7 5 64 2 -129", "atoms_params": {}, "local_env": "Pmc2_1\nW (2a) [O][W](Br)(Br)([O])([O])[O]\nO (2a) [W]O[W]\nO (2a) [W]O[W]\nBr (4c) [O][W](Br)([O])([O])[O]", "cif_p1": "data_W(BrO)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.71\n_cell_length_b 3.87\n_cell_length_c 8.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W(BrO)2\n_chemical_formula_sum 'W2 Br4 O4'\n_cell_volume 263.18\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.03 0.97 0.0 1.0\n W W1 1 0.53 0.03 0.0 1.0\n Br Br2 1 0.04 0.0 0.28 1.0\n Br Br3 1 0.04 0.0 0.72 1.0\n Br Br4 1 0.54 1.0 0.28 1.0\n Br Br5 1 0.54 1.0 0.72 1.0\n O O6 1 0.03 0.49 0.0 1.0\n O O7 1 0.28 0.0 0.0 1.0\n O O8 1 0.53 0.51 0.0 1.0\n O O9 1 0.78 1.0 0.0 1.0\n", "composition": "Br4O4W2", "crystal_llm_rep": "7.7 3.9 8.8\n90 90 90\nW\n0.03 0.97 0.00\nW\n0.53 0.03 0.00\nBr\n0.04 0.00 0.28\nBr\n0.04 0.00 0.72\nBr\n0.54 1.00 0.28\nBr\n0.54 1.00 0.72\nO\n0.03 0.49 0.00\nO\n0.28 0.00 0.00\nO\n0.53 0.51 0.00\nO\n0.78 1.00 0.00", "composition_energy": 1.3780000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10080", "zmatrix": "V\nV 1 3.5\nV 2 3.8 1 130\nO 1 1.9 2 28 3 156\nO 1 1.9 4 106 2 17\nO 2 2.1 4 92 5 45\nO 3 1.9 2 15 6 157\nF 2 2.2 7 73 4 -12\nF 3 2.1 7 89 6 -27", "atoms_params": {}, "local_env": "P1\nV (1a) [O][V](F)(F)([O])([O])[O]\nV (1a) [O][V](F)(F)([O])([O])[O]\nV (1a) [O][V](F)(F)([O])([O])[O]\nF (1a) [O][V](O[V]=O)F.[O][V](F)F\nF (1a) [O][V]O[V]F.F[V]\nO (1a) [V]O[V].F[V]\nO (1a) [V]O[V].[V]\nO (1a) [V]O[V].[V]\nO (1a) [V][V]O[V]", "cif_p1": "data_V3(O2F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.58\n_cell_length_c 5.09\n_cell_angle_alpha 91.84\n_cell_angle_beta 61.49\n_cell_angle_gamma 63.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V3(O2F)2\n_chemical_formula_sum 'V3 O4 F2'\n_cell_volume 108.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.31 0.06 0.35 1.0\n V V1 1 0.73 0.43 0.14 1.0\n V V2 1 0.68 0.99 0.64 1.0\n O O3 1 0.54 0.21 0.07 1.0\n O O4 1 0.18 0.24 0.75 1.0\n O O5 1 0.88 0.2 0.4 1.0\n O O6 1 0.72 0.77 0.31 1.0\n F F7 1 0.19 0.74 0.52 1.0\n F F8 1 0.53 0.75 0.93 1.0\n", "composition": "F2O4V3", "crystal_llm_rep": "5.1 5.6 5.1\n91 61 63\nV\n0.31 0.06 0.35\nV\n0.73 0.43 0.14\nV\n0.68 0.99 0.64\nO\n0.54 0.21 0.07\nO\n0.18 0.24 0.75\nO\n0.88 0.20 0.40\nO\n0.72 0.77 0.31\nF\n0.19 0.74 0.52\nF\n0.53 0.75 0.93", "composition_energy": 0.38799999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10096", "zmatrix": "Ti\nTi 1 2.9\nTi 1 2.9 2 60\nHg 1 2.9 2 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [Ti@]123[Ti@]45[Ti@@]63[Ti]378[Ti@]92[Ti@]21[Ti@]14[Ti]4%105[Ti]567[Hg]6784[Ti]421[Ti]396[Ti]%10574\nTi (3c) [Hg@]123[Ti@]45[Ti@@]63[Hg]378[Ti@]92[Ti@@]21[Hg@]15[Ti]5%104[Ti]467[Hg]675[Ti]521[Ti]396[Ti]8%10475", "cif_p1": "data_Ti3Hg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Hg\n_chemical_formula_sum 'Ti3 Hg1'\n_cell_volume 70.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.0 0.5 1.0\n Ti Ti1 1 0.0 0.5 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n", "composition": "HgTi3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.50 0.00 0.50\nTi\n0.00 0.50 0.50\nTi\n0.50 0.50 0.00\nHg\n0.00 0.00 0.00", "composition_energy": 0.436, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10100", "zmatrix": "Ba\nRu 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 45\nO 2 2.0 3 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (3c) [Ru]O[Ru]", "cif_p1": "data_BaRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaRuO3\n_chemical_formula_sum 'Ba1 Ru1 O3'\n_cell_volume 67.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO3Ru", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", "composition_energy": 0.6000000000000001, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10102", "zmatrix": "Zn\nZn 1 3.9\nZn 2 7.9 1 128\nIn 3 4.3 2 27 1 -91\nIn 3 4.0 4 124 2 111\nS 1 2.4 2 72 4 148\nS 2 2.3 1 39 6 180\nS 3 2.4 5 36 4 33\nS 3 2.2 4 31 8 -125\nS 1 3.7 6 73 7 -180\nS 2 2.5 4 30 9 -49", "atoms_params": {}, "local_env": "P3m1\nS (1a) [In][S]([In])[In]\nZn (1a) [S][Zn]([S])([S])[S]\nZn (1a) [S][Zn]([S])([S])[S]\nS (1a) [Zn]S([In])([In])[In]\nS (1a) [Zn]S([Zn])([Zn])[Zn]\nIn (1b) [S][In]([S])[S].[S]\nZn (1b) [S][Zn]([S])([S])[S]\nS (1b) [Zn]S([In])([In])[In]\nS (1b) [Zn]S([In])([Zn])[Zn]\nS (1b) [Zn][S]([Zn])[Zn]\nIn (1c) [S][In]([S])[S].[S].[S].[S]", "cif_p1": "data_Zn3(InS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 18.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn3(InS3)2\n_chemical_formula_sum 'Zn3 In2 S6'\n_cell_volume 248.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.8 1.0\n Zn Zn1 1 0.33 0.67 0.63 1.0\n Zn Zn2 1 0.0 0.0 0.22 1.0\n In In3 1 0.67 0.33 0.42 1.0\n In In4 1 0.33 0.67 0.05 1.0\n S S5 1 0.33 0.67 0.83 1.0\n S S6 1 0.0 0.0 0.66 1.0\n S S7 1 0.33 0.67 0.18 1.0\n S S8 1 0.0 0.0 0.34 1.0\n S S9 1 0.0 0.0 0.99 1.0\n S S10 1 0.33 0.67 0.49 1.0\n", "composition": "In2S6Zn3", "crystal_llm_rep": "3.9 3.9 18.8\n90 90 120\nZn\n0.00 0.00 0.80\nZn\n0.33 0.67 0.63\nZn\n0.00 0.00 0.22\nIn\n0.67 0.33 0.42\nIn\n0.33 0.67 0.05\nS\n0.33 0.67 0.83\nS\n0.00 0.00 0.66\nS\n0.33 0.67 0.18\nS\n0.00 0.00 0.34\nS\n0.00 0.00 0.99\nS\n0.33 0.67 0.49", "composition_energy": 3.214, "geometry_energy": 0.9090909090909091}, {"mbid": "mb-log-gvrh-10105", "zmatrix": "K\nBi 1 3.9\nBi 1 6.8 2 108\nF 2 2.5 1 59 3 38\nF 4 2.6 2 131 1 -108\nF 3 2.2 5 95 1 -57\nF 3 2.3 5 14 6 7\nF 3 2.3 6 75 7 77\nF 2 2.3 4 68 1 -66\nF 8 3.4 3 111 6 96", "atoms_params": {}, "local_env": "P1\nF (1a) F[Bi](F)F.F[Bi].[F].[F].[F].[Bi]\nF (1a) F[Bi](F)F.F[Bi]F.F[Bi].[F].[F]\nF (1a) F[Bi](F)F.F[Bi]F.[F].[Bi]\nF (1a) F[Bi](F)F.F[Bi]F.[F].[F].[F]\nF (1a) F[Bi](F)F.F[Bi]F.[F].[F].[F].[Bi]\nF (1a) F[Bi](F)F.F[K].[F].[K]\nF (1a) F[Bi](F)F.F[K].[F].[K].[K]\nBi (1a) F[Bi](F)F.[F].[F].[F].[F]\nBi (1a) F[Bi](F)F.[F].[F].[F].[F].[F]\nK (1a) F[K].[F].[F].[F].[F].[F].[F].[F]", "cif_p1": "data_KBi2F7\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 4.35\n_cell_length_c 12.69\n_cell_angle_alpha 61.86\n_cell_angle_beta 64.37\n_cell_angle_gamma 62.33\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBi2F7\n_chemical_formula_sum 'K1 Bi2 F7'\n_cell_volume 165.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.06 0.01 0.33 1.0\n Bi Bi1 1 0.03 0.88 0.02 1.0\n Bi Bi2 1 0.91 0.14 0.66 1.0\n F F3 1 0.6 0.57 0.11 1.0\n F F4 1 0.83 0.77 0.22 1.0\n F F5 1 0.28 0.29 0.74 1.0\n F F6 1 0.71 0.45 0.49 1.0\n F F7 1 0.7 0.75 0.64 1.0\n F F8 1 0.36 0.3 0.02 1.0\n F F9 1 0.81 0.85 0.87 1.0\n", "composition": "Bi2F7K", "crystal_llm_rep": "4.0 4.4 12.7\n61 64 62\nK\n0.06 0.01 0.33\nBi\n0.03 0.88 0.02\nBi\n0.91 0.14 0.66\nF\n0.60 0.57 0.11\nF\n0.83 0.77 0.22\nF\n0.28 0.29 0.74\nF\n0.71 0.45 0.49\nF\n0.70 0.75 0.64\nF\n0.36 0.30 0.02\nF\n0.81 0.85 0.87", "composition_energy": 1.4210000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10111", "zmatrix": "K\nI 1 3.8", "atoms_params": {}, "local_env": "Pm-3m\nK (1a) [K]I.[K]I.[K]I.[K]I.[K]I.[K]I.[K].[I].[I]\nI (1b) [K]I.[K]I.[K]I.[K]I.[K]I.[K]I.[K].[K].[I]", "cif_p1": "data_KI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KI\n_chemical_formula_sum 'K1 I1'\n_cell_volume 82.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n I I1 1 0.5 0.5 0.5 1.0\n", "composition": "IK", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.00 0.00 0.00\nI\n0.50 0.50 0.50", "composition_energy": 0.374, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10113", "zmatrix": "Hf\nHf 1 5.0\nSb 1 3.0 2 36\nSb 2 3.0 1 36 3 180\nSb 2 3.1 3 78 4 -151\nSb 5 2.9 2 62 3 -83", "atoms_params": {}, "local_env": "P4/nmm\nSb (2a) [Sb]1[Hf][Sb]2[Hf][Sb]3[Sb]2[Sb]([Hf]1)[Hf]3\nSb (2c) [Hf][Sb][Hf]12([Sb][Hf])[Sb][Hf][Sb]2[Hf][Sb]1\nHf (2c) [Sb][Hf]123([Sb])[Sb]4[Sb]2[Sb]1[Sb]34.[Sb].[Sb].[Sb]", "cif_p1": "data_HfSb2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 8.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSb2\n_chemical_formula_sum 'Hf2 Sb4'\n_cell_volume 147.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.75 0.75 0.73 1.0\n Hf Hf1 1 0.25 0.25 0.27 1.0\n Sb Sb2 1 0.75 0.75 0.38 1.0\n Sb Sb3 1 0.25 0.25 0.62 1.0\n Sb Sb4 1 0.75 0.25 0.0 1.0\n Sb Sb5 1 0.25 0.75 0.0 1.0\n", "composition": "Hf2Sb4", "crystal_llm_rep": "4.1 4.1 8.6\n90 90 90\nHf\n0.75 0.75 0.73\nHf\n0.25 0.25 0.27\nSb\n0.75 0.75 0.38\nSb\n0.25 0.25 0.62\nSb\n0.75 0.25 0.00\nSb\n0.25 0.75 0.00", "composition_energy": 1.9400000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10114", "zmatrix": "Bi\nBi 1 3.8\nO 1 2.3 2 36\nO 2 2.3 1 36 3 180\nO 2 2.7 3 77 4 -132", "atoms_params": {}, "local_env": "P-3m1\nO (1a) [Bi]1O[Bi]O[Bi]O1.[Bi]1O[Bi]O[Bi]O1.[O]\nO (2d) [Bi]O[Bi]1O[Bi]O1.[O][Bi]\nBi (2d) [O][Bi]([O])[O].[O].[O].[O].[O]", "cif_p1": "data_Bi2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 6.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2O3\n_chemical_formula_sum 'Bi2 O3'\n_cell_volume 78.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.67 0.33 0.76 1.0\n Bi Bi1 1 0.33 0.67 0.24 1.0\n O O2 1 0.67 0.33 0.37 1.0\n O O3 1 0.33 0.67 0.63 1.0\n O O4 1 0.0 0.0 0.0 1.0\n", "composition": "Bi2O3", "crystal_llm_rep": "3.9 3.9 6.0\n90 89 120\nBi\n0.67 0.33 0.76\nBi\n0.33 0.67 0.24\nO\n0.67 0.33 0.37\nO\n0.33 0.67 0.63\nO\n0.00 0.00 0.00", "composition_energy": 1.2160000000000002, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10148", "zmatrix": "Hf\nHf 1 6.2\nHf 1 3.2 2 32\nHf 2 3.2 3 122 1 -180\nHf 2 3.1 3 56 4 -33\nN 2 2.8 4 79 5 180\nN 1 2.2 3 46 5 -15\nN 4 2.2 2 46 6 -76\nN 5 2.2 2 48 3 46\nN 5 2.1 3 39 7 37\nO 2 2.2 8 82 6 72\nO 3 2.4 2 38 7 23", "atoms_params": {}, "local_env": "Cm\nN (1a) [Hf]1[Hf]2[Hf]1[N]12[Hf][Hf]1\nO (1a) [Hf]O[Hf].[Hf]#[Hf]\nN (1a) [Hf][N@]12[Hf][Hf]2[Hf]2[Hf]1O2\nN (1a) [Hf][N@]12[Hf][Hf]3O[Hf@]41[Hf@@]2([N]4)O3\nN (1a) [Hf][N]([Hf])([Hf])[Hf]\nO (1a) [N]1[Hf@]23[N][Hf@]45[Hf@]1([N]4)[Hf@]1(O2)[Hf@@]5(O3)O1\nN (1a) [N]1[Hf]2[Hf]1[N]12[Hf][Hf]1.[Hf]\nHf (1a) [N][Hf]([N])([N])([N])([N])[N]\nHf (1a) [N][Hf]([O])([N])([N])([N])[N]\nHf (1a) [N][Hf]([O])([O])([N])([N])[N].[N]\nHf (1a) [N][Hf]([O])([O])([N])([N])[N].[N].[O]\nHf (1a) [N][Hf]([O])([O])([O])([N])[N]", "cif_p1": "data_Hf5N5O2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.07\n_cell_length_b 5.4\n_cell_length_c 9.17\n_cell_angle_alpha 74.85\n_cell_angle_beta 90.0\n_cell_angle_gamma 73.5\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf5N5O2\n_chemical_formula_sum 'Hf5 N5 O2'\n_cell_volume 140.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.11 0.78 0.92 1.0\n Hf Hf1 1 0.7 0.6 0.3 1.0\n Hf Hf2 1 0.31 0.39 0.7 1.0\n Hf Hf3 1 0.89 0.22 0.08 1.0\n Hf Hf4 1 0.99 0.02 0.51 1.0\n N N5 1 0.51 0.98 0.01 1.0\n N N6 1 0.74 0.52 0.86 1.0\n N N7 1 0.27 0.47 0.15 1.0\n N N8 1 0.34 0.32 0.45 1.0\n N N9 1 0.95 0.09 0.72 1.0\n O O10 1 0.05 0.91 0.29 1.0\n O O11 1 0.65 0.69 0.55 1.0\n", "composition": "Hf5N5O2", "crystal_llm_rep": "3.1 5.4 9.2\n74 90 73\nHf\n0.11 0.78 0.92\nHf\n0.70 0.60 0.30\nHf\n0.31 0.39 0.70\nHf\n0.89 0.22 0.08\nHf\n0.99 0.02 0.51\nN\n0.51 0.98 0.01\nN\n0.74 0.52 0.86\nN\n0.27 0.47 0.15\nN\n0.34 0.32 0.45\nN\n0.95 0.09 0.72\nO\n0.05 0.91 0.29\nO\n0.65 0.69 0.55", "composition_energy": 0.825, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10179", "zmatrix": "Te\nTe 1 6.0\nTe 1 6.0 2 60\nTe 1 4.0 2 41 3 49\nTe 4 3.0 1 60 2 -49\nTe 2 3.6 4 56 1 41\nTe 1 3.6 3 34 4 -101\nTe 2 3.6 3 34 4 101\nIr 5 2.7 2 48 6 53\nIr 5 2.7 3 48 8 53\nIr 1 2.7 5 48 7 -53\nIr 5 4.2 9 82 10 -76", "atoms_params": {}, "local_env": "Pa-3\nIr (4a) [Te][Ir]([Te])([Te])([Te])([Te])[Te]\nTe (8c) [Ir][Te][Ir].[Te].[Ir]", "cif_p1": "data_Te2Ir\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.54\n_cell_length_b 6.54\n_cell_length_c 6.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2Ir\n_chemical_formula_sum 'Te8 Ir4'\n_cell_volume 280.06\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.37 0.13 0.87 1.0\n Te Te1 1 0.13 0.87 0.37 1.0\n Te Te2 1 0.87 0.37 0.13 1.0\n Te Te3 1 0.63 0.63 0.63 1.0\n Te Te4 1 0.37 0.37 0.37 1.0\n Te Te5 1 0.13 0.63 0.87 1.0\n Te Te6 1 0.87 0.13 0.63 1.0\n Te Te7 1 0.63 0.87 0.13 1.0\n Ir Ir8 1 0.0 0.5 0.5 1.0\n Ir Ir9 1 0.5 0.5 0.0 1.0\n Ir Ir10 1 0.5 0.0 0.5 1.0\n Ir Ir11 1 0.0 0.0 0.0 1.0\n", "composition": "Ir4Te8", "crystal_llm_rep": "6.5 6.5 6.5\n90 90 90\nTe\n0.37 0.13 0.87\nTe\n0.13 0.87 0.37\nTe\n0.87 0.37 0.13\nTe\n0.63 0.63 0.63\nTe\n0.37 0.37 0.37\nTe\n0.13 0.63 0.87\nTe\n0.87 0.13 0.63\nTe\n0.63 0.87 0.13\nIr\n0.00 0.50 0.50\nIr\n0.50 0.50 0.00\nIr\n0.50 0.00 0.50\nIr\n0.00 0.00 0.00", "composition_energy": 3.4760000000000004, "geometry_energy": 0.9166666666666666}, {"mbid": "mb-log-gvrh-10185", "zmatrix": "K\nBr 1 3.5", "atoms_params": {}, "local_env": "Pm-3m\nK (1a) [K]Br.[K]Br.[K]Br.[K]Br.[K]Br.[K].[K].[Br].[Br].[Br]\nBr (1b) [K]Br.[K]Br.[K]Br.[K]Br.[K]Br.[K].[K].[K].[Br].[Br]", "cif_p1": "data_KBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBr\n_chemical_formula_sum 'K1 Br1'\n_cell_volume 66.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Br Br1 1 0.5 0.5 0.5 1.0\n", "composition": "BrK", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nK\n0.00 0.00 0.00\nBr\n0.50 0.50 0.50", "composition_energy": 0.28600000000000003, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10186", "zmatrix": "Li\nLi 1 5.3\nLi 2 3.2 1 95\nLi 1 3.2 3 55 2 -179\nMn 2 3.0 4 0 1 -161\nO 5 1.9 2 50 3 116\nF 4 1.9 5 95 1 -150\nF 2 2.0 3 36 5 -56\nF 5 1.9 3 45 6 -91\nF 4 2.0 1 37 5 56\nF 5 1.9 1 45 6 -90", "atoms_params": {}, "local_env": "P1\nF (1a) F[Mn].[Li].[Li].[Li]\nF (1a) F[Mn].[Li].[Li].[Li]\nLi (1a) [Li]F.[O].[F].[F].[F]\nLi (1a) [Li]F.[O].[F].[F].[F]\nLi (1a) [Li]F.[O].[F].[F].[F].[F]\nLi (1a) [Li]F.[O].[F].[F].[F].[F]\nF (1a) [Li][Li].[Li]F.[Li]\nF (1a) [Li][Li].[Li]F.[Li][Mn]\nF (1a) [Li][Li].[Li]F.[Li][Mn]\nO (1a) [Mn]O[Mn].[Li][Li].[Li][Li]\nMn (1a) [O][Mn](F)(F)(F)(F)[O]", "cif_p1": "data_Li4MnOF5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 5.31\n_cell_length_c 6.76\n_cell_angle_alpha 74.43\n_cell_angle_beta 106.35\n_cell_angle_gamma 69.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li4MnOF5\n_chemical_formula_sum 'Li4 Mn1 O1 F5'\n_cell_volume 111.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.35 0.99 0.7 1.0\n Li Li1 1 0.77 0.58 0.13 1.0\n Li Li2 1 0.64 0.0 0.29 1.0\n Li Li3 1 0.23 0.42 0.87 1.0\n Mn Mn4 1 0.5 0.5 0.5 1.0\n O O5 1 1.0 0.5 0.5 1.0\n F F6 1 0.5 0.0 1.0 1.0\n F F7 1 0.36 0.45 0.17 1.0\n F F8 1 0.78 0.07 0.63 1.0\n F F9 1 0.64 0.55 0.82 1.0\n F F10 1 0.22 0.93 0.37 1.0\n", "composition": "F5Li4MnO", "crystal_llm_rep": "3.8 5.3 6.8\n74 106 69\nLi\n0.35 0.99 0.70\nLi\n0.77 0.58 0.13\nLi\n0.64 0.00 0.29\nLi\n0.23 0.42 0.87\nMn\n0.50 0.50 0.50\nO\n1.00 0.50 0.50\nF\n0.50 0.00 1.00\nF\n0.36 0.45 0.17\nF\n0.78 0.07 0.63\nF\n0.64 0.55 0.82\nF\n0.22 0.93 0.37", "composition_energy": 0.42299999999999993, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10194", "zmatrix": "Fe\nFe 1 3.6\nFe 1 3.8 2 124\nFe 1 3.5 3 59 2 0\nO 1 1.9 2 101 3 -138\nO 2 1.9 1 23 5 81\nO 3 1.9 4 23 1 141\nO 4 1.9 7 97 3 102\nF 1 2.1 3 24 7 159\nF 4 2.1 1 41 6 83\nF 1 2.1 4 41 10 180\nF 4 2.1 2 24 10 -130", "atoms_params": {}, "local_env": "P2_1/c\nO (4e) [Fe]O[Fe].[Fe]\nFe (4e) [O][Fe](F)(F)([O])[O].[F]\nF (4e) [O][Fe]F.F[Fe].[F].[Fe]", "cif_p1": "data_FeOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 4.7\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 91.41\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOF\n_chemical_formula_sum 'Fe4 O4 F4'\n_cell_volume 138.9\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.22 0.48 0.67 1.0\n Fe Fe1 1 0.22 0.02 0.17 1.0\n Fe Fe2 1 0.78 0.98 0.83 1.0\n Fe Fe3 1 0.78 0.52 0.33 1.0\n O O4 1 0.08 0.22 0.89 1.0\n O O5 1 0.08 0.28 0.39 1.0\n O O6 1 0.92 0.72 0.61 1.0\n O O7 1 0.92 0.78 0.11 1.0\n F F8 1 0.43 0.77 0.87 1.0\n F F9 1 0.43 0.73 0.37 1.0\n F F10 1 0.57 0.27 0.63 1.0\n F F11 1 0.57 0.23 0.13 1.0\n", "composition": "F4Fe4O4", "crystal_llm_rep": "5.1 4.7 5.8\n90 91 90\nFe\n0.22 0.48 0.67\nFe\n0.22 0.02 0.17\nFe\n0.78 0.98 0.83\nFe\n0.78 0.52 0.33\nO\n0.08 0.22 0.89\nO\n0.08 0.28 0.39\nO\n0.92 0.72 0.61\nO\n0.92 0.78 0.11\nF\n0.43 0.77 0.87\nF\n0.43 0.73 0.37\nF\n0.57 0.27 0.63\nF\n0.57 0.23 0.13", "composition_energy": 0.49199999999999994, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10204", "zmatrix": "Ti\nTi 1 3.3\nP 1 3.4 2 61\nP 1 3.4 3 76 2 -136\nO 4 1.5 1 79 3 75\nO 3 1.5 2 79 1 149\nO 3 1.5 6 111 1 92\nO 4 1.5 5 111 1 -126\nO 4 1.6 5 109 8 -120\nO 3 1.6 1 31 2 19\nO 3 1.6 6 109 7 120\nO 4 1.6 1 31 5 167", "atoms_params": {}, "local_env": "Cmcm\nTi (2a) [O][Ti]([O])([O])([O])([O])[O]\nP (2c) [O]P(=O)([O])[O]\nO (4f) [P]O[Ti]\nO (4g) [P]O[Ti].[Ti]", "cif_p1": "data_TiPO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 4.81\n_cell_length_c 6.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 113.42\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPO4\n_chemical_formula_sum 'Ti2 P2 O8'\n_cell_volume 140.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti10 1 0.0 0.0 0.5 1.0\n Ti Ti11 1 0.0 0.0 0.0 1.0\n P P8 1 0.65 0.35 0.25 1.0\n P P9 1 0.35 0.65 0.75 1.0\n O O0 1 0.24 0.76 0.56 1.0\n O O1 1 0.76 0.24 0.06 1.0\n O O2 1 0.76 0.24 0.44 1.0\n O O3 1 0.24 0.76 0.94 1.0\n O O4 1 0.7 0.79 0.75 1.0\n O O5 1 0.3 0.21 0.25 1.0\n O O6 1 0.79 0.7 0.25 1.0\n O O7 1 0.21 0.3 0.75 1.0\n", "composition": "O8P2Ti2", "crystal_llm_rep": "4.8 4.8 6.6\n90 90 113\nTi\n0.00 0.00 0.50\nTi\n0.00 0.00 0.00\nP\n0.65 0.35 0.25\nP\n0.35 0.65 0.75\nO\n0.24 0.76 0.56\nO\n0.76 0.24 0.06\nO\n0.76 0.24 0.44\nO\n0.24 0.76 0.94\nO\n0.70 0.79 0.75\nO\n0.30 0.21 0.25\nO\n0.79 0.70 0.25\nO\n0.21 0.30 0.75", "composition_energy": 1.1240000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10211", "zmatrix": "Mg\nMg 1 5.4\nMg 2 3.1 1 30\nMg 2 3.1 3 89 1 -54\nMg 4 3.0 1 30 3 90\nMg 2 3.1 4 62 3 125\nMg 3 3.1 2 60 6 -1\nCu 4 3.0 5 60 1 0", "atoms_params": {}, "local_env": "P-6m2\nCu (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg].[Cu]\nMg (1f) [Mg][Mg][Mg][Mg][Mg][Mg][Mg].[Mg][Mg].[Mg][Mg].[Mg][Mg]\nMg (3j) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Cu]1.[Mg]1[Mg][Mg][Cu]1.[Mg]\nMg (3k) [Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg][Mg]1.[Mg]1[Mg][Mg]1.[Cu].[Cu]", "cif_p1": "data_Mg7Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.2\n_cell_length_b 6.2\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg7Cu\n_chemical_formula_sum 'Mg7 Cu1'\n_cell_volume 166.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.17 0.75 1.0\n Mg Mg4 1 0.33 0.66 0.75 1.0\n Mg Mg5 1 0.84 0.17 0.75 1.0\n Mg Mg6 1 0.83 0.67 0.75 1.0\n Cu Cu7 1 0.17 0.33 0.25 1.0\n", "composition": "CuMg7", "crystal_llm_rep": "6.2 6.2 5.0\n90 90 120\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nCu\n0.17 0.33 0.25", "composition_energy": 0.782, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10215", "zmatrix": "Mn\nAu 1 2.8", "atoms_params": {}, "local_env": "Pm-3m\nAu (1a) [Au]123[Mn]45678[Mn]9%10%11%121[Mn]1%13%14%152[Mn]2%1634[Au]35[Mn]45%17%187[Au]69[Mn]67%125[Au]%11%13[Mn]59%11%156[Au]8%1014[Mn]%163%179([Au]%1425)[Au]%187%11\nMn (1b) [Mn@@]123[Au@]45[Mn@]67[Au@@]83[Mn]39%10%11%125[Au@@]51[Mn@]14[Au@@]7%10[Mn@@]47[Au@@]69[Mn@]68[Au@@]23[Mn@@]5([Au@]%1114)[Au@]%1276", "cif_p1": "data_MnAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.23\n_cell_length_b 3.23\n_cell_length_c 3.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAu\n_chemical_formula_sum 'Mn1 Au1'\n_cell_volume 33.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", "composition": "AuMn", "crystal_llm_rep": "3.2 3.2 3.2\n90 90 90\nMn\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00", "composition_energy": 0.052, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10231", "zmatrix": "Ti\nTi 1 3.8\nRe 2 3.5 1 108\nRe 1 2.8 2 51 3 180\nN 2 2.1 3 80 4 -155\nN 4 1.9 2 46 5 3\nN 2 2.1 5 87 6 91\nN 2 2.1 1 26 4 76\nN 2 2.1 5 82 6 -83\nN 3 1.9 2 29 9 34", "atoms_params": {}, "local_env": "R3c\nRe (2a) [N][Re]([N])([N])([N])([N])[N]\nTi (2a) [N][Ti]([N])([N])([N])([N])[N]\nN (6b) [Ti][N]1([Re])[Ti][Re]1", "cif_p1": "data_TiReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.1\n_cell_length_b 5.1\n_cell_length_c 5.58\n_cell_angle_alpha 62.76\n_cell_angle_beta 62.76\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiReN3\n_chemical_formula_sum 'Ti2 Re2 N6'\n_cell_volume 106.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.99 0.99 0.02 1.0\n Ti Ti1 1 0.49 0.49 0.52 1.0\n Re Re2 1 0.3 0.3 0.1 1.0\n Re Re3 1 0.8 0.8 0.6 1.0\n N N4 1 0.41 0.07 0.81 1.0\n N N5 1 0.71 0.41 0.81 1.0\n N N6 1 0.91 0.21 0.31 1.0\n N N7 1 0.57 0.91 0.31 1.0\n N N8 1 0.07 0.71 0.81 1.0\n N N9 1 0.21 0.57 0.31 1.0\n", "composition": "N6Re2Ti2", "crystal_llm_rep": "5.1 5.1 5.6\n62 62 59\nTi\n0.99 0.99 0.02\nTi\n0.49 0.49 0.52\nRe\n0.30 0.30 0.10\nRe\n0.80 0.80 0.60\nN\n0.41 0.07 0.81\nN\n0.71 0.41 0.81\nN\n0.91 0.21 0.31\nN\n0.57 0.91 0.31\nN\n0.07 0.71 0.81\nN\n0.21 0.57 0.31", "composition_energy": 0.5800000000000001, "geometry_energy": 0.9}, {"mbid": "mb-log-gvrh-10233", "zmatrix": "Tb\nTb 1 3.4\nB 1 2.7 2 51\nB 3 1.9 2 68 1 -73\nC 4 1.5 1 67 3 -135\nC 3 2.9 2 67 4 -135\nC 6 1.3 3 0 2 48", "atoms_params": {}, "local_env": "Cmmm\nC (1c) [C][C][C]\nTb (2i) [B]1[C][Tb]234(B1[B][C]2)[C][B]B4[B][C]3\nB (2j) [B]B([C])[B]\nC (2j) [B][C][C]", "cif_p1": "data_Tb2B2C3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.71\n_cell_length_c 6.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 104.31\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tb2B2C3\n_chemical_formula_sum 'Tb2 B2 C3'\n_cell_volume 83.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tb Tb0 1 0.86 0.0 0.73 1.0\n Tb Tb1 1 0.14 0.0 0.27 1.0\n B B2 1 0.72 0.5 0.43 1.0\n B B3 1 0.28 0.5 0.57 1.0\n C C4 1 0.4 0.5 0.8 1.0\n C C5 1 0.5 0.5 0.0 1.0\n C C6 1 0.6 0.5 0.2 1.0\n", "composition": "C3B2Tb2", "crystal_llm_rep": "3.4 3.7 6.9\n90 104 90\nTb\n0.86 0.00 0.73\nTb\n0.14 0.00 0.27\nB\n0.72 0.50 0.43\nB\n0.28 0.50 0.57\nC\n0.40 0.50 0.80\nC\n0.50 0.50 0.00\nC\n0.60 0.50 0.20", "composition_energy": 0.689, "geometry_energy": 0.7142857142857143}, {"mbid": "mb-log-gvrh-10234", "zmatrix": "Mn\nMn 1 3.0\nV 1 3.4 2 64\nV 2 8.0 1 79 3 157\nO 1 2.0 2 41 3 159\nO 3 1.9 1 28 2 -26\nO 5 3.1 1 86 4 16\nO 5 3.1 7 65 2 51\nO 2 2.2 8 56 5 120\nO 1 2.2 7 56 5 -120\nO 10 3.1 9 57 7 56\nO 4 1.9 11 18 7 33", "atoms_params": {}, "local_env": "Imma\nMn (2b) [O][Mn]([O])([O])([O])([O])[O]\nV (2e) [O][V]([O])([O])[O]\nO (4h) [V]O[Mn]\nO (4i) [V]O[Mn].[Mn]", "cif_p1": "data_MnVO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.94\n_cell_length_c 5.94\n_cell_angle_alpha 60.42\n_cell_angle_beta 60.63\n_cell_angle_gamma 60.63\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnVO4\n_chemical_formula_sum 'Mn2 V2 O8'\n_cell_volume 146.93\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.0 0.5 1.0\n Mn Mn1 1 0.5 0.5 0.0 1.0\n V V2 1 0.12 0.13 0.13 1.0\n V V3 1 0.88 0.87 0.87 1.0\n O O4 1 0.73 0.25 0.25 1.0\n O O5 1 0.28 0.25 0.25 1.0\n O O6 1 0.76 0.21 0.76 1.0\n O O7 1 0.76 0.76 0.21 1.0\n O O8 1 0.24 0.79 0.24 1.0\n O O9 1 0.24 0.24 0.79 1.0\n O O10 1 0.27 0.75 0.75 1.0\n O O11 1 0.72 0.75 0.75 1.0\n", "composition": "Mn2O8V2", "crystal_llm_rep": "5.8 5.9 5.9\n60 60 60\nMn\n0.50 0.00 0.50\nMn\n0.50 0.50 0.00\nV\n0.12 0.13 0.13\nV\n0.88 0.87 0.87\nO\n0.73 0.25 0.25\nO\n0.28 0.25 0.25\nO\n0.76 0.21 0.76\nO\n0.76 0.76 0.21\nO\n0.24 0.79 0.24\nO\n0.24 0.24 0.79\nO\n0.27 0.75 0.75\nO\n0.72 0.75 0.75", "composition_energy": 0.538, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10236", "zmatrix": "Nd\nSi 1 3.2\nSi 1 3.8 2 68\nPt 2 2.5 3 37 1 90\nPt 3 2.5 2 37 4 180", "atoms_params": {}, "local_env": "I4/mmm\nNd (1a) [Nd]1[Si@]23[Si]4[Pt@]56[Pt@]78[Si@]91[Si]1[Pt@@]%10%11[Pt@@]2([Pt@]23[Si]([Pt@@]1%112)[Si]1[Pt@@]79[Pt@]451)[Si]%10[Si]68\nPt (2d) [Nd]1[Si]234[Nd][Si]561[Pt]1784[Pt]3[Si]38([Pt]5)[Nd][Si]7([Pt]2)([Pt]61)[Nd]3\nSi (2e) [Nd][Si]1234[Si@]56[Nd]789[Pt]%10%113[Pt@@]2([Pt@@]21[Pt]47%10[Nd@]692)[Nd@]58%11", "cif_p1": "data_Nd(SiPt)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 5.82\n_cell_angle_alpha 111.42\n_cell_angle_beta 111.42\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd(SiPt)2\n_chemical_formula_sum 'Nd1 Si2 Pt2'\n_cell_volume 90.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd2 1 0.0 0.0 0.0 1.0\n Si Si0 1 0.62 0.62 0.24 1.0\n Si Si1 1 0.38 0.38 0.76 1.0\n Pt Pt3 1 0.25 0.75 0.5 1.0\n Pt Pt4 1 0.75 0.25 0.5 1.0\n", "composition": "NdPt2Si2", "crystal_llm_rep": "4.3 4.3 5.8\n111 111 90\nNd\n0.00 0.00 0.00\nSi\n0.62 0.62 0.24\nSi\n0.38 0.38 0.76\nPt\n0.25 0.75 0.50\nPt\n0.75 0.25 0.50", "composition_energy": 0.4407572815533981, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10238", "zmatrix": "Ho\nC 1 2.7\nC 1 2.4 2 76", "atoms_params": {}, "local_env": "I4/mmm\nHo (1a) [C][C][Ho]([C][C])([C])[C].[C]#[C].[C]#[C]\nC (2e) [C]#[C]", "cif_p1": "data_HoC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 4.02\n_cell_angle_alpha 116.95\n_cell_angle_beta 116.95\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HoC2\n_chemical_formula_sum 'Ho1 C2'\n_cell_volume 41.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho2 1 0.0 0.0 0.0 1.0\n C C0 1 0.61 0.61 0.21 1.0\n C C1 1 0.39 0.39 0.79 1.0\n", "composition": "C2Ho", "crystal_llm_rep": "3.6 3.6 4.0\n116 116 90\nHo\n0.00 0.00 0.00\nC\n0.61 0.61 0.21\nC\n0.39 0.39 0.79", "composition_energy": 0.217, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10242", "zmatrix": "Cr\nCr 1 3.3\nCr 2 2.8 1 98\nCr 3 2.5 2 63 1 94\nAs 1 2.4 3 23 4 47\nAs 2 2.4 1 50 5 180", "atoms_params": {}, "local_env": "P4/nmm\nCr (2a) [Cr]1[Cr@@]23[Cr][Cr]456[As]2[Cr]2784[Cr]41([As]32)[Cr][Cr@]([As]74)([As]58)[Cr]6\nCr (2c) [As][Cr]1234[As]5[Cr@]67[As]1[Cr@@]17[As]2[Cr]241[As]3[Cr@@]562\nAs (2c) [Cr][As]1[Cr]234[Cr]51([Cr]2)[Cr][Cr@@]15[Cr@@]4([Cr]3)[Cr]1", "cif_p1": "data_Cr2As\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 6.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr2As\n_chemical_formula_sum 'Cr4 As2'\n_cell_volume 80.2\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.75 0.75 0.67 1.0\n Cr Cr1 1 0.25 0.25 0.33 1.0\n Cr Cr2 1 0.25 0.75 0.0 1.0\n Cr Cr3 1 0.75 0.25 0.0 1.0\n As As4 1 0.75 0.75 0.28 1.0\n As As5 1 0.25 0.25 0.72 1.0\n", "composition": "As2Cr4", "crystal_llm_rep": "3.6 3.6 6.3\n90 90 90\nCr\n0.75 0.75 0.67\nCr\n0.25 0.25 0.33\nCr\n0.25 0.75 0.00\nCr\n0.75 0.25 0.00\nAs\n0.75 0.75 0.28\nAs\n0.25 0.25 0.72", "composition_energy": 0.6779999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10264", "zmatrix": "Li\nMn 1 5.8\nMn 1 3.5 2 38\nMn 2 3.4 1 40 3 178\nO 4 2.0 2 31 3 91\nO 3 1.9 2 18 5 140\nO 3 2.0 6 96 5 -21\nO 4 2.0 6 60 5 151\nO 4 1.9 1 23 5 -85\nF 1 2.0 3 30 9 89", "atoms_params": {}, "local_env": "P1\nLi (1a) [Li]F.[O].[O].[O].[O].[O]\nO (1a) [Li]O[Mn][Mn].[Mn]\nO (1a) [Li][Mn]O[Mn].[Mn]\nO (1a) [Li][Mn]O[Mn].[Mn]\nO (1a) [Li][Mn]O[Mn].[Mn]\nO (1a) [Li][Mn][Mn]O[Mn]\nF (1a) [Mn][Mn][Mn].[Li]F\nMn (1a) [O][Mn](F)([O])([O])([O])[O]\nMn (1a) [O][Mn](F)([O])([O])([O])[O]\nMn (1a) [O][Mn]([O])([O])([O])[O].[F]", "cif_p1": "data_LiMn3O5F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.09\n_cell_length_b 5.48\n_cell_length_c 4.95\n_cell_angle_alpha 115.24\n_cell_angle_beta 62.81\n_cell_angle_gamma 118.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3O5F\n_chemical_formula_sum 'Li1 Mn3 O5 F1'\n_cell_volume 103.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.85 0.6 0.9 1.0\n Mn Mn1 1 0.17 0.43 0.13 1.0\n Mn Mn2 1 0.65 0.98 0.66 1.0\n Mn Mn3 1 0.36 0.04 0.33 1.0\n O O4 1 0.06 0.22 0.41 1.0\n O O5 1 0.52 0.75 0.29 1.0\n O O6 1 0.27 0.76 0.95 1.0\n O O7 1 0.77 0.24 0.03 1.0\n O O8 1 0.45 0.23 0.72 1.0\n F F9 1 0.9 0.75 0.57 1.0\n", "composition": "FLiMn3O5", "crystal_llm_rep": "5.1 5.5 5.0\n115 62 118\nLi\n0.85 0.60 0.90\nMn\n0.17 0.43 0.13\nMn\n0.65 0.98 0.66\nMn\n0.36 0.04 0.33\nO\n0.06 0.22 0.41\nO\n0.52 0.75 0.29\nO\n0.27 0.76 0.95\nO\n0.77 0.24 0.03\nO\n0.45 0.23 0.72\nF\n0.90 0.75 0.57", "composition_energy": 0.414, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10272", "zmatrix": "La\nMn 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 4 90 1 45", "atoms_params": {}, "local_env": "Pm-3m\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nO (3c) [Mn]O[Mn]", "cif_p1": "data_LaMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnO3\n_chemical_formula_sum 'La1 Mn1 O3'\n_cell_volume 61.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.5 0.0 0.5 1.0\n", "composition": "LaMnO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLa\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50", "composition_energy": 0.21, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10274", "zmatrix": "Ba\nBa 1 3.9\nBa 1 3.9 2 60\nAs 1 3.9 2 60 3 71\nN 1 2.7 2 45 3 -55", "atoms_params": {}, "local_env": "Pm-3m\nAs (1a) [Ba]1[Ba][Ba][Ba][Ba]1.[Ba][Ba][Ba][Ba][Ba][Ba][Ba].[As]\nN (1b) [Ba][N]1([Ba])[Ba][Ba]1.[Ba]=[Ba]\nBa (3c) [N][Ba][N]", "cif_p1": "data_Ba3AsN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.49\n_cell_length_b 5.49\n_cell_length_c 5.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba3AsN\n_chemical_formula_sum 'Ba3 As1 N1'\n_cell_volume 165.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.5 0.5 1.0\n Ba Ba1 1 0.5 0.0 0.5 1.0\n Ba Ba2 1 0.5 0.5 0.0 1.0\n As As3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", "composition": "AsBa3N", "crystal_llm_rep": "5.5 5.5 5.5\n90 90 90\nBa\n0.00 0.50 0.50\nBa\n0.50 0.00 0.50\nBa\n0.50 0.50 0.00\nAs\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", "composition_energy": 1.47, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10279", "zmatrix": "Al\nAl 1 3.1\nAl 2 2.8 1 72\nAl 3 2.7 2 108 1 89\nAl 4 3.2 3 67 1 -106\nAl 5 3.4 3 97 4 170\nAl 3 2.9 6 33 5 -125\nAl 3 3.3 6 44 7 -129\nAl 5 3.3 4 97 6 -107\nAl 9 2.7 7 31 6 -58\nO 1 1.8 3 17 2 -5\nO 8 1.8 3 31 7 34\nO 4 1.9 3 128 11 66\nO 4 1.9 3 44 13 12\nO 5 1.8 4 29 3 34\nO 5 1.8 7 29 6 -29\nO 7 2.0 6 41 16 -178\nO 7 1.8 3 41 12 -179\nO 4 1.8 15 97 14 96\nO 9 1.8 10 43 16 -84\nO 10 1.9 9 46 20 -171\nO 7 1.9 10 43 17 87\nO 10 1.9 6 41 22 87\nO 10 1.8 21 87 22 -88\nO 9 1.8 21 86 20 -100", "atoms_params": {}, "local_env": "P1\nO (1a) [Al]1[Al]O1.[Al][Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al]\nO (1a) [Al]O[Al].[Al].[Al]\nO (1a) [Al]O[Al].[Al].[Al]\nO (1a) [Al]O[Al].[Al][Al]\nO (1a) [Al]O[Al].[Al][Al]\nO (1a) [Al]O[Al]1[Al][Al]1\nO (1a) [Al]O[Al][Al][Al]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])([O])[O]\nAl (1a) [O][Al]([O])([O])[O]\nAl (1a) [O][Al]([O])([O])[O]\nAl (1a) [O][Al]([O])([O])[O]", "cif_p1": "data_Al2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.64\n_cell_length_b 5.63\n_cell_length_c 10.1\n_cell_angle_alpha 108.19\n_cell_angle_beta 85.09\n_cell_angle_gamma 59.6\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2O3\n_chemical_formula_sum 'Al10 O15'\n_cell_volume 250.88\n_cell_formula_units_Z 5\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.46 0.79 0.12 1.0\n Al Al1 1 0.91 0.09 0.02 1.0\n Al Al2 1 0.61 0.34 0.31 1.0\n Al Al3 1 0.14 0.33 0.33 1.0\n Al Al4 1 0.12 0.75 0.63 1.0\n Al Al5 1 0.51 0.92 0.82 1.0\n Al Al6 1 0.84 0.34 0.56 1.0\n Al Al7 1 0.53 0.99 0.5 1.0\n Al Al8 1 0.02 0.42 0.83 1.0\n Al Al9 1 0.51 0.41 0.82 1.0\n O O10 1 0.62 0.48 0.17 1.0\n O O11 1 0.74 0.57 0.43 1.0\n O O12 1 0.07 0.07 0.18 1.0\n O O13 1 0.51 0.09 0.2 1.0\n O O14 1 0.23 0.59 0.43 1.0\n O O15 1 0.45 0.63 0.69 1.0\n O O16 1 0.91 0.62 0.69 1.0\n O O17 1 0.71 0.13 0.44 1.0\n O O18 1 0.21 0.12 0.44 1.0\n O O19 1 0.12 0.67 0.92 1.0\n O O20 1 0.42 0.14 0.7 1.0\n O O21 1 0.91 0.16 0.69 1.0\n O O22 1 0.62 0.66 0.93 1.0\n O O23 1 0.64 0.15 0.91 1.0\n O O24 1 0.13 0.17 0.92 1.0\n", "composition": "Al10O15", "crystal_llm_rep": "5.6 5.6 10.1\n108 85 59\nAl\n0.46 0.79 0.12\nAl\n0.91 0.09 0.02\nAl\n0.61 0.34 0.31\nAl\n0.14 0.33 0.33\nAl\n0.12 0.75 0.63\nAl\n0.51 0.92 0.82\nAl\n0.84 0.34 0.56\nAl\n0.53 0.99 0.50\nAl\n0.02 0.42 0.83\nAl\n0.51 0.41 0.82\nO\n0.62 0.48 0.17\nO\n0.74 0.57 0.43\nO\n0.07 0.07 0.18\nO\n0.51 0.09 0.20\nO\n0.23 0.59 0.43\nO\n0.45 0.63 0.69\nO\n0.91 0.62 0.69\nO\n0.71 0.13 0.44\nO\n0.21 0.12 0.44\nO\n0.12 0.67 0.92\nO\n0.42 0.14 0.70\nO\n0.91 0.16 0.69\nO\n0.62 0.66 0.93\nO\n0.64 0.15 0.91\nO\n0.13 0.17 0.92", "composition_energy": 5.949999999999994, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10283", "zmatrix": "Sm\nSm 1 6.1\nGe 2 3.2 1 68\nGe 1 3.2 2 23 3 152\nGe 4 2.5 3 27 2 121\nGe 4 2.6 1 66 5 144", "atoms_params": {}, "local_env": "I4_1/amd\nSm (2a) [Ge]1[Ge][Ge]2[Sm]3456[Ge]1[Ge][Ge]4[Ge]6[Ge][Ge]5[Ge][Ge][Ge]23\nGe (4e) [Sm][Ge@@]12[Ge@]34[Sm]5[Ge@]62[Sm@]5([Ge@]21[Sm]3[Sm]42)[Sm]6", "cif_p1": "data_SmGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 8.69\n_cell_angle_alpha 103.6\n_cell_angle_beta 103.6\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SmGe2\n_chemical_formula_sum 'Sm2 Ge4'\n_cell_volume 137.09\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sm Sm4 1 0.88 0.62 0.25 1.0\n Sm Sm5 1 0.12 0.38 0.75 1.0\n Ge Ge0 1 0.7 0.95 0.91 1.0\n Ge Ge1 1 0.45 0.2 0.41 1.0\n Ge Ge2 1 0.55 0.8 0.59 1.0\n Ge Ge3 1 0.3 0.05 0.09 1.0\n", "composition": "Ge4Sm2", "crystal_llm_rep": "4.1 4.1 8.7\n103 103 90\nSm\n0.88 0.62 0.25\nSm\n0.12 0.38 0.75\nGe\n0.70 0.95 0.91\nGe\n0.45 0.20 0.41\nGe\n0.55 0.80 0.59\nGe\n0.30 0.05 0.09", "composition_energy": 1.532, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-10284", "zmatrix": "P\nP 1 3.9\nRh 1 2.3 2 103\nRh 1 2.4 2 38 3 -148\nRh 2 2.4 1 38 3 -32", "atoms_params": {}, "local_env": "P-4m2\nRh (1a) [Rh]1P2[Rh]P1[Rh]1342[Rh]2P3[Rh]1P42\nRh (2g) [Rh]1P2[Rh]P345[Rh]672(P1[Rh]3)P([Rh]7P6[Rh]4)[Rh]5\nP (2g) [Rh]1[Rh]2[Rh]3[Rh]41[Rh]1P523[Rh]4[Rh]15", "cif_p1": "data_P2Rh3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 6.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural P2Rh3\n_chemical_formula_sum 'P2 Rh3'\n_cell_volume 71.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n P P0 1 0.5 0.0 0.26 1.0\n P P1 1 0.0 0.5 0.74 1.0\n Rh Rh2 1 0.0 0.0 0.0 1.0\n Rh Rh3 1 0.5 0.0 0.63 1.0\n Rh Rh4 1 0.0 0.5 0.37 1.0\n", "composition": "P2Rh3", "crystal_llm_rep": "3.4 3.4 6.3\n90 90 90\nP\n0.50 0.00 0.26\nP\n0.00 0.50 0.74\nRh\n0.00 0.00 0.00\nRh\n0.50 0.00 0.63\nRh\n0.00 0.50 0.37", "composition_energy": 0.7690000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10285", "zmatrix": "Zr\nZr 1 6.5\nBi 1 3.8 2 30\nBi 2 3.8 1 30 3 -180\nO 1 2.1 3 33 4 -146\nO 3 2.3 5 121 2 127\nO 3 2.3 6 104 5 -116\nO 3 2.3 4 38 2 45\nO 4 2.3 3 38 1 -45\nO 4 2.3 8 69 9 133\nO 4 2.3 9 104 10 -116\nO 2 2.1 4 33 8 -175", "atoms_params": {}, "local_env": "I4_1/a\nZr (2a) [O][Zr]([O])([O])([O])([O])[O].[O].[O]\nBi (2b) [O][Bi]([O])[O].[O].[O].[O].[O].[O]\nO (8f) [O][Bi]1O[Zr]2O[Bi]3O[Zr@](O1)(O2)O3", "cif_p1": "data_ZrBiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 6.6\n_cell_length_c 5.33\n_cell_angle_alpha 66.2\n_cell_angle_beta 90.0\n_cell_angle_gamma 66.2\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrBiO4\n_chemical_formula_sum 'Zr2 Bi2 O8'\n_cell_volume 153.69\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.12 0.25 0.88 1.0\n Zr Zr1 1 0.88 0.75 0.12 1.0\n Bi Bi2 1 0.62 0.25 0.38 1.0\n Bi Bi3 1 0.38 0.75 0.62 1.0\n O O4 1 0.46 0.04 0.74 1.0\n O O5 1 1.0 0.04 0.22 1.0\n O O6 1 0.26 0.46 0.0 1.0\n O O7 1 0.78 0.46 0.54 1.0\n O O8 1 0.22 0.54 0.46 1.0\n O O9 1 0.74 0.54 1.0 1.0\n O O10 1 0.0 0.96 0.78 1.0\n O O11 1 0.54 0.96 0.26 1.0\n", "composition": "Bi2O8Zr2", "crystal_llm_rep": "5.3 6.6 5.3\n66 90 66\nZr\n0.12 0.25 0.88\nZr\n0.88 0.75 0.12\nBi\n0.62 0.25 0.38\nBi\n0.38 0.75 0.62\nO\n0.46 0.04 0.74\nO\n1.00 0.04 0.22\nO\n0.26 0.46 0.00\nO\n0.78 0.46 0.54\nO\n0.22 0.54 0.46\nO\n0.74 0.54 1.00\nO\n0.00 0.96 0.78\nO\n0.54 0.96 0.26", "composition_energy": 1.6540000000000004, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10287", "zmatrix": "Li\nMn 1 5.9\nMn 2 3.4 1 43\nMn 1 3.4 2 36 3 170\nO 2 1.9 3 28 4 -100\nO 4 1.9 2 18 5 140\nO 4 2.0 6 94 5 -32\nO 3 2.1 5 108 6 -28\nF 3 2.0 1 22 5 -69\nF 1 1.9 4 35 9 84", "atoms_params": {}, "local_env": "P1\nF (1a) F[Mn][Mn].[Li]F.[Mn]\nLi (1a) [Li]F.[O].[O].[O].[F]\nO (1a) [Li]O[Mn][Mn].[Mn]\nO (1a) [Li][Mn]O[Mn][Mn]\nO (1a) [Mn]O[Mn].[Mn]\nO (1a) [Mn][Mn]O[Mn].[Li]\nF (1a) [Mn][Mn][Mn].[Li]F.[F]\nMn (1a) [O][Mn](F)(F)([O])([O])[O]\nMn (1a) [O][Mn](F)(F)([O])([O])[O]\nMn (1a) [O][Mn](F)(F)([O])([O])[O]", "cif_p1": "data_LiMn3(O2F)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27\n_cell_length_b 5.58\n_cell_length_c 4.93\n_cell_angle_alpha 113.63\n_cell_angle_beta 63.94\n_cell_angle_gamma 120.68\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMn3(O2F)2\n_chemical_formula_sum 'Li1 Mn3 O4 F2'\n_cell_volume 109.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.84 0.62 0.94 1.0\n Mn Mn1 1 0.15 0.44 0.15 1.0\n Mn Mn2 1 0.35 0.04 0.32 1.0\n Mn Mn3 1 0.67 0.96 0.65 1.0\n O O4 1 0.07 0.19 0.38 1.0\n O O5 1 0.51 0.76 0.3 1.0\n O O6 1 0.27 0.76 0.95 1.0\n O O7 1 0.78 0.25 0.02 1.0\n F F8 1 0.43 0.25 0.72 1.0\n F F9 1 0.92 0.72 0.57 1.0\n", "composition": "F2LiMn3O4", "crystal_llm_rep": "5.3 5.6 4.9\n113 63 120\nLi\n0.84 0.62 0.94\nMn\n0.15 0.44 0.15\nMn\n0.35 0.04 0.32\nMn\n0.67 0.96 0.65\nO\n0.07 0.19 0.38\nO\n0.51 0.76 0.30\nO\n0.27 0.76 0.95\nO\n0.78 0.25 0.02\nF\n0.43 0.25 0.72\nF\n0.92 0.72 0.57", "composition_energy": 0.40399999999999997, "geometry_energy": 0.9}, {"mbid": "mb-log-gvrh-10305", "zmatrix": "Fe\nFe 1 2.4", "atoms_params": {}, "local_env": "P6_3/mmc\nFe (2c) [Fe]1234[Fe]567[Fe]891[Fe]1%1045[Fe]45%11[Fe@@]%122[Fe@@]34[Fe@@]27[Fe@@]36[Fe@@]48[Fe@@]9%12[Fe]154[Fe]%10%1123", "cif_p1": "data_Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.47\n_cell_length_b 2.47\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.99\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe\n_chemical_formula_sum Fe2\n_cell_volume 20.54\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.67 0.33 0.75 1.0\n Fe Fe1 1 0.33 0.67 0.25 1.0\n", "composition": "Fe2", "crystal_llm_rep": "2.5 2.5 3.9\n90 90 119\nFe\n0.67 0.33 0.75\nFe\n0.33 0.67 0.25", "composition_energy": 0.026, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10308", "zmatrix": "Ca\nCa 1 4.0\nCa 2 4.0 1 113\nCa 3 4.0 2 112 1 180\nCa 4 4.0 3 113 2 -180\nMg 5 3.5 4 108 3 180", "atoms_params": {}, "local_env": "P-6m2\nMg (1a) [Ca]1[Mg][Ca][Mg]1.[Ca]1[Mg][Ca][Mg]1.[Ca]1[Mg][Ca][Mg]1.[Mg]\nCa (1f) [Ca]1[Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca][Ca][Ca][Ca][Ca][Ca][Ca]\nCa (2g) [Ca]1[Ca][Ca]1.[Ca]1[Ca][Ca]1.[Ca][Ca][Ca][Ca][Ca][Ca][Ca]\nCa (2i) [Ca]1[Ca][Mg]1.[Ca]1[Ca][Ca]1.[Ca][Mg][Ca][Mg][Ca].[Ca][Ca]", "cif_p1": "data_Ca5Mg\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 18.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca5Mg\n_chemical_formula_sum 'Ca5 Mg1'\n_cell_volume 236.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.67 0.33 0.85 1.0\n Ca Ca1 1 0.0 0.0 0.68 1.0\n Ca Ca2 1 0.67 0.33 0.5 1.0\n Ca Ca3 1 0.0 0.0 0.32 1.0\n Ca Ca4 1 0.67 0.33 0.15 1.0\n Mg Mg5 1 0.0 0.0 0.0 1.0\n", "composition": "Ca5Mg", "crystal_llm_rep": "3.8 3.8 18.7\n90 90 119\nCa\n0.67 0.33 0.85\nCa\n0.00 0.00 0.68\nCa\n0.67 0.33 0.50\nCa\n0.00 0.00 0.32\nCa\n0.67 0.33 0.15\nMg\n0.00 0.00 0.00", "composition_energy": 1.301, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10333", "zmatrix": "Li\nLi 1 7.1\nCo 1 3.9 2 26\nCo 3 3.5 2 62 1 0\nS 3 2.3 1 35 4 -132\nS 4 2.3 3 41 5 103\nS 3 2.3 4 41 6 -180\nS 4 2.3 2 36 6 91", "atoms_params": {}, "local_env": "P2_1\nLi (2a) [Li]S[Li].[Li][S].[S].[S].[S]\nS (2a) [Li][S]([Co])([Co])([Co])[Co]\nS (2a) [Li][S]([Co])([Co])([Li])[Li]\nCo (2a) [S][Co]([S])([S])([S])([S])[S]", "cif_p1": "data_LiCoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.8\n_cell_length_b 3.41\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 89.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoS2\n_chemical_formula_sum 'Li2 Co2 S4'\n_cell_volume 119.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.12 0.02 0.25 1.0\n Li Li1 1 0.88 0.98 0.75 1.0\n Co Co2 1 0.37 0.76 0.75 1.0\n Co Co3 1 0.63 0.24 0.25 1.0\n S S4 1 0.17 0.26 0.75 1.0\n S S5 1 0.44 0.75 0.25 1.0\n S S6 1 0.56 0.25 0.75 1.0\n S S7 1 0.83 0.74 0.25 1.0\n", "composition": "Co2Li2S4", "crystal_llm_rep": "7.8 3.4 4.5\n89 90 89\nLi\n0.12 0.02 0.25\nLi\n0.88 0.98 0.75\nCo\n0.37 0.76 0.75\nCo\n0.63 0.24 0.25\nS\n0.17 0.26 0.75\nS\n0.44 0.75 0.25\nS\n0.56 0.25 0.75\nS\n0.83 0.74 0.25", "composition_energy": 1.1740000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10334", "zmatrix": "Be\nBe 1 4.2\nBe 2 2.1 1 60\nBe 1 2.1 2 60 3 180\nBe 3 3.6 1 60 4 110\nBe 1 2.2 4 62 5 10\nBe 6 2.2 3 36 2 -65\nBe 5 2.2 1 36 3 -35\nBe 4 2.1 3 5 1 -90\nBe 3 2.1 7 63 5 -40\nBe 1 2.1 6 63 8 69\nBe 5 2.3 11 101 10 -110\nPd 9 2.7 2 70 4 52", "atoms_params": {}, "local_env": "I4/mmm\nPd (1a) [Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Be].[Be].[Be].[Be].[Be].[Be].[Pd]\nBe (4f) [Be]1[Be][Be][Be][Be][Be][Pd][Be][Be][Be]1.[Be][Be][Pd]\nBe (4i) [Be][Be][Be][Be][Be][Be][Be][Be][Be][Be][Pd].[Be][Be].[Be][Be]\nBe (4j) [Be][Pd][Be][Be][Be][Be][Be][Be][Be][Pd].[Be][Be].[Be]", "cif_p1": "data_Be12Pd\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 5.55\n_cell_length_c 5.55\n_cell_angle_alpha 81.84\n_cell_angle_beta 67.87\n_cell_angle_gamma 67.87\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be12Pd\n_chemical_formula_sum 'Be12 Pd1'\n_cell_volume 110.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.5 0.0 0.5 1.0\n Be Be1 1 0.0 0.5 0.0 1.0\n Be Be2 1 0.5 0.5 0.0 1.0\n Be Be3 1 0.0 0.0 0.5 1.0\n Be Be4 1 0.35 0.65 0.65 1.0\n Be Be5 1 0.0 0.35 0.65 1.0\n Be Be6 1 0.0 0.65 0.35 1.0\n Be Be7 1 0.65 0.35 0.35 1.0\n Be Be8 1 0.27 0.23 0.23 1.0\n Be Be9 1 0.5 0.77 0.23 1.0\n Be Be10 1 0.5 0.23 0.77 1.0\n Be Be11 1 0.73 0.77 0.77 1.0\n Pd Pd12 1 0.0 0.0 0.0 1.0\n", "composition": "Be12Pd", "crystal_llm_rep": "4.2 5.6 5.6\n81 67 67\nBe\n0.50 0.00 0.50\nBe\n0.00 0.50 0.00\nBe\n0.50 0.50 0.00\nBe\n0.00 0.00 0.50\nBe\n0.35 0.65 0.65\nBe\n0.00 0.35 0.65\nBe\n0.00 0.65 0.35\nBe\n0.65 0.35 0.35\nBe\n0.27 0.23 0.23\nBe\n0.50 0.77 0.23\nBe\n0.50 0.23 0.77\nBe\n0.73 0.77 0.77\nPd\n0.00 0.00 0.00", "composition_energy": 1.0679999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10337", "zmatrix": "Li\nLi 1 7.3\nLi 2 3.7 1 0\nLi 2 3.7 3 118 1 -125\nNb 4 3.5 2 62 3 0\nNb 1 3.7 3 62 5 0\nS 3 2.6 2 90 1 -101\nS 6 2.5 1 45 3 54\nS 5 2.5 2 45 3 -54\nS 2 2.6 3 46 7 -83\nS 1 2.6 3 46 7 83\nS 6 2.6 5 42 3 53", "atoms_params": {}, "local_env": "C2/m\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nLi (1d) [Li][S].[S].[S].[S].[S].[S]\nNb (2g) [S][Nb]([S])([S])([S])([S])[S]\nLi (2h) [Li][S].[S].[S].[S].[S].[S]\nS (2i) [Li]S([Nb])([Nb])([Li])([Li])[Li]\nS (4j) [Li]S1([Li])([Li])([Li])[Nb][Nb]1", "cif_p1": "data_Li2NbS3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.21\n_cell_length_b 6.21\n_cell_length_c 6.46\n_cell_angle_alpha 80.82\n_cell_angle_beta 99.18\n_cell_angle_gamma 59.15\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2NbS3\n_chemical_formula_sum 'Li4 Nb2 S6'\n_cell_volume 202.49\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.84 0.84 0.5 1.0\n Li Li1 1 0.16 0.16 0.5 1.0\n Li Li2 1 0.5 0.5 0.5 1.0\n Li Li3 1 0.0 0.0 0.0 1.0\n Nb Nb4 1 0.32 0.32 0.0 1.0\n Nb Nb5 1 0.68 0.68 0.0 1.0\n S S6 1 0.27 0.73 0.77 1.0\n S S7 1 0.42 0.92 0.25 1.0\n S S8 1 0.08 0.58 0.25 1.0\n S S9 1 0.58 0.08 0.75 1.0\n S S10 1 0.92 0.42 0.75 1.0\n S S11 1 0.73 0.27 0.23 1.0\n", "composition": "Li4Nb2S6", "crystal_llm_rep": "6.2 6.2 6.5\n80 99 59\nLi\n0.84 0.84 0.50\nLi\n0.16 0.16 0.50\nLi\n0.50 0.50 0.50\nLi\n0.00 0.00 0.00\nNb\n0.32 0.32 0.00\nNb\n0.68 0.68 0.00\nS\n0.27 0.73 0.77\nS\n0.42 0.92 0.25\nS\n0.08 0.58 0.25\nS\n0.58 0.08 0.75\nS\n0.92 0.42 0.75\nS\n0.73 0.27 0.23", "composition_energy": 1.862, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10345", "zmatrix": "Pr\nPr 1 4.0\nCu 2 3.2 1 82\nO 1 2.3 3 0 2 0\nO 2 2.3 1 42 4 -180\nO 3 1.9 2 54 4 -119\nO 3 1.9 2 54 6 -122", "atoms_params": {}, "local_env": "I4/mmm\nCu (1a) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) O1[Cu]234[Pr@]56[Cu]781[Pr@@]2([Pr@]357)[Pr@]468\nPr (2e) [O][Pr]([O])([O])([O])([O])[O].[O].[O].[O]\nO (2e) [Pr]O[Cu]123[Pr]4[Pr]2[Pr]1[Pr]34", "cif_p1": "data_Pr2CuO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 7.07\n_cell_angle_alpha 105.54\n_cell_angle_beta 105.54\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pr2CuO4\n_chemical_formula_sum 'Pr2 Cu1 O4'\n_cell_volume 93.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.36 0.36 0.72 1.0\n Pr Pr1 1 0.64 0.64 0.28 1.0\n Cu Cu2 1 0.0 0.0 0.0 1.0\n O O3 1 0.18 0.18 0.37 1.0\n O O4 1 0.82 0.82 0.63 1.0\n O O5 1 0.5 0.0 0.0 1.0\n O O6 1 0.0 0.5 0.0 1.0\n", "composition": "CuO4Pr2", "crystal_llm_rep": "3.8 3.8 7.1\n105 105 90\nPr\n0.36 0.36 0.72\nPr\n0.64 0.64 0.28\nCu\n0.00 0.00 0.00\nO\n0.18 0.18 0.37\nO\n0.82 0.82 0.63\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.00", "composition_energy": 0.265, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10348", "zmatrix": "Fe\nFe 1 3.0\nFe 1 3.5 2 65\nFe 3 3.0 2 65 1 170\nO 4 2.0 3 99 2 -90\nO 3 2.0 4 39 2 0\nO 3 2.0 1 26 6 -166\nO 3 2.0 7 78 6 -166\nO 3 2.0 4 39 6 180\nO 3 2.0 6 97 8 180\nF 3 2.3 6 83 8 0\nF 4 2.3 9 83 6 84", "atoms_params": {}, "local_env": "Cmcm\nFe (2a) [O][Fe](F)(F)([O])([O])[O]\nO (2c) [Fe]O[Fe].[Fe]\nFe (2c) [O][Fe](F)([O])([O])([O])[O]\nF (2c) [O][Fe]([O])([O])[O].F[Fe].[Fe]\nO (4e) [Fe]O[Fe].[Fe]", "cif_p1": "data_Fe2O3F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 4.7\n_cell_length_c 6.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2O3F\n_chemical_formula_sum 'Fe4 O6 F2'\n_cell_volume 132.33\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.0 0.0 0.5 1.0\n Fe Fe2 1 0.53 0.47 0.25 1.0\n Fe Fe3 1 0.47 0.53 0.75 1.0\n O O4 1 0.18 0.82 0.75 1.0\n O O5 1 0.31 0.31 0.5 1.0\n O O6 1 0.31 0.31 0.0 1.0\n O O7 1 0.69 0.69 0.0 1.0\n O O8 1 0.69 0.69 0.5 1.0\n O O9 1 0.82 0.18 0.25 1.0\n F F10 1 0.2 0.8 0.25 1.0\n F F11 1 0.8 0.2 0.75 1.0\n", "composition": "F2Fe4O6", "crystal_llm_rep": "4.7 4.7 6.0\n90 90 94\nFe\n0.00 0.00 0.00\nFe\n0.00 0.00 0.50\nFe\n0.53 0.47 0.25\nFe\n0.47 0.53 0.75\nO\n0.18 0.82 0.75\nO\n0.31 0.31 0.50\nO\n0.31 0.31 0.00\nO\n0.69 0.69 0.00\nO\n0.69 0.69 0.50\nO\n0.82 0.18 0.25\nF\n0.20 0.80 0.25\nF\n0.80 0.20 0.75", "composition_energy": 0.512, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10351", "zmatrix": "Ba\nTh 1 4.0\nO 2 2.3 1 55\nO 2 2.3 1 55 3 120\nO 2 2.3 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTh (1b) [O][Th]([O])([O])([O])([O])[O]\nO (3c) [Th]O[Th]", "cif_p1": "data_BaThO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaThO3\n_chemical_formula_sum 'Ba1 Th1 O3'\n_cell_volume 97.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba3 1 0.0 0.0 0.0 1.0\n Th Th4 1 0.5 0.5 0.5 1.0\n O O0 1 0.0 0.5 0.5 1.0\n O O1 1 0.5 0.0 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n", "composition": "BaO3Th", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.00 0.00 0.00\nTh\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", "composition_energy": 0.5700000000000001, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10359", "zmatrix": "Na\nNa 1 3.6\nNa 2 3.6 1 96\nNa 2 3.6 3 96 1 97\nSn 3 3.5 1 85 2 -150\nSn 1 3.5 4 85 2 -150\nSn 2 3.3 1 59 3 -49\nSn 4 3.5 7 102 3 -65\nO 7 2.1 3 50 1 15\nO 1 2.6 6 78 9 85\nO 3 2.6 5 78 9 120\nO 7 2.1 1 50 4 15\nO 7 2.1 4 50 3 15\nO 4 2.6 8 78 12 85", "atoms_params": {}, "local_env": "I2_13\nNa (4a) [O][Na].[O].[O].[O].[O].[O].[Sn]\nSn (4a) [O][Sn]([O])[O]\nO (6b) [Na][Sn](O[Sn]([Na])[Na])[Na]", "cif_p1": "data_Na2Sn2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.81\n_cell_length_b 6.81\n_cell_length_c 6.81\n_cell_angle_alpha 109.47\n_cell_angle_beta 109.47\n_cell_angle_gamma 109.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2Sn2O3\n_chemical_formula_sum 'Na4 Sn4 O6'\n_cell_volume 242.84\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.5 0.0 0.45 1.0\n Na Na1 1 0.05 0.05 0.05 1.0\n Na Na2 1 0.45 0.5 0.0 1.0\n Na Na3 1 0.0 0.45 0.5 1.0\n Sn Sn4 1 0.97 0.5 0.0 1.0\n Sn Sn5 1 0.5 0.0 0.97 1.0\n Sn Sn6 1 0.53 0.53 0.53 1.0\n Sn Sn7 1 0.0 0.97 0.5 1.0\n O O8 1 0.55 0.3 0.25 1.0\n O O9 1 0.95 0.2 0.75 1.0\n O O10 1 0.75 0.95 0.2 1.0\n O O11 1 0.3 0.25 0.55 1.0\n O O12 1 0.25 0.55 0.3 1.0\n O O13 1 0.2 0.75 0.95 1.0\n", "composition": "Na4O6Sn4", "crystal_llm_rep": "6.8 6.8 6.8\n109 109 109\nNa\n0.50 0.00 0.45\nNa\n0.05 0.05 0.05\nNa\n0.45 0.50 0.00\nNa\n0.00 0.45 0.50\nSn\n0.97 0.50 0.00\nSn\n0.50 0.00 0.97\nSn\n0.53 0.53 0.53\nSn\n0.00 0.97 0.50\nO\n0.55 0.30 0.25\nO\n0.95 0.20 0.75\nO\n0.75 0.95 0.20\nO\n0.30 0.25 0.55\nO\n0.25 0.55 0.30\nO\n0.20 0.75 0.95", "composition_energy": 2.748, "geometry_energy": 0.9285714285714286}, {"mbid": "mb-log-gvrh-10362", "zmatrix": "Mg\nMg 1 3.1\nMg 1 3.0 2 60\nMg 2 3.0 1 60 3 180\nMn 1 2.9 3 64 2 173\nMn 2 2.9 4 64 1 -173\nN 5 1.8 3 41 1 60\nN 6 1.8 4 41 2 -60\nN 4 2.2 1 47 2 60\nN 3 2.2 2 47 1 -60", "atoms_params": {}, "local_env": "C2/m\nN (2i) [Mg][Mg][Mn]1[Mn][N]1([Mg])[Mg]\nN (2i) [Mg][N]1([Mg])[Mg][Mg][Mg][Mn]1\nMg (2i) [Mn][N][Mg][N][Mn].[N].[N].[N]\nMg (2i) [N][Mg][N].[N].[N]\nMn (2i) [N][Mn](=[N])[N]", "cif_p1": "data_Mg2MnN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 5.46\n_cell_length_c 6.33\n_cell_angle_alpha 62.74\n_cell_angle_beta 69.95\n_cell_angle_gamma 66.54\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg2MnN2\n_chemical_formula_sum 'Mg4 Mn2 N4'\n_cell_volume 120.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.25 0.4 1.0\n Mg Mg1 1 0.33 0.75 0.6 1.0\n Mg Mg2 1 0.02 0.71 0.25 1.0\n Mg Mg3 1 0.98 0.29 0.75 1.0\n Mn Mn4 1 0.36 0.15 0.12 1.0\n Mn Mn5 1 0.64 0.85 0.88 1.0\n N N6 1 0.18 0.25 0.39 1.0\n N N7 1 0.82 0.75 0.61 1.0\n N N8 1 0.49 0.25 0.78 1.0\n N N9 1 0.51 0.75 0.22 1.0\n", "composition": "Mg4Mn2N4", "crystal_llm_rep": "4.3 5.5 6.3\n62 69 66\nMg\n0.67 0.25 0.40\nMg\n0.33 0.75 0.60\nMg\n0.02 0.71 0.25\nMg\n0.98 0.29 0.75\nMn\n0.36 0.15 0.12\nMn\n0.64 0.85 0.88\nN\n0.18 0.25 0.39\nN\n0.82 0.75 0.61\nN\n0.49 0.25 0.78\nN\n0.51 0.75 0.22", "composition_energy": 0.746, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10364", "zmatrix": "Rb\nOs 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1a) [Os]O[Os]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (1b) [Os]O[Os]\nO (1b) [Os]O[Os]", "cif_p1": "data_RbOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbOsO3\n_chemical_formula_sum 'Rb1 Os1 O3'\n_cell_volume 62.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.01 0.0 1.0\n Os Os1 1 0.5 0.51 0.5 1.0\n O O2 1 0.0 0.51 0.5 1.0\n O O3 1 0.5 0.01 0.5 1.0\n O O4 1 0.5 0.51 0.0 1.0\n", "composition": "O3OsRb", "crystal_llm_rep": "4.0 4.0 4.0\n89 89 90\nRb\n0.00 0.01 0.00\nOs\n0.50 0.51 0.50\nO\n0.00 0.51 0.50\nO\n0.50 0.01 0.50\nO\n0.50 0.51 0.00", "composition_energy": 0.257, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10366", "zmatrix": "Fe\nFe 1 2.6\nTe 1 5.0 2 75\nTe 1 2.6 2 60 3 -51", "atoms_params": {}, "local_env": "P4/nmm\nFe (2a) [Te]1[Fe]2[Te][Fe]32[Fe]1[Te]3.[Fe][Te][Fe]\nTe (2c) [Fe]1[Fe][Fe]2[Fe]1[Te]2", "cif_p1": "data_FeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 6.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeTe\n_chemical_formula_sum 'Fe2 Te2'\n_cell_volume 87.08\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.25 0.75 0.0 1.0\n Fe Fe1 1 0.75 0.25 0.0 1.0\n Te Te2 1 0.75 0.75 0.72 1.0\n Te Te3 1 0.25 0.25 0.28 1.0\n", "composition": "Fe2Te2", "crystal_llm_rep": "3.7 3.7 6.5\n90 90 90\nFe\n0.25 0.75 0.00\nFe\n0.75 0.25 0.00\nTe\n0.75 0.75 0.72\nTe\n0.25 0.25 0.28", "composition_energy": 0.8220000000000001, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-10382", "zmatrix": "Co\nCo 1 5.4\nCu 1 3.0 2 95\nCu 1 3.0 3 63 2 3\nCu 2 3.0 4 126 1 -7\nCu 2 3.0 5 63 1 -3\nO 6 2.0 2 55 4 72\nO 5 2.0 2 55 7 77\nO 4 2.0 1 55 6 -72\nO 3 2.0 1 55 9 -77\nO 5 1.9 6 34 2 49\nO 3 1.9 4 34 1 -49", "atoms_params": {}, "local_env": "Pmmn\nCo (2a) [O][Co]([O])([O])[O].[O].[O]\nO (2b) [Cu]O[Cu].[Co].[Co]\nO (4e) [Cu]O[Cu].[Co][Cu].[Co]\nCu (4e) [O][Cu]([O])([O])[O]", "cif_p1": "data_CoCu2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.35\n_cell_length_b 3.94\n_cell_length_c 9.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoCu2O3\n_chemical_formula_sum 'Co2 Cu4 O6'\n_cell_volume 127.04\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co6 1 0.69 0.75 0.75 1.0\n Co Co7 1 0.31 0.25 0.25 1.0\n Cu Cu8 1 0.19 0.25 0.91 1.0\n Cu Cu9 1 0.19 0.25 0.59 1.0\n Cu Cu10 1 0.81 0.75 0.09 1.0\n Cu Cu11 1 0.81 0.75 0.41 1.0\n O O0 1 0.89 0.25 0.41 1.0\n O O1 1 0.89 0.25 0.09 1.0\n O O2 1 0.11 0.75 0.59 1.0\n O O3 1 0.11 0.75 0.91 1.0\n O O4 1 0.49 0.75 0.25 1.0\n O O5 1 0.51 0.25 0.75 1.0\n", "composition": "Co2Cu4O6", "crystal_llm_rep": "3.3 3.9 9.6\n90 90 90\nCo\n0.69 0.75 0.75\nCo\n0.31 0.25 0.25\nCu\n0.19 0.25 0.91\nCu\n0.19 0.25 0.59\nCu\n0.81 0.75 0.09\nCu\n0.81 0.75 0.41\nO\n0.89 0.25 0.41\nO\n0.89 0.25 0.09\nO\n0.11 0.75 0.59\nO\n0.11 0.75 0.91\nO\n0.49 0.75 0.25\nO\n0.51 0.25 0.75", "composition_energy": 0.408, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10396", "zmatrix": "La\nTm 1 3.6\nO 2 2.3 1 87\nO 2 2.3 1 93 3 180", "atoms_params": {}, "local_env": "R-3m\nLa (1a) [O][La]([O])([O])([O])([O])[O]\nTm (1b) [O][Tm]([O])([O])([O])([O])[O]\nO (2c) [La]1[La]2[La]1[Tm]2.[Tm]O[Tm]", "cif_p1": "data_LaTmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44\n_cell_length_b 6.33\n_cell_length_c 3.44\n_cell_angle_alpha 105.76\n_cell_angle_beta 60.0\n_cell_angle_gamma 105.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTmO2\n_chemical_formula_sum 'La1 Tm1 O2'\n_cell_volume 61.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Tm Tm1 1 0.5 0.5 0.5 1.0\n O O2 1 0.23 0.69 0.23 1.0\n O O3 1 0.77 0.31 0.77 1.0\n", "composition": "LaO2Tm", "crystal_llm_rep": "3.4 6.3 3.4\n105 59 105\nLa\n0.00 0.00 0.00\nTm\n0.50 0.50 0.50\nO\n0.23 0.69 0.23\nO\n0.77 0.31 0.77", "composition_energy": 0.143, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-10399", "zmatrix": "Ba\nOs 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (3c) [Os]O[Os]", "cif_p1": "data_BaOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaOsO3\n_chemical_formula_sum 'Ba1 Os1 O3'\n_cell_volume 67.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", "composition": "BaO3Os", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", "composition_energy": 0.581, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10401", "zmatrix": "Fe\nFe 1 9.6\nNi 1 2.8 2 0\nNi 2 2.8 3 0 1 -90\nO 3 2.0 4 64 1 90\nO 4 2.0 5 53 3 102\nO 4 2.0 5 53 6 156\nO 3 2.0 6 53 5 156\nO 3 2.0 7 53 5 -156\nO 4 2.0 8 53 9 68", "atoms_params": {}, "local_env": "R-3\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]\nNi (2c) [O][Ni]([O])([O])([O])([O])[O]\nO (6f) [Fe]O[Ni].[Fe][Ni]", "cif_p1": "data_FeNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.44\n_cell_length_b 5.44\n_cell_length_c 5.44\n_cell_angle_alpha 55.29\n_cell_angle_beta 55.29\n_cell_angle_gamma 55.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNiO3\n_chemical_formula_sum 'Fe2 Ni2 O6'\n_cell_volume 101.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.15 0.15 0.15 1.0\n Fe Fe1 1 0.85 0.85 0.85 1.0\n Ni Ni2 1 0.36 0.36 0.36 1.0\n Ni Ni3 1 0.64 0.64 0.64 1.0\n O O4 1 0.05 0.77 0.44 1.0\n O O5 1 0.56 0.95 0.23 1.0\n O O6 1 0.23 0.56 0.95 1.0\n O O7 1 0.77 0.44 0.05 1.0\n O O8 1 0.44 0.05 0.77 1.0\n O O9 1 0.95 0.23 0.56 1.0\n", "composition": "Fe2Ni2O6", "crystal_llm_rep": "5.4 5.4 5.4\n55 55 55\nFe\n0.15 0.15 0.15\nFe\n0.85 0.85 0.85\nNi\n0.36 0.36 0.36\nNi\n0.64 0.64 0.64\nO\n0.05 0.77 0.44\nO\n0.56 0.95 0.23\nO\n0.23 0.56 0.95\nO\n0.77 0.44 0.05\nO\n0.44 0.05 0.77\nO\n0.95 0.23 0.56", "composition_energy": 0.416, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10411", "zmatrix": "Sc\nSc 1 4.4\nSc 2 3.7 1 58\nSc 3 3.7 1 110 2 -180\nO 2 2.1 3 29 1 117\nO 1 2.1 3 21 5 129\nO 3 2.1 6 82 5 97\nO 3 2.1 5 82 6 97\nO 3 2.1 8 82 5 -83\nO 4 2.1 3 29 7 118", "atoms_params": {}, "local_env": "R-3\nSc (1a) [O][Sc]([O])([O])([O])([O])[O]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O]\nSc (2c) [O][Sc]([O])([O])([O])([O])[O]\nO (6f) [Sc]O[Sc][Sc][Sc]", "cif_p1": "data_Sc2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.43\n_cell_length_b 5.86\n_cell_length_c 5.43\n_cell_angle_alpha 117.62\n_cell_angle_beta 60.0\n_cell_angle_gamma 117.62\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2O3\n_chemical_formula_sum 'Sc4 O6'\n_cell_volume 126.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.3 0.9 0.3 1.0\n Sc Sc2 1 0.5 0.5 0.5 1.0\n Sc Sc3 1 0.7 0.1 0.7 1.0\n O O4 1 0.29 0.78 0.61 1.0\n O O5 1 0.39 0.22 0.12 1.0\n O O6 1 0.12 0.22 0.71 1.0\n O O7 1 0.88 0.78 0.29 1.0\n O O8 1 0.61 0.78 0.88 1.0\n O O9 1 0.71 0.22 0.39 1.0\n", "composition": "O6Sc4", "crystal_llm_rep": "5.4 5.9 5.4\n117 59 117\nSc\n0.00 0.00 0.00\nSc\n0.30 0.90 0.30\nSc\n0.50 0.50 0.50\nSc\n0.70 0.10 0.70\nO\n0.29 0.78 0.61\nO\n0.39 0.22 0.12\nO\n0.12 0.22 0.71\nO\n0.88 0.78 0.29\nO\n0.61 0.78 0.88\nO\n0.71 0.22 0.39", "composition_energy": 0.436, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10436", "zmatrix": "Li\nFe 1 4.2\nFe 1 3.0 2 88\nO 3 2.0 1 95 2 0\nO 1 3.7 2 55 4 180\nO 2 2.1 1 4 5 -17", "atoms_params": {}, "local_env": "C2\nO (1a) [Fe]1[Fe][Fe]1O[Fe]1[Fe][Fe]1\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li][Fe]O[Fe]([Li])[Li].[Fe]\nFe (2c) [O][Fe]([O])([O])([O])([O])[O]", "cif_p1": "data_LiFe2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 3.04\n_cell_length_c 7.45\n_cell_angle_alpha 89.57\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.95\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFe2O3\n_chemical_formula_sum 'Li1 Fe2 O3'\n_cell_volume 59.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.0 0.5 1.0\n Fe Fe1 1 0.33 0.66 0.18 1.0\n Fe Fe2 1 0.66 0.34 0.82 1.0\n O O3 1 0.34 0.66 0.68 1.0\n O O4 1 0.99 0.0 0.0 1.0\n O O5 1 0.68 0.34 0.32 1.0\n", "composition": "Fe2LiO3", "crystal_llm_rep": "3.0 3.0 7.5\n89 90 119\nLi\n1.00 0.00 0.50\nFe\n0.33 0.66 0.18\nFe\n0.66 0.34 0.82\nO\n0.34 0.66 0.68\nO\n0.99 0.00 0.00\nO\n0.68 0.34 0.32", "composition_energy": 0.23099999999999998, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-10438", "zmatrix": "Fe\nFe 1 3.5\nO 1 1.9 2 26\nO 2 2.0 3 94 1 -39\nO 2 2.0 4 78 3 -93\nF 2 2.3 5 86 4 87", "atoms_params": {}, "local_env": "Amm2\nFe (1a) [O][Fe](F)(F)([O])([O])[O]\nO (1b) [Fe]O[Fe].[Fe]\nFe (1b) [O][Fe](F)([O])([O])([O])[O]\nF (1b) [O][Fe]([O])([O])[O].[O][Fe](F)[O].[O][Fe][O]\nO (2d) [Fe]O[Fe].[Fe]", "cif_p1": "data_Fe2O3F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 3.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 94.29\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2O3F\n_chemical_formula_sum 'Fe2 O3 F1'\n_cell_volume 66.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.02 0.98 0.0 1.0\n Fe Fe1 1 0.48 0.52 0.5 1.0\n O O2 1 0.19 0.81 0.5 1.0\n O O3 1 0.31 0.31 0.0 1.0\n O O4 1 0.69 0.69 0.0 1.0\n F F5 1 0.81 0.19 0.5 1.0\n", "composition": "FFe2O3", "crystal_llm_rep": "4.7 4.7 3.0\n90 90 94\nFe\n0.02 0.98 0.00\nFe\n0.48 0.52 0.50\nO\n0.19 0.81 0.50\nO\n0.31 0.31 0.00\nO\n0.69 0.69 0.00\nF\n0.81 0.19 0.50", "composition_energy": 0.256, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-10454", "zmatrix": "Li\nLi 1 3.2\nFe 1 3.5 2 123\nF 1 1.9 3 29 2 -56\nF 2 1.9 4 63 1 -178\nF 2 1.9 1 33 5 -136\nF 5 3.4 2 98 6 141", "atoms_params": {}, "local_env": "I-4\nFe (1a) F[Fe](F)(F)F\nLi (1b) [Li]F.[F].[F].[F]\nLi (1d) [Li]F.[F].[F].[F]\nF (4g) [Li]F.[Li].[Fe]", "cif_p1": "data_Li2FeF4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89\n_cell_length_b 5.42\n_cell_length_c 4.89\n_cell_angle_alpha 63.22\n_cell_angle_beta 90.0\n_cell_angle_gamma 116.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2FeF4\n_chemical_formula_sum 'Li2 Fe1 F4'\n_cell_volume 99.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.5 0.0 0.5 1.0\n Li Li1 1 0.75 0.5 0.75 1.0\n Fe Fe2 1 0.0 0.0 0.0 1.0\n F F3 1 0.4 0.22 0.11 1.0\n F F4 1 0.67 0.78 0.4 1.0\n F F5 1 0.81 0.22 0.67 1.0\n F F6 1 0.11 0.78 0.81 1.0\n", "composition": "F4FeLi2", "crystal_llm_rep": "4.9 5.4 4.9\n63 90 116\nLi\n0.50 0.00 0.50\nLi\n0.75 0.50 0.75\nFe\n0.00 0.00 0.00\nF\n0.40 0.22 0.11\nF\n0.67 0.78 0.40\nF\n0.81 0.22 0.67\nF\n0.11 0.78 0.81", "composition_energy": 0.263, "geometry_energy": 0.8571428571428571}, {"mbid": "mb-log-gvrh-10456", "zmatrix": "Mn\nMn 1 2.8\nMn 1 2.8 2 60\nRh 1 2.8 2 60 3 -71\nN 1 2.0 2 45 3 55", "atoms_params": {}, "local_env": "Pm-3m\nRh (1a) [Mn@]123[Mn@]45[Mn@@]63[Mn]378[Mn@@]92[Mn@]21[Mn@]14[Mn]4%105[Mn]567[Rh]6784[Mn]421[Mn]396[Mn]%10574\nN (1b) [Mn][N@]12[Mn]3[Mn]4[Mn@@]52[Mn]1[Mn@@]345\nMn (3c) [N][Mn][N]", "cif_p1": "data_Mn3RhN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn3RhN\n_chemical_formula_sum 'Mn3 Rh1 N1'\n_cell_volume 59.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.0 1.0\n Mn Mn1 1 0.5 0.0 0.5 1.0\n Mn Mn2 1 0.0 0.5 0.5 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n N N4 1 0.5 0.5 0.5 1.0\n", "composition": "Mn3NRh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.50 0.50 0.00\nMn\n0.50 0.00 0.50\nMn\n0.00 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.50 0.50", "composition_energy": 0.161, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10460", "zmatrix": "Mg\nMg 1 5.5\nMg 2 3.2 1 30\nMg 3 3.2 1 61 2 -71\nMg 2 3.2 4 89 3 136\nMg 4 3.2 5 30 2 -89\nAl 1 3.1 3 60 4 -71\nBi 6 3.1 4 60 5 0", "atoms_params": {}, "local_env": "Amm2\nAl (1a) [Al]1[Mg][Mg]1.[Bi]1[Mg][Mg]1.[Bi]1[Mg][Mg]1.[Mg][Mg][Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Al][Mg][Mg][Al]\nBi (1b) [Mg]1[Mg]=[Mg][Mg]=[Bi]1.[Mg][Mg].[Mg][Mg].[Mg][Mg].[Al].[Al]\nMg (1b) [Mg]1[Mg][Bi]2[Mg][Bi]1[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1\nMg (2d) [Al]1[Mg][Mg]1.[Bi]1[Mg][Mg]1.[Mg][Mg][Bi]1[Mg][Mg]1.[Mg].[Al]\nMg (2e) [Mg][Bi][Mg][Mg][Bi][Mg][Mg].[Mg][Mg][Al].[Mg][Mg][Al]", "cif_p1": "data_Mg6AlBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.37\n_cell_length_b 6.37\n_cell_length_c 5.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.86\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6AlBi\n_chemical_formula_sum 'Mg6 Al1 Bi1'\n_cell_volume 185.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.16 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.34 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Al Al6 1 0.16 0.34 0.25 1.0\n Bi Bi7 1 0.33 0.17 0.75 1.0\n", "composition": "AlBiMg6", "crystal_llm_rep": "6.4 6.4 5.3\n90 90 120\nMg\n0.16 0.83 0.25\nMg\n0.67 0.34 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nAl\n0.16 0.34 0.25\nBi\n0.33 0.17 0.75", "composition_energy": 1.689, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10483", "zmatrix": "Eu\nZr 1 3.6\nO 2 2.1 1 125\nO 2 2.1 3 90 1 135\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nEu (1a) [O][Eu]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (3c) [Zr]O[Zr]", "cif_p1": "data_EuZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuZrO3\n_chemical_formula_sum 'Eu1 Zr1 O3'\n_cell_volume 73.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 1.0 1.0 1.0 1.0\n Zr Zr1 1 0.5 0.5 0.5 1.0\n O O2 1 0.0 0.5 0.5 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.5 0.5 0.0 1.0\n", "composition": "EuO3Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 89 89\nEu\n1.00 1.00 1.00\nZr\n0.50 0.50 0.50\nO\n0.00 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00", "composition_energy": 0.257, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10495", "zmatrix": "Tl\nBi 1 6.6\nTe 2 3.2 1 3\nTe 1 3.5 3 180 2 -24", "atoms_params": {}, "local_env": "R-3m\nBi (1a) [Te][Bi]([Te])[Te].[Te].[Te].[Te]\nTl (1b) [Te].[Te].[Te].[Te].[Te].[Te].[Tl]\nTe (2c) [Bi][Te][Bi].[Tl].[Tl].[Tl].[Bi]", "cif_p1": "data_TlBiTe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 8.43\n_cell_angle_alpha 74.2\n_cell_angle_beta 74.2\n_cell_angle_gamma 60.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBiTe2\n_chemical_formula_sum 'Tl1 Bi1 Te2'\n_cell_volume 146.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.5 0.5 0.5 1.0\n Bi Bi1 1 0.0 0.0 0.0 1.0\n Te Te2 1 0.26 0.26 0.22 1.0\n Te Te3 1 0.74 0.74 0.78 1.0\n", "composition": "BiTe2Tl", "crystal_llm_rep": "4.6 4.6 8.4\n74 74 60\nTl\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nTe\n0.26 0.26 0.22\nTe\n0.74 0.74 0.78", "composition_energy": 1.9940000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10501", "zmatrix": "Ti\nTi 1 3.1\nFe 1 2.7 2 56\nFe 2 2.7 1 56 3 -104\nH 2 2.1 4 85 3 -103\nH 3 1.8 2 49 5 -36\nH 4 1.8 3 0 2 -42\nH 4 1.9 2 47 7 -171", "atoms_params": {}, "local_env": "Cmmm\nH (1a) [Fe@@]123[Ti@]45[Ti@@]62[Ti@@]21[Ti@]34[FeH]562\nH (1c) [Fe]12[Fe@]34[Ti@@]51[Fe@@]14[Ti@]23[Fe@H]51\nH (2e) [Fe@@]123[Ti@]45[Ti@@]62[Ti@@]21[Ti@]34[FeH]562\nFe (2g) [FeH5]\nTi (2j) [H].[TiH6]", "cif_p1": "data_TiFeH2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 2.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 97.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiFeH2\n_chemical_formula_sum 'Ti2 Fe2 H4'\n_cell_volume 60.07\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.72 0.78 0.5 1.0\n Ti Ti1 1 0.28 0.22 0.5 1.0\n Fe Fe2 1 0.8 0.29 0.0 1.0\n Fe Fe3 1 0.2 0.71 0.0 1.0\n H H4 1 0.0 0.0 0.0 1.0\n H H5 1 0.5 0.0 0.0 1.0\n H H6 1 0.5 0.5 0.0 1.0\n H H7 1 0.0 0.5 0.5 1.0\n", "composition": "Fe2H4Ti2", "crystal_llm_rep": "4.7 4.7 2.8\n90 90 97\nTi\n0.72 0.78 0.50\nTi\n0.28 0.22 0.50\nFe\n0.80 0.29 0.00\nFe\n0.20 0.71 0.00\nH\n0.00 0.00 0.00\nH\n0.50 0.00 0.00\nH\n0.50 0.50 0.00\nH\n0.00 0.50 0.50", "composition_energy": 0.236, "geometry_energy": 0.875}, {"mbid": "mb-log-gvrh-10515", "zmatrix": "Lu\nLu 1 3.5\nO 2 2.1 1 38\nO 1 2.1 2 38 3 -180\nO 2 2.5 3 77 4 -133", "atoms_params": {}, "local_env": "P-3m1\nO (1a) O1[Lu]234[Lu]561O[Lu@@]14[Lu@@]4(O3)[Lu@@](O5)([Lu@]6(O2)O4)O1\nO (2d) [Lu]O[Lu]1O[Lu]O[Lu]O1\nLu (2d) [O][Lu]([O])([O])([O])([O])[O].[O]", "cif_p1": "data_Lu2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 5.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Lu2O3\n_chemical_formula_sum 'Lu2 O3'\n_cell_volume 63.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Lu Lu3 1 0.67 0.33 0.75 1.0\n Lu Lu4 1 0.33 0.67 0.25 1.0\n O O0 1 0.67 0.33 0.35 1.0\n O O1 1 0.33 0.67 0.65 1.0\n O O2 1 0.0 0.0 0.0 1.0\n", "composition": "Lu2O3", "crystal_llm_rep": "3.6 3.6 5.8\n90 90 119\nLu\n0.67 0.33 0.75\nLu\n0.33 0.67 0.25\nO\n0.67 0.33 0.35\nO\n0.33 0.67 0.65\nO\n0.00 0.00 0.00", "composition_energy": 0.262, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10526", "zmatrix": "Cu\nNi 1 3.0\nNi 2 3.0 1 60\nNi 2 3.0 3 60 1 -110\nO 1 2.2 2 135 3 125\nO 2 2.1 1 45 5 -1\nO 3 2.1 1 45 5 1\nO 4 2.1 2 45 3 55", "atoms_params": {}, "local_env": "Cmmm\nNi (1a) [O][Ni]([O])([O])([O])([O])[O]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nNi (2f) [O][Ni]([O])([O])([O])([O])[O]\nO (2h) O1[Ni][Cu@]23[Cu@]([Ni]1)([Ni]2)[Ni]3\nO (2i) [Ni]O[Ni][Cu]([Ni])([Ni])[Ni]", "cif_p1": "data_CuNi3O4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.98\n_cell_length_b 5.2\n_cell_length_c 5.2\n_cell_angle_alpha 70.25\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuNi3O4\n_chemical_formula_sum 'Cu1 Ni3 O4'\n_cell_volume 75.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.5 0.5 1.0\n Ni Ni1 1 0.5 0.5 0.0 1.0\n Ni Ni2 1 0.5 0.0 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n O O4 1 0.0 0.75 0.75 1.0\n O O5 1 0.5 0.75 0.25 1.0\n O O6 1 0.5 0.25 0.75 1.0\n O O7 1 0.0 0.25 0.25 1.0\n", "composition": "CuNi3O4", "crystal_llm_rep": "3.0 5.2 5.2\n70 90 90\nCu\n0.00 0.50 0.50\nNi\n0.50 0.50 0.00\nNi\n0.50 0.00 0.50\nNi\n0.00 0.00 0.00\nO\n0.00 0.75 0.75\nO\n0.50 0.75 0.25\nO\n0.50 0.25 0.75\nO\n0.00 0.25 0.25", "composition_energy": 0.29, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10530", "zmatrix": "Ni\nAu 1 4.9\nAu 2 2.8 1 73\nAu 1 2.8 3 30 2 59", "atoms_params": {}, "local_env": "Pm-3m\nNi (1a) [Au@]123[Au@]45[Au@]63[Au]378[Au@@]92[Au@@]21[Au@@]14[Au]4%105[Au]567[Ni]6784[Au]421[Au]396[Au]%10574\nAu (3c) [Au]1234[Ni]567[Au]893[Au]3%1045[Ni]451[Au]123[Au@]28[Ni@]31[Au@@]15[Au@@]64[Au@@]47[Ni@@]92[Au]%10314", "cif_p1": "data_NiAu3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAu3\n_chemical_formula_sum 'Ni1 Au3'\n_cell_volume 65.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 1.0 1.0 1.0\n Au Au1 1 0.5 0.0 0.5 1.0\n Au Au2 1 1.0 0.5 0.5 1.0\n Au Au3 1 0.5 0.5 1.0 1.0\n", "composition": "Au3Ni", "crystal_llm_rep": "4.0 4.0 4.0\n90 89 89\nNi\n0.00 1.00 1.00\nAu\n0.50 0.00 0.50\nAu\n1.00 0.50 0.50\nAu\n0.50 0.50 1.00", "composition_energy": 0.132, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10531", "zmatrix": "Li\nLi 1 5.9\nNi 2 2.9 1 90\nNi 3 3.4 1 39 2 128\nS 3 2.3 4 90 2 -121\nS 4 2.3 5 56 3 180\nS 4 2.3 1 26 6 -106\nS 4 2.3 3 43 2 38", "atoms_params": {}, "local_env": "P1\nS (1a) [Li]S([Ni])([Ni])([Ni])([Li])[Li]\nS (1a) [Li]S([Ni])([Ni])([Ni])([Li])[Li]\nS (1a) [Li]S([Ni])([Ni])([Ni])([Li])[Li]\nS (1a) [Li]S([Ni])([Ni])([Ni])([Li])[Li]\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nLi (1a) [Li][S].[S].[S].[S].[S].[S]\nNi (1a) [S][Ni]([S])([S])([S])([S])[S]\nNi (1a) [S][Ni]([S])([S])([S])([S])[S]", "cif_p1": "data_LiNiS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 6.85\n_cell_length_c 5.76\n_cell_angle_alpha 90.03\n_cell_angle_beta 89.8\n_cell_angle_gamma 120.02\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiS2\n_chemical_formula_sum 'Li2 Ni2 S4'\n_cell_volume 117.06\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.01 0.75 0.0 1.0\n Li Li1 1 0.98 0.24 0.0 1.0\n Ni Ni2 1 0.99 0.25 0.5 1.0\n Ni Ni3 1 1.0 0.75 0.5 1.0\n S S4 1 0.33 0.08 0.71 1.0\n S S5 1 0.33 0.58 0.71 1.0\n S S6 1 0.67 0.91 0.29 1.0\n S S7 1 0.66 0.41 0.29 1.0\n", "composition": "Li2Ni2S4", "crystal_llm_rep": "3.4 6.9 5.8\n90 89 120\nLi\n0.01 0.75 0.00\nLi\n0.98 0.24 0.00\nNi\n0.99 0.25 0.50\nNi\n1.00 0.75 0.50\nS\n0.33 0.08 0.71\nS\n0.33 0.58 0.71\nS\n0.67 0.91 0.29\nS\n0.66 0.41 0.29", "composition_energy": 1.1760000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10535", "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.2 2 89\nMg 3 3.1 2 45 1 180\nMg 3 3.2 1 61 4 -126\nMg 3 3.1 4 60 5 0\nZn 2 3.2 1 59 3 -56\nBi 2 3.1 7 61 4 -72", "atoms_params": {}, "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg]1.[Mg][Mg][Bi]1[Mg][Mg]1.[Mg][Mg][Bi]([Mg])[Mg]\nMg (1a) [Mg]1[Mg][Mg]1.[Mg][Mg][Mg][Mg].[Mg][Mg][Mg][Mg].[Zn].[Zn]\nZn (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Bi][Mg][Mg][Bi][Mg].[Zn]\nBi (1b) [Mg][Mg][Bi]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg][Mg][Mg].[Zn].[Zn]\nMg (2d) [Mg]1[Mg][Mg][Mg][Bi]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Bi].[Zn].[Zn]\nMg (2e) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Bi][Mg][Bi][Mg].[Zn].[Zn]", "cif_p1": "data_Mg6ZnBi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.29\n_cell_length_b 6.42\n_cell_length_c 5.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.66\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZnBi\n_chemical_formula_sum 'Mg6 Zn1 Bi1'\n_cell_volume 184.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.83 0.25 1.0\n Mg Mg2 1 0.33 0.17 0.75 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.66 0.75 1.0\n Zn Zn6 1 0.16 0.33 0.25 1.0\n Bi Bi7 1 0.17 0.83 0.25 1.0\n", "composition": "BiMg6Zn", "crystal_llm_rep": "6.3 6.4 5.3\n90 90 120\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.66 0.75\nZn\n0.16 0.33 0.25\nBi\n0.17 0.83 0.25", "composition_energy": 1.308, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10536", "zmatrix": "H\nH 1 2.4\nW 2 2.1 1 55\nW 2 2.1 3 90 1 -135", "atoms_params": {}, "local_env": "P6_3/mmc\nH (2a) [WH]1[W]2[W]1[W]1[W]2[WH2]1\nW (2d) [WH6]", "cif_p1": "data_HW\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.95\n_cell_length_b 2.95\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HW\n_chemical_formula_sum 'H2 W2'\n_cell_volume 35.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n H H0 1 0.0 0.0 0.0 1.0\n H H1 1 0.0 0.0 0.5 1.0\n W W2 1 0.67 0.33 0.25 1.0\n W W3 1 0.33 0.67 0.75 1.0\n", "composition": "H2W2", "crystal_llm_rep": "2.9 2.9 4.8\n90 90 120\nH\n0.00 0.00 0.00\nH\n0.00 0.00 0.50\nW\n0.67 0.33 0.25\nW\n0.33 0.67 0.75", "composition_energy": 0.222, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-10549", "zmatrix": "Ti\nTi 1 8.2\nNb 2 3.1 1 19\nNb 3 3.1 1 30 2 0\nN 3 2.2 4 47 1 55\nN 2 2.1 3 90 5 -88\nN 6 3.1 2 92 3 180\nN 2 2.2 3 45 6 92", "atoms_params": {}, "local_env": "I4_1/amd\nTi (2a) [N][Ti]([N])([N])([N])([N])[N]\nNb (2b) [N][Nb]([N])([N])([N])([N])[N]\nN (4e) [Nb][N@@]12[Ti][Ti][Nb]([Ti]1)[Nb]2", "cif_p1": "data_TiNbN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.18\n_cell_length_b 8.16\n_cell_length_c 5.33\n_cell_angle_alpha 29.23\n_cell_angle_beta 54.63\n_cell_angle_gamma 40.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNbN2\n_chemical_formula_sum 'Ti2 Nb2 N4'\n_cell_volume 82.92\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.75 0.5 0.0 1.0\n Nb Nb2 1 0.25 0.5 0.0 1.0\n Nb Nb3 1 0.5 0.0 0.0 1.0\n N N4 1 0.24 0.0 0.51 1.0\n N N5 1 0.51 0.5 0.49 1.0\n N N6 1 0.99 0.5 0.51 1.0\n N N7 1 0.76 0.0 0.49 1.0\n", "composition": "N4Nb2Ti2", "crystal_llm_rep": "6.2 8.2 5.3\n29 54 40\nTi\n0.00 0.00 0.00\nTi\n0.75 0.50 0.00\nNb\n0.25 0.50 0.00\nNb\n0.50 0.00 0.00\nN\n0.24 0.00 0.51\nN\n0.51 0.50 0.49\nN\n0.99 0.50 0.51\nN\n0.76 0.00 0.49", "composition_energy": 0.42800000000000005, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10555", "zmatrix": "Nb\nNb 1 5.0\nNb 1 6.3 2 80\nNb 2 3.2 1 38 3 -163\nNb 2 3.3 3 26 4 104\nNb 5 3.2 1 38 4 111\nNb 2 4.6 4 76 1 94\nNb 4 2.7 2 65 1 -54\nNb 8 3.2 2 62 5 -46\nNb 6 2.7 5 65 9 34\nSi 8 2.7 10 35 9 86\nSi 9 2.6 10 54 3 -17\nSi 6 2.7 10 60 5 -61\nSi 9 2.6 8 54 7 17\nSi 2 2.6 5 51 6 -25\nSi 4 2.7 8 60 2 61", "atoms_params": {}, "local_env": "P6_3/mcm\nNb (4d) [Nb]12345[Si@@]67[Nb]892[Si]2%105[Nb]5%11%121[Si]1%134[Nb]436[Nb]367[Nb]7%14%155[Si]5%11([Nb]92%15[Si@]86%14)[Nb@]1([Si]%12437)[Nb@@]%10%135\nSi (6g) [Si]123[Nb]456[Nb]7892[Nb]2%10%111[Nb]1%1234[Nb]34%135[Nb]5%1467[Nb]678%11[Si]82[Nb]%1013([Si]9%12456)[Nb]%13%1478\nNb (6g) [Si][Nb]1234[Si]5[Nb@@]67[Si@]82[Nb@@]29[Si]1[Nb]142[Si@]23[Nb@@]56[Nb@]12[Nb@@]789", "cif_p1": "data_Nb5Si3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.58\n_cell_length_b 7.58\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nb5Si3\n_chemical_formula_sum 'Nb10 Si6'\n_cell_volume 264.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.75 0.25 1.0\n Nb Nb1 1 0.0 0.25 0.25 1.0\n Nb Nb2 1 0.75 0.0 0.75 1.0\n Nb Nb3 1 0.33 0.67 0.0 1.0\n Nb Nb4 1 0.25 0.0 0.25 1.0\n Nb Nb5 1 0.67 0.33 0.0 1.0\n Nb Nb6 1 0.0 0.75 0.75 1.0\n Nb Nb7 1 0.33 0.67 0.5 1.0\n Nb Nb8 1 0.25 0.25 0.75 1.0\n Nb Nb9 1 0.67 0.33 0.5 1.0\n Si Si10 1 0.61 0.61 0.75 1.0\n Si Si11 1 0.39 0.0 0.75 1.0\n Si Si12 1 0.61 0.0 0.25 1.0\n Si Si13 1 0.0 0.39 0.75 1.0\n Si Si14 1 0.39 0.39 0.25 1.0\n Si Si15 1 0.0 0.61 0.25 1.0\n", "composition": "Nb10Si6", "crystal_llm_rep": "7.6 7.6 5.3\n90 90 120\nNb\n0.75 0.75 0.25\nNb\n0.00 0.25 0.25\nNb\n0.75 0.00 0.75\nNb\n0.33 0.67 0.00\nNb\n0.25 0.00 0.25\nNb\n0.67 0.33 0.00\nNb\n0.00 0.75 0.75\nNb\n0.33 0.67 0.50\nNb\n0.25 0.25 0.75\nNb\n0.67 0.33 0.50\nSi\n0.61 0.61 0.75\nSi\n0.39 0.00 0.75\nSi\n0.61 0.00 0.25\nSi\n0.00 0.39 0.75\nSi\n0.39 0.39 0.25\nSi\n0.00 0.61 0.25", "composition_energy": 1.402271844660194, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10556", "zmatrix": "Hf\nHf 1 5.5\nHf 1 3.4 2 36\nHf 2 3.4 3 109 1 180\nN 1 2.1 3 43 2 -104\nN 4 2.1 2 52 3 -96\nN 1 2.1 3 51 5 -160\nN 4 2.1 2 43 6 -160\nO 3 2.0 2 38 7 -37\nO 2 2.0 3 38 9 180", "atoms_params": {}, "local_env": "P-1\nO (2i) [Hf]1O[Hf]O[Hf]O1\nN (2i) [Hf][N]1([Hf])[Hf]2[Hf]3[Hf]1[Hf]23\nHf (2i) [N][Hf]([N])([N])([N])([N])[N]\nHf (2i) [N][Hf]([O])([O])([O])([N])[N].[N]\nN (2i) [O][Hf][N]([Hf]([O])[O])([Hf])[Hf]", "cif_p1": "data_Hf2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 9.62\n_cell_length_b 5.48\n_cell_length_c 3.44\n_cell_angle_alpha 51.19\n_cell_angle_beta 111.19\n_cell_angle_gamma 90.25\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2N2O\n_chemical_formula_sum 'Hf4 N4 O2'\n_cell_volume 125.47\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.11 0.18 0.67 1.0\n Hf Hf1 1 0.67 0.46 0.97 1.0\n Hf Hf2 1 0.33 0.55 0.03 1.0\n Hf Hf3 1 0.89 0.82 0.33 1.0\n N N4 1 0.25 0.08 0.42 1.0\n N N5 1 0.9 0.31 0.84 1.0\n N N6 1 0.1 0.69 0.15 1.0\n N N7 1 0.75 0.92 0.58 1.0\n O O8 1 0.44 0.37 0.81 1.0\n O O9 1 0.56 0.63 0.18 1.0\n", "composition": "Hf4N4O2", "crystal_llm_rep": "9.6 5.5 3.4\n51 111 90\nHf\n0.11 0.18 0.67\nHf\n0.67 0.46 0.97\nHf\n0.33 0.55 0.03\nHf\n0.89 0.82 0.33\nN\n0.25 0.08 0.42\nN\n0.90 0.31 0.84\nN\n0.10 0.69 0.15\nN\n0.75 0.92 0.58\nO\n0.44 0.37 0.81\nO\n0.56 0.63 0.18", "composition_energy": 0.6840000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10559", "zmatrix": "Sr\nSr 1 4.1\nSr 1 4.1 2 60\nSb 1 4.1 2 60 3 71\nP 1 2.9 2 45 3 -55", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [Sr][Sr][Sr][Sr][Sr][Sr][Sr][Sr][Sr][Sr][Sr].[Sr].[Sb]\nP (1b) [Sr]P1([Sr])([Sr])[Sr][Sr]1.[Sr]\nSr (3c) [P][Sr][P]", "cif_p1": "data_Sr3SbP\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.74\n_cell_length_b 5.74\n_cell_length_c 5.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr3SbP\n_chemical_formula_sum 'Sr3 Sb1 P1'\n_cell_volume 189.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.5 0.5 1.0\n Sr Sr1 1 0.5 0.0 0.5 1.0\n Sr Sr2 1 0.5 0.5 0.0 1.0\n Sb Sb3 1 0.0 0.0 0.0 1.0\n P P4 1 0.5 0.5 0.5 1.0\n", "composition": "PSbSr3", "crystal_llm_rep": "5.7 5.7 5.7\n90 90 90\nSr\n0.00 0.50 0.50\nSr\n0.50 0.00 0.50\nSr\n0.50 0.50 0.00\nSb\n0.00 0.00 0.00\nP\n0.50 0.50 0.50", "composition_energy": 1.4589999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10561", "zmatrix": "Co\nRe 1 3.6\nO 2 1.8 1 156\nO 2 1.8 1 24 3 180\nO 2 2.0 4 90 3 -46\nO 2 2.0 4 90 3 -134", "atoms_params": {}, "local_env": "Cmmm\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nRe (1c) [O][Re]([O])([O])([O])([O])[O]\nO (2h) [Co][Co]O[Re]\nO (2i) [O][Re](=O)O[Re](=O)[O].[Co]", "cif_p1": "data_CoReO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.89\n_cell_length_b 4.79\n_cell_length_c 4.79\n_cell_angle_alpha 92.59\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoReO4\n_chemical_formula_sum 'Co1 Re1 O4'\n_cell_volume 66.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co4 1 0.0 0.0 0.0 1.0\n Re Re5 1 0.5 0.5 0.5 1.0\n O O0 1 0.5 0.78 0.78 1.0\n O O1 1 0.5 0.22 0.22 1.0\n O O2 1 0.0 0.3 0.7 1.0\n O O3 1 0.0 0.7 0.3 1.0\n", "composition": "CoO4Re", "crystal_llm_rep": "2.9 4.8 4.8\n92 90 90\nCo\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.78 0.78\nO\n0.50 0.22 0.22\nO\n0.00 0.30 0.70\nO\n0.00 0.70 0.30", "composition_energy": 0.32, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-10566", "zmatrix": "Ni\nP 1 3.5\nP 1 6.0 2 74\nS 2 2.0 1 40 3 -60\nS 3 3.9 4 50 2 58\nS 3 2.0 5 52 4 -56\nS 1 2.4 4 81 6 42\nS 6 3.6 3 82 7 61\nS 1 2.4 7 81 4 82", "atoms_params": {}, "local_env": "C2\nNi (1a) [S][Ni]([S])([S])([S])([S])[S]\nS (2c) [P]S[Ni]\nS (2c) [P]S[Ni]\nS (2c) [P]S[Ni]\nP (2c) [P][P]([S])([S])[S]", "cif_p1": "data_Ni(PS3)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.82\n_cell_length_b 5.82\n_cell_length_c 6.97\n_cell_angle_alpha 82.26\n_cell_angle_beta 105.62\n_cell_angle_gamma 120.01\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni(PS3)2\n_chemical_formula_sum 'Ni1 P2 S6'\n_cell_volume 197.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.33 0.67 0.0 1.0\n P P1 1 0.05 1.0 0.16 1.0\n P P2 1 0.95 1.0 0.84 1.0\n S S3 1 0.11 0.68 0.23 1.0\n S S4 1 0.25 0.96 0.77 1.0\n S S5 1 0.57 0.68 0.77 1.0\n S S6 1 0.4 0.36 0.23 1.0\n S S7 1 0.96 0.36 0.77 1.0\n S S8 1 0.72 0.96 0.23 1.0\n", "composition": "NiP2S6", "crystal_llm_rep": "5.8 5.8 7.0\n82 105 120\nNi\n0.33 0.67 0.00\nP\n0.05 1.00 0.16\nP\n0.95 1.00 0.84\nS\n0.11 0.68 0.23\nS\n0.25 0.96 0.77\nS\n0.57 0.68 0.77\nS\n0.40 0.36 0.23\nS\n0.96 0.36 0.77\nS\n0.72 0.96 0.23", "composition_energy": 2.269, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10572", "zmatrix": "Pr\nSm 1 3.6\nO 1 2.7 2 96\nO 1 2.7 2 84 3 -180", "atoms_params": {}, "local_env": "R-3m\nSm (1a) [O][Sm]([O])([O])([O])([O])[O]\nPr (1b) [O][Pr]([O])([O])([O])([O])[O]\nO (2c) [Pr]1[Pr]2[Pr]1[Sm]2.[Sm]O[Sm]", "cif_p1": "data_PrSmO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 6.34\n_cell_length_c 3.54\n_cell_angle_alpha 106.19\n_cell_angle_beta 60.0\n_cell_angle_gamma 106.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PrSmO2\n_chemical_formula_sum 'Pr1 Sm1 O2'\n_cell_volume 65.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pr Pr0 1 0.5 0.5 0.5 1.0\n Sm Sm1 1 0.0 0.0 0.0 1.0\n O O2 1 0.26 0.79 0.26 1.0\n O O3 1 0.74 0.21 0.74 1.0\n", "composition": "O2PrSm", "crystal_llm_rep": "3.5 6.3 3.5\n106 59 106\nPr\n0.50 0.50 0.50\nSm\n0.00 0.00 0.00\nO\n0.26 0.79 0.26\nO\n0.74 0.21 0.74", "composition_energy": 0.138, "geometry_energy": 0.75}, {"mbid": "mb-log-gvrh-10615", "zmatrix": "Bi\nTe 1 3.1\nBr 2 4.2 1 102", "atoms_params": {}, "local_env": "P3m1\nBi (1a) [Te][Bi]([Te])[Te].[Br].[Br].[Br]\nTe (1b) [Bi][Te][Bi].[Br].[Br].[Br].[Bi]\nBr (1c) Br[Bi].[Te].[Te].[Te].[Bi].[Bi]", "cif_p1": "data_BiTeBr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 6.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeBr\n_chemical_formula_sum 'Bi1 Te1 Br1'\n_cell_volume 113.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.01 1.0\n Te Te2 1 0.33 0.67 0.26 1.0\n Br Br1 1 0.67 0.33 0.74 1.0\n", "composition": "BiBrTe", "crystal_llm_rep": "4.4 4.4 6.9\n90 90 120\nBi\n0.00 0.00 0.01\nTe\n0.33 0.67 0.26\nBr\n0.67 0.33 0.74", "composition_energy": 1.167, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10616", "zmatrix": "Nb\nNb 1 3.5\nNb 1 3.3 2 61\nNb 2 3.3 3 62 1 -180\nO 2 2.0 1 39 3 -137\nO 1 2.1 3 39 5 -88\nO 2 1.9 5 99 4 -109\nO 3 2.1 1 42 2 -50\nO 2 2.1 4 42 3 50\nO 3 1.9 6 98 8 -100\nO 4 2.1 2 39 9 160\nO 3 2.0 4 39 9 -179", "atoms_params": {}, "local_env": "P-1\nO (2i) [Nb]O[Nb]\nO (2i) [Nb]O[Nb].[Nb]\nO (2i) [Nb]O[Nb].[Nb]\nO (2i) [Nb]O[Nb].[Nb][Nb]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]\nNb (2i) [O][Nb]([O])([O])([O])([O])[O]", "cif_p1": "data_NbO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 6.85\n_cell_length_c 6.91\n_cell_angle_alpha 73.13\n_cell_angle_beta 89.92\n_cell_angle_gamma 73.44\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbO2\n_chemical_formula_sum 'Nb4 O8'\n_cell_volume 172.4\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1 0.8 0.71 1.0\n Nb Nb1 1 0.2 0.61 0.29 1.0\n Nb Nb2 1 0.8 0.39 0.71 1.0\n Nb Nb3 1 0.9 0.2 0.29 1.0\n O O4 1 0.06 0.88 0.36 1.0\n O O5 1 0.64 0.72 0.69 1.0\n O O6 1 0.14 0.72 0.0 1.0\n O O7 1 0.26 0.48 0.65 1.0\n O O8 1 0.74 0.52 0.35 1.0\n O O9 1 0.86 0.28 1.0 1.0\n O O10 1 0.36 0.27 0.31 1.0\n O O11 1 0.94 0.11 0.64 1.0\n", "composition": "Nb4O8", "crystal_llm_rep": "4.0 6.9 6.9\n73 89 73\nNb\n0.10 0.80 0.71\nNb\n0.20 0.61 0.29\nNb\n0.80 0.39 0.71\nNb\n0.90 0.20 0.29\nO\n0.06 0.88 0.36\nO\n0.64 0.72 0.69\nO\n0.14 0.72 0.00\nO\n0.26 0.48 0.65\nO\n0.74 0.52 0.35\nO\n0.86 0.28 1.00\nO\n0.36 0.27 0.31\nO\n0.94 0.11 0.64", "composition_energy": 0.7160000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10623", "zmatrix": "Ti\nTi 1 10.6\nCd 1 3.2 2 0\nCd 2 3.2 3 0 1 -90\nO 4 2.3 3 65 2 -37\nO 4 2.3 5 103 3 -54\nO 4 2.3 5 103 6 107\nO 3 2.3 7 53 6 -67\nO 3 2.3 6 53 5 -67\nO 3 2.3 7 53 5 67", "atoms_params": {}, "local_env": "R-3\nCd (2c) [O][Cd]([O])([O])([O])([O])[O]\nTi (2c) [O][Ti]([O])([O])([O])([O])[O]\nO (6f) [Ti]O[Ti].[Cd][Cd]", "cif_p1": "data_TiCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.89\n_cell_length_b 5.89\n_cell_length_c 5.89\n_cell_angle_alpha 53.51\n_cell_angle_beta 53.51\n_cell_angle_gamma 53.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCdO3\n_chemical_formula_sum 'Ti2 Cd2 O6'\n_cell_volume 122.78\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti6 1 0.85 0.85 0.85 1.0\n Ti Ti7 1 0.15 0.15 0.15 1.0\n Cd Cd8 1 0.64 0.64 0.64 1.0\n Cd Cd9 1 0.36 0.36 0.36 1.0\n O O0 1 0.81 0.44 0.04 1.0\n O O1 1 0.44 0.04 0.81 1.0\n O O2 1 0.04 0.81 0.44 1.0\n O O3 1 0.19 0.56 0.96 1.0\n O O4 1 0.96 0.19 0.56 1.0\n O O5 1 0.56 0.96 0.19 1.0\n", "composition": "Cd2O6Ti2", "crystal_llm_rep": "5.9 5.9 5.9\n53 53 53\nTi\n0.85 0.85 0.85\nTi\n0.15 0.15 0.15\nCd\n0.64 0.64 0.64\nCd\n0.36 0.36 0.36\nO\n0.81 0.44 0.04\nO\n0.44 0.04 0.81\nO\n0.04 0.81 0.44\nO\n0.19 0.56 0.96\nO\n0.96 0.19 0.56\nO\n0.56 0.96 0.19", "composition_energy": 0.8500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10633", "zmatrix": "Th\nTh 1 6.2\nGe 2 3.2 1 70\nGe 1 3.2 2 23 3 151\nGe 4 2.5 3 27 2 121\nGe 4 2.7 1 65 5 144", "atoms_params": {}, "local_env": "I4_1/amd\nTh (2b) [Ge]1[Ge][Ge]2[Th]3456[Ge]1[Ge][Ge]4[Ge]6[Ge][Ge]5[Ge][Ge][Ge]23\nGe (4e) [Th][Ge@]12[Ge][Th]3[Ge@]42[Th]2[Ge]1[Th@]342", "cif_p1": "data_ThGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 8.88\n_cell_angle_alpha 103.24\n_cell_angle_beta 103.24\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ThGe2\n_chemical_formula_sum 'Th2 Ge4'\n_cell_volume 139.13\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Th Th4 1 0.88 0.62 0.25 1.0\n Th Th5 1 0.12 0.38 0.75 1.0\n Ge Ge0 1 0.7 0.95 0.91 1.0\n Ge Ge1 1 0.45 0.2 0.41 1.0\n Ge Ge2 1 0.55 0.8 0.59 1.0\n Ge Ge3 1 0.3 0.05 0.09 1.0\n", "composition": "Ge4Th2", "crystal_llm_rep": "4.1 4.1 8.9\n103 103 90\nTh\n0.88 0.62 0.25\nTh\n0.12 0.38 0.75\nGe\n0.70 0.95 0.91\nGe\n0.45 0.20 0.41\nGe\n0.55 0.80 0.59\nGe\n0.30 0.05 0.09", "composition_energy": 1.568, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-10648", "zmatrix": "Bi\nTe 1 3.1\nI 2 4.4 1 102", "atoms_params": {}, "local_env": "P3m1\nBi (1a) [Te][Bi]([Te])[Te].[I].[I].[I]\nI (1b) I[Bi](I)I.I[Bi]I.I[Bi]I.[Te].[Te].[Te]\nTe (1c) [Bi][Te][Bi].[Bi]", "cif_p1": "data_BiTeI\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 7.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeI\n_chemical_formula_sum 'Bi1 Te1 I1'\n_cell_volume 125.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi2 1 0.0 0.0 0.92 1.0\n Te Te0 1 0.67 0.33 0.69 1.0\n I I1 1 0.33 0.67 0.21 1.0\n", "composition": "BiITe", "crystal_llm_rep": "4.4 4.4 7.4\n90 90 119\nBi\n0.00 0.00 0.92\nTe\n0.67 0.33 0.69\nI\n0.33 0.67 0.21", "composition_energy": 1.2550000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10652", "zmatrix": "Cu\nCu 1 2.9\nCu 1 6.3 2 90\nCu 3 2.9 2 65 1 180\nSb 2 3.4 1 65 4 109\nSb 3 3.4 1 31 4 146\nSb 1 3.4 5 63 6 -43\nSb 4 3.4 3 65 6 -38\nSb 7 4.2 8 61 5 77\nSb 4 3.8 9 39 8 -139\nSb 9 3.6 10 71 5 103\nSb 10 3.6 4 62 3 -38\nO 7 2.0 1 31 5 -105\nO 5 2.0 2 31 1 -36\nO 8 2.0 6 27 1 0\nO 8 2.0 2 35 15 -121\nO 5 2.0 7 27 13 -149\nO 5 2.0 14 94 17 -95\nO 8 2.0 4 31 3 36\nO 6 2.0 3 31 15 105\nO 11 2.0 18 22 9 171\nO 9 2.0 21 59 18 82\nO 12 2.0 3 35 20 -8\nO 10 2.0 12 27 4 0\nO 9 2.0 22 94 23 53\nO 9 2.0 11 27 21 -149\nO 12 2.0 23 94 24 -94\nO 23 2.9 27 61 25 55", "atoms_params": {}, "local_env": "P4_2/mbc\nCu (4d) [O][Cu]([O])([O])[O].[O].[O]\nO (8g) [Sb]O[Sb].[Cu]\nO (8h) [Cu]O[Sb].[Cu]\nSb (8h) [O][Sb]([O])[O]", "cif_p1": "data_Cu(SbO2)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 8.91\n_cell_length_b 8.91\n_cell_length_c 5.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu(SbO2)2\n_chemical_formula_sum 'Cu4 Sb8 O16'\n_cell_volume 468.21\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.5 0.25 1.0\n Cu Cu1 1 0.0 0.5 0.75 1.0\n Cu Cu2 1 0.5 0.0 0.25 1.0\n Cu Cu3 1 0.5 0.0 0.75 1.0\n Sb Sb4 1 0.15 0.81 0.5 1.0\n Sb Sb5 1 0.19 0.15 0.0 1.0\n Sb Sb6 1 0.31 0.65 0.0 1.0\n Sb Sb7 1 0.35 0.31 0.5 1.0\n Sb Sb8 1 0.65 0.69 0.5 1.0\n Sb Sb9 1 0.69 0.35 1.0 1.0\n Sb Sb10 1 0.81 0.85 1.0 1.0\n Sb Sb11 1 0.85 0.19 0.5 1.0\n O O12 1 0.09 0.62 0.0 1.0\n O O13 1 0.12 0.59 0.5 1.0\n O O14 1 0.2 0.3 0.25 1.0\n O O15 1 0.2 0.3 0.75 1.0\n O O16 1 0.3 0.8 0.25 1.0\n O O17 1 0.3 0.8 0.75 1.0\n O O18 1 0.38 0.09 0.5 1.0\n O O19 1 0.41 0.12 0.0 1.0\n O O20 1 0.59 0.88 1.0 1.0\n O O21 1 0.62 0.91 0.5 1.0\n O O22 1 0.7 0.2 0.25 1.0\n O O23 1 0.7 0.2 0.75 1.0\n O O24 1 0.8 0.7 0.25 1.0\n O O25 1 0.8 0.7 0.75 1.0\n O O26 1 0.88 0.41 0.5 1.0\n O O27 1 0.91 0.38 0.0 1.0\n", "composition": "Cu4O16Sb8", "crystal_llm_rep": "8.9 8.9 5.9\n89 89 89\nCu\n0.00 0.50 0.25\nCu\n0.00 0.50 0.75\nCu\n0.50 0.00 0.25\nCu\n0.50 0.00 0.75\nSb\n0.15 0.81 0.50\nSb\n0.19 0.15 0.00\nSb\n0.31 0.65 0.00\nSb\n0.35 0.31 0.50\nSb\n0.65 0.69 0.50\nSb\n0.69 0.35 1.00\nSb\n0.81 0.85 1.00\nSb\n0.85 0.19 0.50\nO\n0.09 0.62 0.00\nO\n0.12 0.59 0.50\nO\n0.20 0.30 0.25\nO\n0.20 0.30 0.75\nO\n0.30 0.80 0.25\nO\n0.30 0.80 0.75\nO\n0.38 0.09 0.50\nO\n0.41 0.12 0.00\nO\n0.59 0.88 1.00\nO\n0.62 0.91 0.50\nO\n0.70 0.20 0.25\nO\n0.70 0.20 0.75\nO\n0.80 0.70 0.25\nO\n0.80 0.70 0.75\nO\n0.88 0.41 0.50\nO\n0.91 0.38 0.00", "composition_energy": 4.5719999999999965, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10660", "zmatrix": "K\nF 1 2.8", "atoms_params": {}, "local_env": "Pm-3m\nK (1a) F[K].F[K].F[K].F[K].[F].[F].[F].[F].[K].[K].[K]\nF (1b) F[K].F[K].[F].[F].[F].[F].[F].[K].[K].[K].[K].[K].[K]", "cif_p1": "data_KF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.26\n_cell_length_b 3.26\n_cell_length_c 3.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KF\n_chemical_formula_sum 'K1 F1'\n_cell_volume 34.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.0 0.0 0.0 1.0\n F F0 1 0.5 0.5 0.5 1.0\n", "composition": "FK", "crystal_llm_rep": "3.3 3.3 3.3\n90 90 90\nK\n0.00 0.00 0.00\nF\n0.50 0.50 0.50", "composition_energy": 0.085, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10673", "zmatrix": "Ti\nTi 1 2.8\nTi 1 2.8 2 60\nCu 2 2.8 1 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nCu (1a) [Ti]1234[Ti@]56[Ti@]73[Ti]389[Ti@]%102[Ti@]21[Ti]1%115[Cu]5%1243[Ti]38%10[Ti@@]2%11[Ti]2%123[Ti@@]61[Ti]7952\nTi (3c) [Ti@]123[Cu@]45[Ti]673[Ti@@]38[Ti]9%102[Cu@]21[Ti]1%114[Ti]4%125[Ti]569%11[Ti]621[Cu@@]3%10[Ti]%1256[Cu@]784", "cif_p1": "data_Ti3Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Cu\n_chemical_formula_sum 'Ti3 Cu1'\n_cell_volume 62.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.0 1.0\n Ti Ti1 1 0.0 0.5 0.5 1.0\n Ti Ti2 1 0.5 0.0 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n", "composition": "CuTi3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.50 0.50 0.00\nTi\n0.00 0.50 0.50\nTi\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00", "composition_energy": 0.056, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10689", "zmatrix": "Mg\nMg 1 5.5\nMg 2 3.1 1 30\nMg 3 3.2 1 61 2 -71\nMg 2 3.2 4 89 3 136\nMg 4 3.1 5 30 2 -90\nAl 1 3.1 3 60 4 -71\nSb 6 3.1 4 60 5 0", "atoms_params": {}, "local_env": "Amm2\nAl (1a) [Al]1[Mg][Mg]1.[Sb]1[Mg][Mg]1.[Sb]1[Mg][Mg]1.[Mg][Mg][Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Al][Mg][Mg][Al]\nSb (1b) [Mg]1[Mg]=[Mg][Mg]=[Sb]1.[Mg][Mg].[Mg][Mg].[Mg][Mg].[Al].[Al]\nMg (1b) [Mg]1[Mg][Sb]2[Mg][Sb]1[Mg][Mg]2.[Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1\nMg (2d) [Al]1[Mg][Mg]1.[Sb]1[Mg][Mg]1.[Mg][Mg][Sb]1[Mg][Mg]1.[Mg].[Al]\nMg (2e) [Mg][Sb][Mg][Mg][Sb][Mg][Mg].[Mg][Mg][Al].[Mg][Mg][Al]", "cif_p1": "data_Mg6AlSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.29\n_cell_length_b 6.29\n_cell_length_c 5.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.93\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6AlSb\n_chemical_formula_sum 'Mg6 Al1 Sb1'\n_cell_volume 178.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Al Al6 1 0.16 0.34 0.25 1.0\n Sb Sb7 1 0.33 0.17 0.75 1.0\n", "composition": "AlMg6Sb", "crystal_llm_rep": "6.3 6.3 5.2\n90 90 120\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nAl\n0.16 0.34 0.25\nSb\n0.33 0.17 0.75", "composition_energy": 1.62, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10691", "zmatrix": "Hg\nHg 1 3.0\nPt 1 2.9 2 59\nPt 2 2.9 1 59 3 74", "atoms_params": {}, "local_env": "P4/mmm\nHg (2a) [Hg@]123[Pt@]45[Pt]673[Hg@@]38[Pt@@]91[Pt]1%102[Hg@]24[Pt]4%115[Hg]5%1261[Pt]139[Pt]%1025[Hg@@]%111[Pt]784%12\nPt (2d) [Pt]12345[Hg]678[Hg]9%104[Pt@]48[Hg]8%111[Hg]124[Pt@]29[Hg@]41[Hg]138[Pt@]7%11[Hg]356[Pt@@]41[Hg@]%1023", "cif_p1": "data_HgPt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPt\n_chemical_formula_sum 'Hg2 Pt2'\n_cell_volume 72.91\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg2 1 0.0 0.5 0.5 1.0\n Hg Hg3 1 0.0 0.0 0.0 1.0\n Pt Pt0 1 0.5 0.5 0.0 1.0\n Pt Pt1 1 0.5 0.0 0.5 1.0\n", "composition": "Hg2Pt2", "crystal_llm_rep": "4.0 4.3 4.3\n90 90 90\nHg\n0.00 0.50 0.50\nHg\n0.00 0.00 0.00\nPt\n0.50 0.50 0.00\nPt\n0.50 0.00 0.50", "composition_energy": 0.9299999999999999, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10693", "zmatrix": "Cd\nCd 1 5.4\nCd 1 4.2 2 100\nTe 2 4.4 1 64 3 -164\nTe 3 2.9 1 74 2 -23\nTe 2 2.9 1 23 4 90", "atoms_params": {}, "local_env": "P3_121\nCd (3a) [Te][Cd]([Te])([Te])[Te]\nTe (3b) [Cd][Te][Cd].[Cd].[Cd]", "cif_p1": "data_CdTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 10.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTe\n_chemical_formula_sum 'Cd3 Te3'\n_cell_volume 194.48\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.51 0.0 0.33 1.0\n Cd Cd1 1 0.0 0.51 0.67 1.0\n Cd Cd2 1 0.49 0.49 0.0 1.0\n Te Te3 1 0.5 0.0 0.83 1.0\n Te Te4 1 0.0 0.5 0.17 1.0\n Te Te5 1 0.5 0.5 0.5 1.0\n", "composition": "Cd3Te3", "crystal_llm_rep": "4.6 4.6 10.5\n90 90 119\nCd\n0.51 0.00 0.33\nCd\n0.00 0.51 0.67\nCd\n0.49 0.49 0.00\nTe\n0.50 0.00 0.83\nTe\n0.00 0.50 0.17\nTe\n0.50 0.50 0.50", "composition_energy": 1.8780000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10694", "zmatrix": "B\nB 1 3.2\nB 1 5.0 2 129\nB 3 3.2 1 51 2 0\nS 2 1.8 1 30 4 -90\nS 1 1.8 5 120 2 0\nS 1 1.8 5 120 6 179\nS 4 1.8 2 57 6 107\nS 4 1.8 8 120 3 -179\nS 4 1.8 3 30 9 -180", "atoms_params": {}, "local_env": "R-3c\nB (4c) [S]B([S])[S]\nS (6e) [B]S[B]", "cif_p1": "data_B2S3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 8.38\n_cell_angle_alpha 109.01\n_cell_angle_beta 70.99\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2S3\n_chemical_formula_sum 'B4 S6'\n_cell_volume 200.15\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.58 0.42 0.25 1.0\n B B1 1 0.92 0.08 0.25 1.0\n B B2 1 0.08 0.92 0.75 1.0\n B B3 1 0.42 0.58 0.75 1.0\n S S4 1 0.92 0.42 0.25 1.0\n S S5 1 0.25 0.08 0.25 1.0\n S S6 1 0.58 0.75 0.25 1.0\n S S7 1 0.42 0.25 0.75 1.0\n S S8 1 0.75 0.92 0.75 1.0\n S S9 1 0.08 0.58 0.75 1.0\n", "composition": "B4S6", "crystal_llm_rep": "5.5 5.5 8.4\n109 70 119\nB\n0.58 0.42 0.25\nB\n0.92 0.08 0.25\nB\n0.08 0.92 0.75\nB\n0.42 0.58 0.75\nS\n0.92 0.42 0.25\nS\n0.25 0.08 0.25\nS\n0.58 0.75 0.25\nS\n0.42 0.25 0.75\nS\n0.75 0.92 0.75\nS\n0.08 0.58 0.75", "composition_energy": 2.364, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10697", "zmatrix": "Ti\nTi 1 2.8\nTi 1 3.0 2 62\nNb 1 3.0 2 62 3 -116", "atoms_params": {}, "local_env": "I4/mmm\nNb (1a) [Ti@@]123[Ti@@]45[Ti]672[Ti@]28[Ti]9%105[Ti@]54[Ti@@]41[Ti]1%113[Ti@@]62[Ti]23%11[Ti]654[Nb]7912[Ti]8%1036\nTi (1b) [Ti]12345[Nb]678[Ti]9%105[Nb]5%113[Ti]349[Nb]491[Ti@]1%12[Nb]%132([Ti@]61[Ti@]85[Ti@@]%119%12)[Ti@@]7%10[Ti@@]34%13\nTi (2d) [Ti]1234[Ti@@]56[Nb@@]71[Ti@]18[Nb@@]96[Ti]6%105[Nb]5%113[Ti@]32[Ti]271[Ti]1465[Ti]4%10%11[Nb@@]32[Ti]8914", "cif_p1": "data_Ti3Nb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29\n_cell_length_b 5.29\n_cell_length_c 5.29\n_cell_angle_alpha 136.1\n_cell_angle_beta 136.1\n_cell_angle_gamma 63.82\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ti3Nb\n_chemical_formula_sum 'Ti3 Nb1'\n_cell_volume 70.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.75 0.25 0.5 1.0\n Ti Ti1 1 0.25 0.75 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n Nb Nb3 1 0.0 0.0 0.0 1.0\n", "composition": "NbTi3", "crystal_llm_rep": "5.3 5.3 5.3\n136 136 63\nTi\n0.75 0.25 0.50\nTi\n0.25 0.75 0.50\nTi\n0.50 0.50 0.00\nNb\n0.00 0.00 0.00", "composition_energy": 0.11, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10700", "zmatrix": "Rh\nRh 1 2.8\nSe 1 2.6 2 123\nSe 1 2.6 2 57 3 60", "atoms_params": {}, "local_env": "P6_3/mmc\nRh (2a) [Se]1[Rh]2[Se][Rh]341([Se]2)[Se][Rh]([Se]3)[Se]4\nSe (2c) [Rh][Rh][Se][Rh][Rh].[Rh][Rh]", "cif_p1": "data_RhSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 5.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhSe\n_chemical_formula_sum 'Rh2 Se2'\n_cell_volume 69.76\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh2 1 0.0 0.0 0.5 1.0\n Rh Rh3 1 0.0 0.0 0.0 1.0\n Se Se0 1 0.67 0.33 0.75 1.0\n Se Se1 1 0.33 0.67 0.25 1.0\n", "composition": "Rh2Se2", "crystal_llm_rep": "3.8 3.8 5.7\n90 90 120\nRh\n0.00 0.00 0.50\nRh\n0.00 0.00 0.00\nSe\n0.67 0.33 0.75\nSe\n0.33 0.67 0.25", "composition_energy": 0.688, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-10701", "zmatrix": "Cu\nAs 1 8.8\nSe 1 6.3 2 180\nSe 1 2.4 2 0 3 -90", "atoms_params": {}, "local_env": "R3m\nSe (1a) [Cu][Se][As].[As].[As]\nSe (1a) [Cu][Se][As].[Cu].[Cu]\nAs (1a) [Se][As]([Se])[Se].[Se]\nCu (1a) [Se][Cu]([Se])([Se])[Se]", "cif_p1": "data_CuAsSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.38\n_cell_length_b 6.38\n_cell_length_c 6.38\n_cell_angle_alpha 40.24\n_cell_angle_beta 40.24\n_cell_angle_gamma 40.24\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAsSe2\n_chemical_formula_sum 'Cu1 As1 Se2'\n_cell_volume 97.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.49 0.49 0.49 1.0\n As As1 1 1.0 1.0 1.0 1.0\n Se Se2 1 0.13 0.13 0.13 1.0\n Se Se3 1 0.63 0.63 0.63 1.0\n", "composition": "AsCuSe2", "crystal_llm_rep": "6.4 6.4 6.4\n40 40 40\nCu\n0.49 0.49 0.49\nAs\n1.00 1.00 1.00\nSe\n0.13 0.13 0.13\nSe\n0.63 0.63 0.63", "composition_energy": 0.8959999999999999, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10725", "zmatrix": "Al\nAl 1 2.6\nAl 2 2.6 1 60\nAl 2 2.7 1 90 3 126\nAl 4 2.6 1 46 2 180\nAl 5 2.6 4 60 1 126\nFe 1 2.7 2 61 3 -71\nFe 4 2.7 5 61 6 71", "atoms_params": {}, "local_env": "P6_3/mmc\nFe (2d) [Al]1234[Al]567[Al]891[Fe]1%1045[Al]45%11[Al@@]%122[Al@@]34[Al@]27[Al@]36[Al@]48[Al@]9%12[Al]154[Al]%10%1123\nAl (6h) [Al]12345[Fe]678[Al]9%103[Al]3%112[Fe]2%121[Al@]1%13[Al@@]6([Al@]67[Fe]5%10%11[Al@]216)[Al@@]18[Fe]493[Al@@]%12%131", "cif_p1": "data_Al3Fe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.37\n_cell_length_b 5.38\n_cell_length_c 4.37\n_cell_angle_alpha 90.03\n_cell_angle_beta 89.97\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al3Fe\n_chemical_formula_sum 'Al6 Fe2'\n_cell_volume 109.43\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.17 0.34 0.25 1.0\n Al Al1 1 0.66 0.83 0.25 1.0\n Al Al2 1 0.17 0.83 0.25 1.0\n Al Al3 1 0.83 0.66 0.75 1.0\n Al Al4 1 0.34 0.17 0.75 1.0\n Al Al5 1 0.83 0.17 0.75 1.0\n Fe Fe6 1 0.33 0.67 0.75 1.0\n Fe Fe7 1 0.67 0.33 0.25 1.0\n", "composition": "Al6Fe2", "crystal_llm_rep": "5.4 5.4 4.4\n90 89 120\nAl\n0.17 0.34 0.25\nAl\n0.66 0.83 0.25\nAl\n0.17 0.83 0.25\nAl\n0.83 0.66 0.75\nAl\n0.34 0.17 0.75\nAl\n0.83 0.17 0.75\nFe\n0.33 0.67 0.75\nFe\n0.67 0.33 0.25", "composition_energy": 3.0559999999999996, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10727", "zmatrix": "Ta\nTa 1 3.0\nN 1 2.2 2 102", "atoms_params": {}, "local_env": "P-3m1\nN (1a) [Ta]1[Ta]2[Ta]3[N]42[Ta]1[Ta]4[Ta]3\nTa (2d) [N][Ta]12([N])([N])[Ta]3[Ta]1[Ta]23", "cif_p1": "data_Ta2N\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.11\n_cell_length_b 3.11\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.02\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2N\n_chemical_formula_sum 'Ta2 N1'\n_cell_volume 40.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.33 0.67 0.25 1.0\n Ta Ta1 1 0.67 0.33 0.75 1.0\n N N2 1 0.0 0.0 0.0 1.0\n", "composition": "NTa2", "crystal_llm_rep": "3.1 3.1 4.9\n89 90 120\nTa\n0.33 0.67 0.25\nTa\n0.67 0.33 0.75\nN\n0.00 0.00 0.00", "composition_energy": 0.231, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10730", "zmatrix": "Ir\nO 1 1.9\nO 1 1.9 2 90\nO 1 1.9 3 90 2 90", "atoms_params": {}, "local_env": "Pm-3m\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (3c) [Ir]O[Ir]", "cif_p1": "data_IrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrO3\n_chemical_formula_sum 'Ir1 O3'\n_cell_volume 54.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.0 0.0 1.0\n O O2 1 0.0 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.5 1.0\n", "composition": "IrO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nIr\n0.50 0.00 0.50\nO\n0.50 0.00 0.00\nO\n0.00 0.00 0.50\nO\n0.50 0.50 0.50", "composition_energy": 0.253, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10731", "zmatrix": "Mg\nMg 1 3.2\nMg 1 3.2 2 89\nMg 3 3.1 2 45 1 -180\nMg 3 3.2 1 61 4 -127\nMg 3 3.1 4 59 1 55\nZn 2 3.1 1 59 3 -55\nSb 2 3.1 4 62 7 73", "atoms_params": {}, "local_env": "Amm2\nMg (1a) [Mg]1[Mg][Mg]1.[Mg][Sb]1[Mg][Mg][Mg]1.[Mg][Sb][Mg].[Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg][Zn][Mg][Mg][Mg]1.[Mg][Zn][Mg]\nZn (1b) [Mg]1[Mg][Mg]1.[Mg]1[Mg][Mg]1.[Mg][Sb][Mg][Zn][Mg][Sb][Mg]\nSb (1b) [Zn][Mg][Sb]1[Mg][Mg][Mg][Mg][Mg]1.[Mg][Mg][Mg].[Mg][Zn]\nMg (2d) [Mg]1[Mg][Mg][Mg][Sb]1.[Mg]1[Mg][Mg][Mg]1.[Mg][Sb].[Zn].[Zn]\nMg (2e) [Zn]1[Mg][Sb][Mg]1.[Mg][Mg][Mg][Sb]([Mg][Mg][Mg])[Mg].[Zn]", "cif_p1": "data_Mg6ZnSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.19\n_cell_length_b 6.47\n_cell_length_c 5.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.51\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZnSb\n_chemical_formula_sum 'Mg6 Zn1 Sb1'\n_cell_volume 177.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.67 0.33 0.25 1.0\n Mg Mg1 1 0.67 0.83 0.25 1.0\n Mg Mg2 1 0.33 0.17 0.75 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Zn Zn6 1 0.16 0.33 0.25 1.0\n Sb Sb7 1 0.17 0.83 0.25 1.0\n", "composition": "Mg6SbZn", "crystal_llm_rep": "6.2 6.5 5.2\n90 90 121\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.17 0.75\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nZn\n0.16 0.33 0.25\nSb\n0.17 0.83 0.25", "composition_energy": 1.239, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10737", "zmatrix": "Mg\nMg 1 5.3\nMg 2 3.0 1 30\nMg 3 3.0 1 61 2 -69\nMg 2 3.1 3 120 4 -58\nMg 4 3.0 3 60 2 56\nZn 2 2.9 3 61 4 55\nCu 2 3.0 4 45 6 89", "atoms_params": {}, "local_env": "Amm2\nZn (1a) [Cu]1[Mg][Mg]1.[Cu]1[Mg][Mg]1.[Mg][Zn]1([Mg])[Mg][Mg]1.[Mg][Mg]\nMg (1a) [Mg][Zn@]12[Mg][Mg][Mg][Zn@@]([Mg]2)([Mg][Mg][Mg]1)[Mg].[Mg][Mg]\nCu (1b) [Cu]1[Mg][Mg]1.[Zn]1[Mg][Mg]1.[Zn]1[Mg][Mg]1.[Mg][Mg][Mg].[Mg]\nMg (1b) [Mg][Cu]123[Mg][Mg][Mg][Cu]([Mg]3)([Mg][Mg]2)([Mg][Mg][Mg]1)[Mg]\nMg (2d) [Mg][Zn]1[Mg][Mg]1.[Cu][Mg][Mg][Mg][Zn]1[Mg][Mg]1.[Mg][Cu]\nMg (2e) [Mg][Cu]1[Mg][Mg]1.[Zn][Mg][Mg][Mg][Cu]1[Mg][Mg]1.[Mg][Zn]", "cif_p1": "data_Mg6ZnCu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.07\n_cell_length_b 6.07\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.76\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZnCu\n_chemical_formula_sum 'Mg6 Zn1 Cu1'\n_cell_volume 156.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.85 0.25 1.0\n Mg Mg1 1 0.65 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Zn Zn6 1 0.17 0.33 0.25 1.0\n Cu Cu7 1 0.33 0.17 0.75 1.0\n", "composition": "CuMg6Zn", "crystal_llm_rep": "6.1 6.1 4.9\n90 90 120\nMg\n0.17 0.85 0.25\nMg\n0.65 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nZn\n0.17 0.33 0.25\nCu\n0.33 0.17 0.75", "composition_energy": 0.795, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10740", "zmatrix": "Nd\nNd 1 3.7\nNi 1 3.4 2 110\nO 3 2.0 1 54 2 64\nO 2 2.3 1 37 4 57\nO 3 2.0 1 53 4 123\nO 1 2.3 2 37 5 180", "atoms_params": {}, "local_env": "Imm2\nO (1a) O1[Ni]234[Nd@]56[Ni]781[Nd@@]2([Nd@]357)[Nd@]468\nO (1b) O1[Ni]234[Nd@]56[Ni]781[Nd@@]2([Nd@]357)[Nd@]468\nNi (1b) [O][Ni]([O])([O])[O]\nO (2d) O1[Nd]2O[Nd@]34O[Nd]1O[Nd@](O2)(O3)O4\nNd (2d) [O][Nd]([O])([O])([O])([O])[O].[O].[O]", "cif_p1": "data_Nd2NiO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 6.72\n_cell_length_c 4.07\n_cell_angle_alpha 72.34\n_cell_angle_beta 90.0\n_cell_angle_gamma 107.06\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Nd2NiO4\n_chemical_formula_sum 'Nd2 Ni1 O4'\n_cell_volume 98.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nd Nd0 1 0.65 0.3 0.35 1.0\n Nd Nd1 1 0.35 0.7 0.65 1.0\n Ni Ni2 1 1.0 0.0 1.0 1.0\n O O3 1 0.5 0.0 1.0 1.0\n O O4 1 0.75 0.5 0.75 1.0\n O O5 1 1.0 0.0 0.5 1.0\n O O6 1 0.25 0.51 0.25 1.0\n", "composition": "Nd2NiO4", "crystal_llm_rep": "4.0 6.7 4.1\n72 89 107\nNd\n0.65 0.30 0.35\nNd\n0.35 0.70 0.65\nNi\n1.00 0.00 1.00\nO\n0.50 0.00 1.00\nO\n0.75 0.50 0.75\nO\n1.00 0.00 0.50\nO\n0.25 0.51 0.25", "composition_energy": 0.275, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10741", "zmatrix": "Y\nY 1 6.1\nGe 2 3.1 1 70\nGe 1 3.1 2 24 3 152\nGe 4 2.5 3 26 2 122\nGe 4 2.6 1 65 5 145", "atoms_params": {}, "local_env": "I4_1/amd\nY (2a) [Ge]1[Ge][Ge]2[Y]3456[Ge]1[Ge][Ge]4[Ge]6[Ge][Ge]5[Ge][Ge][Ge]23\nGe (4e) [Y][Ge@@]12[Ge][Y]3[Ge@@]42[Y]2[Ge]1[Y@@]342", "cif_p1": "data_YGe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 8.79\n_cell_angle_alpha 103.13\n_cell_angle_beta 103.13\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGe2\n_chemical_formula_sum 'Y2 Ge4'\n_cell_volume 132.89\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y4 1 0.88 0.62 0.25 1.0\n Y Y5 1 0.12 0.38 0.75 1.0\n Ge Ge0 1 0.7 0.95 0.91 1.0\n Ge Ge1 1 0.45 0.2 0.41 1.0\n Ge Ge2 1 0.55 0.8 0.59 1.0\n Ge Ge3 1 0.3 0.05 0.09 1.0\n", "composition": "Ge4Y2", "crystal_llm_rep": "4.0 4.0 8.8\n103 103 89\nY\n0.88 0.62 0.25\nY\n0.12 0.38 0.75\nGe\n0.70 0.95 0.91\nGe\n0.45 0.20 0.41\nGe\n0.55 0.80 0.59\nGe\n0.30 0.05 0.09", "composition_energy": 1.6600000000000001, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-10742", "zmatrix": "V\nV 1 2.7\nN 1 2.1 2 50\nN 1 2.1 3 97 2 138", "atoms_params": {}, "local_env": "P6_3/mmc\nV (2a) [N][V]([N])([N])([N])([N])[N]\nN (2c) [V]12[V]3[V@@]45[V@@]62[V@@]21[V@@]34[N@]562", "cif_p1": "data_VN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75\n_cell_length_b 2.75\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VN\n_chemical_formula_sum 'V2 N2'\n_cell_volume 34.88\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.5 1.0\n V V1 1 0.0 0.0 0.0 1.0\n N N2 1 0.33 0.67 0.25 1.0\n N N3 1 0.67 0.33 0.75 1.0\n", "composition": "N2V2", "crystal_llm_rep": "2.8 2.8 5.3\n90 90 119\nV\n0.00 0.00 0.50\nV\n0.00 0.00 0.00\nN\n0.33 0.67 0.25\nN\n0.67 0.33 0.75", "composition_energy": 0.17, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-10744", "zmatrix": "Ti\nTi 1 2.9\nTi 1 2.9 2 60\nO 1 2.0 2 45 3 125\nO 1 2.0 3 45 4 -90\nO 2 2.0 3 45 4 90", "atoms_params": {}, "local_env": "Pm-3m\nTi (3c) [O][Ti]([O])([O])[O]\nO (3d) [Ti]1[Ti][Ti]2[Ti]1O2", "cif_p1": "data_TiO\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiO\n_chemical_formula_sum 'Ti3 O3'\n_cell_volume 68.25\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.5 0.5 1.0\n Ti Ti1 1 0.5 0.0 0.5 1.0\n Ti Ti2 1 0.5 0.5 0.0 1.0\n O O3 1 0.0 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.0 1.0\n O O5 1 0.5 0.0 0.0 1.0\n", "composition": "O3Ti3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.00 0.50 0.50\nTi\n0.50 0.00 0.50\nTi\n0.50 0.50 0.00\nO\n0.00 0.00 0.50\nO\n0.00 0.50 0.00\nO\n0.50 0.00 0.00", "composition_energy": 0.23099999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10748", "zmatrix": "Gd\nTe 1 3.6\nTe 2 4.1 1 128\nCl 2 3.5 3 53 1 0\nO 3 2.1 4 70 2 134\nO 3 2.1 5 84 4 -70\nO 2 2.1 1 44 4 76\nO 3 2.2 6 71 5 72\nO 2 2.1 1 44 7 -152", "atoms_params": {}, "local_env": "P4/mmm\nGd (1a) [O][Gd]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nCl (1b) [Te]1O[Te]O[Te]O[Te]O1.[Te]1O[Te]O[Te]O[Te]O1.[Cl].[Cl].[Cl].[Cl].[Cl]\nO (1c) [O][Gd]1([O])O[Te]O[Gd]O[Te]O1.[O][Gd][O].[O].[Gd]\nTe (2h) [O][Te][O].[O].[O].[O]\nO (4i) [Gd][Gd]1O[Te]O[Te]O1", "cif_p1": "data_GdTe2ClO5\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 8.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdTe2ClO5\n_chemical_formula_sum 'Gd1 Te2 Cl1 O5'\n_cell_volume 132.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd3 1 0.0 0.0 1.0 1.0\n Te Te1 1 0.5 0.5 0.74 1.0\n Te Te4 1 0.5 0.5 0.26 1.0\n Cl Cl7 1 0.0 0.0 0.5 1.0\n O O0 1 0.5 0.0 0.18 1.0\n O O2 1 0.0 0.5 0.18 1.0\n O O5 1 0.0 0.5 0.82 1.0\n O O6 1 0.5 0.5 0.0 1.0\n O O8 1 0.5 0.0 0.82 1.0\n", "composition": "ClGdO5Te2", "crystal_llm_rep": "3.9 3.9 8.5\n90 90 90\nGd\n0.00 0.00 1.00\nTe\n0.50 0.50 0.74\nTe\n0.50 0.50 0.26\nCl\n0.00 0.00 0.50\nO\n0.50 0.00 0.18\nO\n0.00 0.50 0.18\nO\n0.00 0.50 0.82\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.82", "composition_energy": 1.3320000000000003, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10754", "zmatrix": "Y\nZr 1 3.3", "atoms_params": {}, "local_env": "P-6m2\nZr (1c) [Y]1234[Y]567[Y]891[Zr]1%1045[Y]45%11[Zr@@]%122[Zr@]34[Zr@@]27[Zr@@]36[Zr@]48[Zr@@]9%12[Y]154[Y]%10%1123\nY (1f) [Zr]1234[Zr]567[Zr]891[Y]1%1045[Zr]45%11[Y@@]%122[Y@@]34[Y@]27[Y@]36[Y@]48[Y@]9%12[Zr]154[Zr]%10%1123", "cif_p1": "data_YZr\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 5.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZr\n_chemical_formula_sum 'Y1 Zr1'\n_cell_volume 54.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.67 0.33 0.75 1.0\n Zr Zr1 1 0.33 0.67 0.25 1.0\n", "composition": "YZr", "crystal_llm_rep": "3.4 3.4 5.4\n89 90 119\nY\n0.67 0.33 0.75\nZr\n0.33 0.67 0.25", "composition_energy": 0.14100000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10757", "zmatrix": "Ru\nRu 1 3.5\nN 2 2.1 1 123\nN 1 2.1 2 34 3 23\nN 2 2.1 4 88 1 19\nN 2 2.1 3 88 5 -85", "atoms_params": {}, "local_env": "Pnnm\nRu (2a) [N][Ru]([N])([N])([N])([N])[N]\nN (4g) [N][N]", "cif_p1": "data_RuN2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.72\n_cell_length_b 4.11\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuN2\n_chemical_formula_sum 'Ru2 N4'\n_cell_volume 55.11\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.38 0.91 1.0\n N N3 1 0.0 0.12 0.41 1.0\n N N4 1 0.5 0.62 0.09 1.0\n N N5 1 0.0 0.88 0.59 1.0\n", "composition": "N4Ru2", "crystal_llm_rep": "2.7 4.1 4.9\n90 90 90\nRu\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.38 0.91\nN\n0.00 0.12 0.41\nN\n0.50 0.62 0.09\nN\n0.00 0.88 0.59", "composition_energy": 0.388, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-10758", "zmatrix": "Li\nFe 1 4.5\nS 2 2.3 1 70\nS 1 2.6 3 63 2 -131", "atoms_params": {}, "local_env": "C2/m\nFe (1a) [S][Fe]([S])([S])([S])([S])[S]\nLi (1c) [S][Fe]([S])[S].[Li]S[Fe]([S])[S]\nS (2i) [Li]S([Fe])([Fe])([Fe])([Li])[Li]", "cif_p1": "data_LiFeS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 3.4\n_cell_length_c 5.73\n_cell_angle_alpha 89.89\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.19\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeS2\n_chemical_formula_sum 'Li1 Fe1 S2'\n_cell_volume 57.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.0 0.5 1.0\n Fe Fe1 1 0.0 0.0 0.0 1.0\n S S2 1 0.33 0.67 0.21 1.0\n S S3 1 0.67 0.33 0.79 1.0\n", "composition": "FeLiS2", "crystal_llm_rep": "3.4 3.4 5.7\n89 90 120\nLi\n1.00 0.00 0.50\nFe\n0.00 0.00 0.00\nS\n0.33 0.67 0.21\nS\n0.67 0.33 0.79", "composition_energy": 0.5860000000000001, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-10759", "zmatrix": "V\nCo 1 2.5", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [V@@]123[Co]456[Co]781[V@@]14[Co@]49[V@]%108[Co]8%11%122[Co]2%13%143[V@]35[Co]5%15%16%14[V]6782[Co]%10%12%15([V@@]%11%135)[V@]9%16[Co@@]143\nCo (1b) [Co@@]123[V@]45[V@]61[Co@]14[V]4789[Co@@]%106[V]6%112[V]2%123[Co@]35[V]5%1317[Co]14%11%12[V]4735[Co@]62[V]8%1014[Co@@]9%137", "cif_p1": "data_VCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.9\n_cell_length_b 2.9\n_cell_length_c 2.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCo\n_chemical_formula_sum 'V1 Co1'\n_cell_volume 24.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n", "composition": "CoV", "crystal_llm_rep": "2.9 2.9 2.9\n90 90 90\nV\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50", "composition_energy": 0.03, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10761", "zmatrix": "Ag\nAg 1 2.8\nO 1 2.3 2 101", "atoms_params": {}, "local_env": "P-3m1\nO (1a) [Ag]1[Ag][Ag]1O[Ag]1[Ag][Ag]1\nAg (2d) [O][Ag]12([O])([O])[Ag]3[Ag]1[Ag]23", "cif_p1": "data_Ag2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.22\n_cell_length_b 3.22\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2O\n_chemical_formula_sum 'Ag2 O1'\n_cell_volume 44.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.33 0.67 0.29 1.0\n Ag Ag2 1 0.67 0.33 0.71 1.0\n O O0 1 0.0 0.0 0.0 1.0\n", "composition": "Ag2O", "crystal_llm_rep": "3.2 3.2 5.0\n90 90 120\nAg\n0.33 0.67 0.29\nAg\n0.67 0.33 0.71\nO\n0.00 0.00 0.00", "composition_energy": 0.132, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10773", "zmatrix": "Ti\nAu 1 2.8", "atoms_params": {}, "local_env": "Pm-3m\nAu (1a) [Ti]1234[Ti@@]56[Au@]71[Ti]1894[Au@]43[Ti]3%10%11%12[Au@@]25[Ti]25%133[Au@@]36[Ti]671[Au@]18[Ti]784%10[Au]9%1126[Ti]5317[Au@@]%12%138\nTi (1b) [Au]12[Ti@]34[Au]5[Ti@@]61[Au@@]17[Ti@]85[Au@@]53[Ti]39%101[Au@@]14[Ti@@]42[Au@@]63[Ti@@]27[Au@@]94[Ti@]51[Au@]8%102", "cif_p1": "data_TiAu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.28\n_cell_length_b 3.28\n_cell_length_c 3.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAu\n_chemical_formula_sum 'Ti1 Au1'\n_cell_volume 35.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.5 0.5 0.5 1.0\n Au Au1 1 0.0 0.0 0.0 1.0\n", "composition": "AuTi", "crystal_llm_rep": "3.3 3.3 3.3\n90 90 90\nTi\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00", "composition_energy": 0.056, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10777", "zmatrix": "Co\nS 1 12.9\nS 2 4.6 1 0", "atoms_params": {}, "local_env": "R-3m\nCo (1a) [S][Co]([S])([S])([S])([S])[S]\nS (2c) [Co][S]([Co])[Co]", "cif_p1": "data_CoS2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.34\n_cell_length_b 7.34\n_cell_length_c 7.34\n_cell_angle_alpha 25.27\n_cell_angle_beta 25.27\n_cell_angle_gamma 25.27\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoS2\n_chemical_formula_sum 'Co1 S2'\n_cell_volume 63.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n S S1 1 0.61 0.61 0.61 1.0\n S S2 1 0.39 0.39 0.39 1.0\n", "composition": "CoS2", "crystal_llm_rep": "7.3 7.3 7.3\n25 25 25\nCo\n0.00 0.00 0.00\nS\n0.61 0.61 0.61\nS\n0.39 0.39 0.39", "composition_energy": 0.562, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-10797", "zmatrix": "Al\nBi 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (3c) [Al]O[Al]", "cif_p1": "data_AlBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBiO3\n_chemical_formula_sum 'Al1 Bi1 O3'\n_cell_volume 54.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al3 1 0.5 0.5 0.5 1.0\n Bi Bi4 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.5 1.0\n O O1 1 0.5 0.5 0.0 1.0\n O O2 1 0.0 0.5 0.5 1.0\n", "composition": "AlBiO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.2030000000000003, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10802", "zmatrix": "Au\nAu 1 3.8\nO 2 3.5 1 87\nO 1 3.5 2 68 3 154\nO 4 1.3 2 54 1 -152\nO 3 1.3 2 108 1 -46\nF 2 2.1 5 61 4 -57\nF 2 2.1 1 27 7 119", "atoms_params": {}, "local_env": "C222_1\nAu (2a) [O][Au](F)(F)[O]\nF (2b) [O][Au](F)F.[O][Au]F\nO (4c) [O][O]", "cif_p1": "data_AuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 5.5\n_cell_length_c 5.5\n_cell_angle_alpha 101.93\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AuO2F\n_chemical_formula_sum 'Au2 O4 F2'\n_cell_volume 128.81\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.0 0.72 0.72 1.0\n Au Au1 1 0.5 0.28 0.28 1.0\n O O2 1 0.72 0.03 0.78 1.0\n O O3 1 0.22 0.97 0.22 1.0\n O O4 1 0.28 0.78 0.03 1.0\n O O5 1 0.78 0.22 0.97 1.0\n F F6 1 0.75 0.62 0.38 1.0\n F F7 1 0.25 0.38 0.62 1.0\n", "composition": "Au2F2O4", "crystal_llm_rep": "4.3 5.5 5.5\n101 90 90\nAu\n0.00 0.72 0.72\nAu\n0.50 0.28 0.28\nO\n0.72 0.03 0.78\nO\n0.22 0.97 0.22\nO\n0.28 0.78 0.03\nO\n0.78 0.22 0.97\nF\n0.75 0.62 0.38\nF\n0.25 0.38 0.62", "composition_energy": 0.418, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10806", "zmatrix": "Zr\nZr 1 3.1\nZr 1 3.1 2 60\nPt 1 3.1 2 60 3 71", "atoms_params": {}, "local_env": "Pm-3m\nPt (1a) [Zr@@]123[Zr@]45[Zr@@]63[Zr]378[Zr@]92[Zr@]21[Zr@@]14[Zr]4%105[Zr]567[Pt]6784[Zr]421[Zr]396[Zr]%10574\nZr (3c) [Pt@]123[Zr@]45[Zr@@]61[Zr@@]17[Zr@@]84[Pt]495[Zr]5%103[Zr@]32[Pt]261[Zr]163[Zr]345[Zr]9%1021[Pt]7863", "cif_p1": "data_Zr3Pt\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3Pt\n_chemical_formula_sum 'Zr3 Pt1'\n_cell_volume 82.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.5 0.5 1.0\n Zr Zr1 1 0.5 0.0 0.5 1.0\n Zr Zr2 1 0.5 0.5 0.0 1.0\n Pt Pt3 1 0.0 0.0 0.0 1.0\n", "composition": "PtZr3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nZr\n0.00 0.50 0.50\nZr\n0.50 0.00 0.50\nZr\n0.50 0.50 0.00\nPt\n0.00 0.00 0.00", "composition_energy": 0.28700000000000003, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10810", "zmatrix": "Mn\nMn 1 2.8\nMn 1 2.7 2 59\nMn 3 3.9 1 96 2 -94\nSb 3 2.7 4 46 1 149\nSb 1 2.7 2 59 4 -20", "atoms_params": {}, "local_env": "P4/nmm\nMn (2a) [Mn]12[Mn@@]34[Mn]5[Mn]6789%102[Sb]3[Mn@]25[Mn]9[Mn@]3([Mn]7[Mn@@]1([Sb]46)[Sb]83)[Sb]%102\nSb (2c) [Mn]1[Mn]234[Mn]51[Mn][Mn]165[Sb]3[Mn]41([Mn]2)[Mn]6.[Mn]\nMn (2c) [Sb][Mn]123456[Sb]7[Mn]894[Mn]43([Sb]1[Mn]154[Sb]2[Mn]6781)[Sb]9", "cif_p1": "data_Mn2Sb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 6.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mn2Sb\n_chemical_formula_sum 'Mn4 Sb2'\n_cell_volume 99.16\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.5 0.5 0.0 1.0\n Mn Mn1 1 0.0 0.0 0.0 1.0\n Mn Mn2 1 0.5 0.0 0.29 1.0\n Mn Mn3 1 0.0 0.5 0.71 1.0\n Sb Sb4 1 0.5 0.0 0.72 1.0\n Sb Sb5 1 0.0 0.5 0.28 1.0\n", "composition": "Mn4Sb2", "crystal_llm_rep": "3.9 3.9 6.4\n90 90 90\nMn\n0.50 0.50 0.00\nMn\n0.00 0.00 0.00\nMn\n0.50 0.00 0.29\nMn\n0.00 0.50 0.71\nSb\n0.50 0.00 0.72\nSb\n0.00 0.50 0.28", "composition_energy": 0.95, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10813", "zmatrix": "Fe\nFe 1 11.9\nFe 1 5.6 2 19\nFe 3 3.9 2 55 1 0\nCu 2 2.7 4 90 3 -45\nCu 3 2.7 4 45 5 71\nCu 5 2.8 6 0 2 0\nCu 6 2.8 1 26 3 180\nSe 2 2.4 7 37 5 92\nSe 1 2.4 8 88 3 -37\nSe 10 3.7 1 92 8 -60\nSe 3 2.4 9 55 4 106\nSe 4 2.4 12 55 9 72\nSe 9 3.7 13 61 12 72\nSe 10 3.8 11 61 12 -34\nSe 3 2.4 4 37 8 38", "atoms_params": {}, "local_env": "P-42c\nCu (2a) [Se]1[Cu]2[Cu]341([Se]2)[Se][Cu]4[Se]3\nCu (2e) [Fe]1[Se][Fe]2[Se][Fe][Se][Fe]([Se]1)[Cu]2.[Cu].[Cu]\nFe (4m) [Se]1[Cu]2[Fe]341([Se]2)[Se][Cu]4[Se]3\nSe (8n) [Cu][Cu]1[Fe][Se][Fe]1", "cif_p1": "data_FeCuSe2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.46\n_cell_length_b 5.46\n_cell_length_c 11.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCuSe2\n_chemical_formula_sum 'Fe4 Cu4 Se8'\n_cell_volume 335.1\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe4 1 0.0 0.5 1.0 1.0\n Fe Fe5 1 0.5 0.0 0.0 1.0\n Fe Fe6 1 0.0 0.5 0.5 1.0\n Fe Fe7 1 0.5 0.0 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.0 0.0 0.5 1.0\n Cu Cu2 1 0.0 0.0 0.25 1.0\n Cu Cu3 1 0.0 0.0 0.75 1.0\n Se Se8 1 0.26 0.26 0.13 1.0\n Se Se9 1 0.26 0.74 0.87 1.0\n Se Se10 1 0.74 0.26 0.87 1.0\n Se Se11 1 0.26 0.74 0.37 1.0\n Se Se12 1 0.74 0.26 0.37 1.0\n Se Se13 1 0.74 0.74 0.13 1.0\n Se Se14 1 0.74 0.74 0.63 1.0\n Se Se15 1 0.26 0.26 0.63 1.0\n", "composition": "Cu4Fe4Se8", "crystal_llm_rep": "5.5 5.5 11.2\n90 90 90\nFe\n0.00 0.50 1.00\nFe\n0.50 0.00 0.00\nFe\n0.00 0.50 0.50\nFe\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00\nCu\n0.00 0.00 0.50\nCu\n0.00 0.00 0.25\nCu\n0.00 0.00 0.75\nSe\n0.26 0.26 0.13\nSe\n0.26 0.74 0.87\nSe\n0.74 0.26 0.87\nSe\n0.26 0.74 0.37\nSe\n0.74 0.26 0.37\nSe\n0.74 0.74 0.13\nSe\n0.74 0.74 0.63\nSe\n0.26 0.26 0.63", "composition_energy": 2.3999999999999995, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10816", "zmatrix": "Ce\nTe 1 3.3", "atoms_params": {}, "local_env": "Pm-3m\nCe (1a) [Ce][Te][Ce][Te][Ce@]12[Te][Ce][Te][Ce@]([Te]1)([Te]2)[Te][Ce][Te][Ce]\nTe (1b) [Te]1[Ce@@]23[Ce]4[Te][Ce]5674[Ce@]43[Te][Ce@@]31[Ce@]12[Te][Ce]241([Ce]53([Te]6)[Te]2)[Te]7", "cif_p1": "data_CeTe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CeTe\n_chemical_formula_sum 'Ce1 Te1'\n_cell_volume 57.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ce Ce0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n", "composition": "CeTe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCe\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50", "composition_energy": 0.41100000000000003, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10826", "zmatrix": "Mg\nMg 1 5.6\nMg 1 3.1 2 30\nMg 1 3.1 3 60 2 69\nMg 2 3.1 3 119 4 -58\nMg 3 3.1 2 59 5 -1\nZr 2 3.1 4 44 3 -92\nTi 7 3.0 4 61 2 55", "atoms_params": {}, "local_env": "Amm2\nZr (1a) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Ti][Zr]1([Ti])[Mg][Mg]1.[Mg].[Mg]\nMg (1a) [Mg][Zr]1[Mg][Mg][Mg][Mg][Zr]([Mg][Mg][Mg][Mg][Mg]1)[Mg]\nTi (1b) [Mg]1[Mg][Mg][Mg][Mg][Mg]1.[Zr][Ti]1([Zr])[Mg][Mg]1.[Mg].[Mg]\nMg (1b) [Mg][Ti]1[Mg][Mg][Mg]1.[Mg][Mg][Mg][Mg][Ti]1[Mg][Mg][Mg]1\nMg (2d) [Mg]1[Mg][Mg][Mg]1.[Zr][Mg][Mg][Mg][Mg][Mg][Zr]([Ti])[Ti]\nMg (2e) [Mg]1[Mg][Mg][Mg]1.[Mg][Ti]1[Mg][Mg][Mg]1.[Zr][Ti]1[Mg][Zr]1", "cif_p1": "data_Mg6ZrTi\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.42\n_cell_length_b 6.42\n_cell_length_c 5.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 121.08\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6ZrTi\n_chemical_formula_sum 'Mg6 Zr1 Ti1'\n_cell_volume 176.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.18 0.84 0.25 1.0\n Mg Mg1 1 0.66 0.32 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.66 0.75 1.0\n Mg Mg4 1 0.84 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Zr Zr6 1 0.18 0.32 0.25 1.0\n Ti Ti7 1 0.32 0.18 0.75 1.0\n", "composition": "Mg6TiZr", "crystal_llm_rep": "6.4 6.4 5.0\n90 90 121\nMg\n0.18 0.84 0.25\nMg\n0.66 0.32 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.66 0.75\nMg\n0.84 0.17 0.75\nMg\n0.83 0.67 0.75\nZr\n0.18 0.32 0.25\nTi\n0.32 0.18 0.75", "composition_energy": 0.7520000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10827", "zmatrix": "Mn\nMn 1 4.3\nMn 1 4.3 2 170\nAs 1 2.6 2 94 3 144\nAs 1 2.5 2 30 4 -144\nAs 3 2.5 1 30 5 0\nRh 4 2.5 6 36 1 174\nRh 6 2.7 5 42 1 -122\nRh 4 2.5 5 36 1 -174", "atoms_params": {}, "local_env": "P-62m\nAs (1b) [As]12[Mn@]34[Rh]567[Mn@]82[Rh]29%10[Mn@]%111[Rh]13([Mn@]45[As]([Mn@@]2%111)[Mn@@]689)[As]7%10\nAs (2c) [As]12[Rh@]34[Mn]567[Rh@]82[Mn]29%10[Rh@]%111[Mn]13([Rh@]45[As]([Rh@@]2%111)[Rh@@]689)[As]7%10\nMn (3f) [Rh]1=[Rh][Mn@]23[As]4[Rh]562[Rh]278[Mn]1[Rh]19%10[Rh]%1134[As]9[Mn]57%10%11([As]21)[As]68\nRh (3g) [Rh]12[Mn]3[As]4[Mn@@]52[As]2[Mn@@]61[As]1[Mn@@]76[Rh]689[Mn@]3([Rh@@]421)[As]8[Mn@]56[As]79", "cif_p1": "data_MnAsRh\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.97\n_cell_length_b 6.97\n_cell_length_c 3.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAsRh\n_chemical_formula_sum 'Mn3 As3 Rh3'\n_cell_volume 128.41\n_cell_formula_units_Z 3\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.3 0.3 0.0 1.0\n Mn Mn1 1 0.0 0.7 0.0 1.0\n Mn Mn2 1 0.7 0.0 0.0 1.0\n As As3 1 0.0 0.0 0.5 1.0\n As As4 1 0.33 0.67 0.0 1.0\n As As5 1 0.67 0.33 0.0 1.0\n Rh Rh6 1 0.36 0.0 0.5 1.0\n Rh Rh7 1 0.64 0.64 0.5 1.0\n Rh Rh8 1 0.0 0.36 0.5 1.0\n", "composition": "As3Mn3Rh3", "crystal_llm_rep": "7.0 7.0 3.1\n90 90 120\nMn\n0.30 0.30 0.00\nMn\n0.00 0.70 0.00\nMn\n0.70 0.00 0.00\nAs\n0.00 0.00 0.50\nAs\n0.33 0.67 0.00\nAs\n0.67 0.33 0.00\nRh\n0.36 0.00 0.50\nRh\n0.64 0.64 0.50\nRh\n0.00 0.36 0.50", "composition_energy": 1.1249999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10843", "zmatrix": "Cr\nCr 1 3.1\nSe 2 2.7 1 55\nSe 2 2.7 3 90 1 135", "atoms_params": {}, "local_env": "P6_3/mmc\nCr (2a) [Se][Cr]([Se])([Se])([Se])([Se])[Se]\nSe (2c) [Se]1[Cr][Cr]1.[Cr][Cr].[Cr][Cr]", "cif_p1": "data_CrSe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 6.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSe\n_chemical_formula_sum 'Cr2 Se2'\n_cell_volume 75.79\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.0 0.0 0.5 1.0\n Se Se2 1 0.33 0.67 0.25 1.0\n Se Se3 1 0.67 0.33 0.75 1.0\n", "composition": "Cr2Se2", "crystal_llm_rep": "3.8 3.8 6.1\n90 90 120\nCr\n0.00 0.00 0.00\nCr\n0.00 0.00 0.50\nSe\n0.33 0.67 0.25\nSe\n0.67 0.33 0.75", "composition_energy": 0.6119999999999999, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-10845", "zmatrix": "La\nLa 1 4.0\nMn 1 3.2 2 94\nMn 3 3.1 1 61 2 -92\nGe 3 2.6 4 54 1 -81\nGe 2 3.2 1 55 5 -180", "atoms_params": {}, "local_env": "P4/nmm\nMn (2a) [La]12[Mn]345[La]6[Mn]789[La]%10%111[Ge@@]58[Mn]158%1237[Mn]372[Ge@@]41[La]167[Mn]%118([Ge@@]%1053)[Ge@]9%121\nLa (2c) [Ge@@]123[La@]45[La]671[La]183[La]324[La]249%10%11%12%1371[Ge@@]15[Mn]57%10[Ge@@]34[Mn]3%137[Ge@@]89[Mn]4%123[Ge@@]62[Mn]%11154\nGe (2c) [Ge]123[Mn]456[Mn]781[Mn]192[Mn]234[La]345[La]567[La]681[La]923[La]456", "cif_p1": "data_LaMnGe\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 7.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnGe\n_chemical_formula_sum 'La2 Mn2 Ge2'\n_cell_volume 135.95\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La4 1 0.75 0.75 0.32 1.0\n La La5 1 0.25 0.25 0.68 1.0\n Mn Mn0 1 0.25 0.75 0.0 1.0\n Mn Mn1 1 0.75 0.25 0.0 1.0\n Ge Ge2 1 0.25 0.25 0.2 1.0\n Ge Ge3 1 0.75 0.75 0.8 1.0\n", "composition": "Ge2La2Mn2", "crystal_llm_rep": "4.4 4.4 7.1\n90 90 90\nLa\n0.75 0.75 0.32\nLa\n0.25 0.25 0.68\nMn\n0.25 0.75 0.00\nMn\n0.75 0.25 0.00\nGe\n0.25 0.25 0.20\nGe\n0.75 0.75 0.80", "composition_energy": 0.8180000000000001, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10854", "zmatrix": "Ho\nHo 1 3.9\nCd 1 3.9 2 90\nS 3 4.7 2 55 1 135\nS 2 2.7 1 45 3 0\nS 1 4.8 2 90 5 145\nS 4 3.9 3 91 5 150", "atoms_params": {}, "local_env": "I-4m2\nHo (1a) [S][Ho]([S])([S])([S])([S])[S]\nCd (1b) [S][Cd]([S])([S])([S])([S])[S]\nHo (1d) [S][Ho]([S])([S])([S])([S])[S]\nS (2e) [Cd][S](=[Ho])([Ho])[Ho]\nS (2f) [Cd][S]([Ho])([Ho])([Ho])[Cd]", "cif_p1": "data_Ho2CdS4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 7.78\n_cell_length_b 10.29\n_cell_length_c 6.74\n_cell_angle_alpha 29.2\n_cell_angle_beta 54.76\n_cell_angle_gamma 40.91\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ho2CdS4\n_chemical_formula_sum 'Ho2 Cd1 S4'\n_cell_volume 166.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ho Ho1 1 0.5 0.0 1.0 1.0\n Ho Ho2 1 0.75 0.5 0.0 1.0\n Cd Cd0 1 0.25 0.5 1.0 1.0\n S S3 1 0.99 0.5 0.51 1.0\n S S4 1 0.51 0.5 0.49 1.0\n S S5 1 0.25 0.0 0.49 1.0\n S S6 1 0.75 1.0 0.51 1.0\n", "composition": "CdHo2S4", "crystal_llm_rep": "7.8 10.3 6.7\n29 54 40\nHo\n0.50 0.00 1.00\nHo\n0.75 0.50 0.00\nCd\n0.25 0.50 1.00\nS\n0.99 0.50 0.51\nS\n0.51 0.50 0.49\nS\n0.25 0.00 0.49\nS\n0.75 1.00 0.51", "composition_energy": 1.338, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10860", "zmatrix": "Re\nRe 1 3.7\nO 1 2.0 2 116\nO 1 2.0 3 90 2 90\nO 2 2.0 1 21 4 -90\nO 1 2.0 3 90 5 -90", "atoms_params": {}, "local_env": "P4_2/mnm\nRe (2a) [O][Re]([O])([O])([O])([O])[O]\nO (4f) [O][Re]([Re][O])O[Re]", "cif_p1": "data_ReO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.74\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReO2\n_chemical_formula_sum 'Re2 O4'\n_cell_volume 66.53\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re4 1 0.5 0.5 0.5 1.0\n Re Re5 1 0.0 0.0 0.0 1.0\n O O0 1 0.0 0.72 0.72 1.0\n O O1 1 0.5 0.78 0.22 1.0\n O O2 1 0.0 0.28 0.28 1.0\n O O3 1 0.5 0.22 0.78 1.0\n", "composition": "O4Re2", "crystal_llm_rep": "2.7 4.9 4.9\n90 90 90\nRe\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nO\n0.00 0.72 0.72\nO\n0.50 0.78 0.22\nO\n0.00 0.28 0.28\nO\n0.50 0.22 0.78", "composition_energy": 0.372, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-10862", "zmatrix": "Mg\nMg 1 4.1\nMg 2 4.1 1 60\nMg 2 5.1 1 107 3 -154\nMg 4 4.1 1 41 2 180\nMg 5 4.1 4 60 2 -154\nMg 2 3.3 4 39 5 155\nMg 5 3.3 1 65 6 81\nMg 6 3.3 4 108 5 -138\nMg 8 3.2 5 61 1 44\nMg 7 3.2 2 62 4 90\nMg 3 3.3 1 108 2 138\nMg 5 3.2 6 50 8 19\nMg 6 3.2 4 50 9 19\nMg 4 3.2 5 50 7 19\nMg 2 3.2 3 50 11 -19\nMg 3 3.2 1 50 12 -19\nMg 1 3.2 2 50 10 -19\nGe 1 2.8 8 30 15 0\nGe 13 2.8 9 30 6 104\nGe 7 2.8 14 30 4 -104\nGe 4 2.8 11 30 18 0\nGe 16 2.8 12 30 3 -104\nGe 10 2.8 17 30 1 104", "atoms_params": {}, "local_env": "P6_3/m\nMg (18h) [Mg][Ge]([Mg][Ge]1([Mg])[Mg][Ge]([Mg]1)([Mg])[Mg])([Mg])[Mg]\nGe (6c) [Mg][Mg][Ge]([Mg][Mg])([Mg][Mg])[Mg].[Mg].[Mg]", "cif_p1": "data_Mg3Ge\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 12.04\n_cell_length_b 12.04\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg3Ge\n_chemical_formula_sum 'Mg18 Ge6'\n_cell_volume 534.09\n_cell_formula_units_Z 6\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.55 0.82 0.25 1.0\n Mg Mg1 1 0.27 0.45 0.25 1.0\n Mg Mg2 1 0.18 0.73 0.25 1.0\n Mg Mg3 1 0.45 0.18 0.75 1.0\n Mg Mg4 1 0.73 0.55 0.75 1.0\n Mg Mg5 1 0.82 0.27 0.75 1.0\n Mg Mg6 1 0.22 0.15 0.25 1.0\n Mg Mg7 1 0.93 0.78 0.25 1.0\n Mg Mg8 1 0.85 0.07 0.25 1.0\n Mg Mg9 1 0.78 0.85 0.75 1.0\n Mg Mg10 1 0.07 0.22 0.75 1.0\n Mg Mg11 1 0.15 0.93 0.75 1.0\n Mg Mg12 1 0.89 0.49 0.25 1.0\n Mg Mg13 1 0.6 0.11 0.25 1.0\n Mg Mg14 1 0.51 0.4 0.25 1.0\n Mg Mg15 1 0.11 0.51 0.75 1.0\n Mg Mg16 1 0.4 0.89 0.75 1.0\n Mg Mg17 1 0.49 0.6 0.75 1.0\n Ge Ge18 1 0.67 0.67 0.25 1.0\n Ge Ge19 1 1.0 0.33 0.25 1.0\n Ge Ge20 1 0.33 0.0 0.25 1.0\n Ge Ge21 1 0.33 0.33 0.75 1.0\n Ge Ge22 1 0.0 0.67 0.75 1.0\n Ge Ge23 1 0.67 1.0 0.75 1.0\n", "composition": "Ge6Mg18", "crystal_llm_rep": "12.0 12.0 4.3\n90 90 120\nMg\n0.55 0.82 0.25\nMg\n0.27 0.45 0.25\nMg\n0.18 0.73 0.25\nMg\n0.45 0.18 0.75\nMg\n0.73 0.55 0.75\nMg\n0.82 0.27 0.75\nMg\n0.22 0.15 0.25\nMg\n0.93 0.78 0.25\nMg\n0.85 0.07 0.25\nMg\n0.78 0.85 0.75\nMg\n0.07 0.22 0.75\nMg\n0.15 0.93 0.75\nMg\n0.89 0.49 0.25\nMg\n0.60 0.11 0.25\nMg\n0.51 0.40 0.25\nMg\n0.11 0.51 0.75\nMg\n0.40 0.89 0.75\nMg\n0.49 0.60 0.75\nGe\n0.67 0.67 0.25\nGe\n1.00 0.33 0.25\nGe\n0.33 0.00 0.25\nGe\n0.33 0.33 0.75\nGe\n0.00 0.67 0.75\nGe\n0.67 1.00 0.75", "composition_energy": 4.272, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10864", "zmatrix": "Zr\nZr 1 3.0\nZr 1 3.0 2 60\nCu 2 3.0 3 60 1 -71", "atoms_params": {}, "local_env": "Pm-3m\nCu (1a) [Zr@@]123[Zr@]45[Zr]673[Cu]389%10[Zr]%11%122[Zr@]21[Zr@@]14[Zr]453[Zr@]37[Zr]69%12[Zr@]5%11[Zr]821[Zr]%10435\nZr (3c) [Zr]1234[Zr]567[Cu@@]83[Zr]39%10[Cu@]%112[Zr@@]21[Zr@@]16[Cu@@]67[Zr]78%10[Zr]8453[Zr]39%11[Cu@@]21[Zr]6783", "cif_p1": "data_Zr3Cu\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr3Cu\n_chemical_formula_sum 'Zr3 Cu1'\n_cell_volume 80.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.5 0.5 1.0\n Zr Zr1 1 0.5 0.5 0.0 1.0\n Zr Zr2 1 0.5 0.0 0.5 1.0\n Cu Cu3 1 0.0 0.0 0.0 1.0\n", "composition": "CuZr3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZr\n0.00 0.50 0.50\nZr\n0.50 0.50 0.00\nZr\n0.50 0.00 0.50\nCu\n0.00 0.00 0.00", "composition_energy": 0.21200000000000002, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10867", "zmatrix": "Re\nRe 1 2.8\nRe 1 2.8 2 60\nW 2 2.8 1 60 3 109", "atoms_params": {}, "local_env": "I4/mmm\nW (1a) [Re@@]123[Re@@]45[Re@]61[Re]178[Re@@]94[Re]4%105[Re]5%113[Re@@]32[Re]261[Re]163[Re@]45[Re]896[W]7%10%1121\nRe (1b) [Re]1234[Re]567[W@]83[Re]39%10[W@]%112[Re@@]21[Re@@]16[W@]67[Re]78%10[Re]8453[Re]39%11[W@@]21[Re]6783\nRe (2d) [W]1234[Re]567[Re@@]82[Re]29%10[Re@]%111[Re@]13[W]3%126[Re]6452[W]28%10[Re@]73[Re]362[W@]9%11[Re@@]1%123", "cif_p1": "data_Re3W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 4.83\n_cell_angle_alpha 131.65\n_cell_angle_beta 131.65\n_cell_angle_gamma 70.78\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re3W\n_chemical_formula_sum 'Re3 W1'\n_cell_volume 61.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.75 0.25 0.5 1.0\n Re Re1 1 0.25 0.75 0.5 1.0\n Re Re2 1 0.5 0.5 0.0 1.0\n W W3 1 0.0 0.0 0.0 1.0\n", "composition": "Re3W", "crystal_llm_rep": "4.8 4.8 4.8\n131 131 70\nRe\n0.75 0.25 0.50\nRe\n0.25 0.75 0.50\nRe\n0.50 0.50 0.00\nW\n0.00 0.00 0.00", "composition_energy": 0.265, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10877", "zmatrix": "Tc\nTc 1 2.9\nN 1 2.2 2 131\nN 1 2.2 2 49 3 60", "atoms_params": {}, "local_env": "P6_3/mmc\nTc (2a) [N][Tc]([N])([N])([N])([N])[N]\nN (2c) [Tc]12[Tc]3[Tc@@]45[Tc@@]62[Tc@@]21[Tc@@]34[N@]562", "cif_p1": "data_TcN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.82\n_cell_length_b 2.82\n_cell_length_c 5.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TcN\n_chemical_formula_sum 'Tc2 N2'\n_cell_volume 39.31\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tc Tc0 1 0.0 0.0 0.5 1.0\n Tc Tc1 1 0.0 0.0 0.0 1.0\n N N2 1 0.67 0.33 0.75 1.0\n N N3 1 0.33 0.67 0.25 1.0\n", "composition": "N2Tc2", "crystal_llm_rep": "2.8 2.8 5.7\n90 90 119\nTc\n0.00 0.00 0.50\nTc\n0.00 0.00 0.00\nN\n0.67 0.33 0.75\nN\n0.33 0.67 0.25", "composition_energy": 0.234, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-10881", "zmatrix": "Np\nAs 1 3.0", "atoms_params": {}, "local_env": "Pm-3m\nAs (1a) [Np]12[Np@]34[As]5[Np@@]61[Np]145[As]4[Np]5789[Np]%102([As]35)[As]6[Np]235%10[As]1[Np]495([As]72)[As]83\nNp (1b) [Np]1[As]2[Np][As]1[Np@]13[As]4[Np]567[As]8[Np]2[As]5[Np@@]24[As]3[Np@]8([As]16)[As]72", "cif_p1": "data_NpAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NpAs\n_chemical_formula_sum 'Np1 As1'\n_cell_volume 42.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Np Np1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n", "composition": "AsNp", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nNp\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00", "composition_energy": 0.328, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10883", "zmatrix": "Na\nAs 1 3.1", "atoms_params": {}, "local_env": "P4/mmm\nNa (1a) [Na][Na].[Na][As].[Na][As].[Na][As].[As].[As].[As].[As].[As]\nAs (1d) [Na][Na].[Na][Na].[Na].[Na].[Na].[Na].[As].[As].[As].[As].[As]", "cif_p1": "data_NaAs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.03\n_cell_length_b 3.03\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAs\n_chemical_formula_sum 'Na1 As1'\n_cell_volume 41.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n", "composition": "AsNa", "crystal_llm_rep": "3.0 3.0 4.5\n90 90 90\nNa\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50", "composition_energy": 0.33899999999999997, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10884", "zmatrix": "Hf\nGa 1 5.0\nGa 2 2.9 1 73\nGa 2 2.6 1 24 3 -132\nGa 3 2.6 1 24 4 111\nCo 2 2.4 3 54 4 -48", "atoms_params": {}, "local_env": "P4/mmm\nHf (1a) [Ga][Hf]([Ga])([Ga])([Ga])([Ga])[Ga].[Ga].[Ga]\nCo (1b) [Ga][Ga][Co]12([Ga][Ga])([Ga][Ga]2)[Ga][Ga]1\nGa (4i) [Ga]1[Hf]2[Co]31([Ga]2)[Ga]1[Ga]3[Co]231[Ga][Hf]3[Ga]2", "cif_p1": "data_HfGa4Co\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 6.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGa4Co\n_chemical_formula_sum 'Hf1 Ga4 Co1'\n_cell_volume 107.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.0 0.71 1.0\n Ga Ga2 1 0.0 0.5 0.71 1.0\n Ga Ga3 1 0.5 0.0 0.29 1.0\n Ga Ga4 1 0.0 0.5 0.29 1.0\n Co Co5 1 0.0 0.0 0.5 1.0\n", "composition": "CoGa4Hf", "crystal_llm_rep": "4.1 4.1 6.4\n90 90 90\nHf\n0.00 0.00 0.00\nGa\n0.50 0.00 0.71\nGa\n0.00 0.50 0.71\nGa\n0.50 0.00 0.29\nGa\n0.00 0.50 0.29\nCo\n0.00 0.00 0.50", "composition_energy": 1.746, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10886", "zmatrix": "W\nN 1 2.2", "atoms_params": {}, "local_env": "P-6m2\nN (1a) [W]12[W]3[W@@]45[W@@]62[W@@]21[W@@]34[N@]562\nW (1d) [N][W]([N])([N])([N])([N])[N]", "cif_p1": "data_WN\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.88\n_cell_length_b 2.88\n_cell_length_c 2.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WN\n_chemical_formula_sum 'W1 N1'\n_cell_volume 20.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.33 0.67 0.5 1.0\n N N0 1 0.0 0.0 0.0 1.0\n", "composition": "NW", "crystal_llm_rep": "2.9 2.9 2.9\n90 90 120\nW\n0.33 0.67 0.50\nN\n0.00 0.00 0.00", "composition_energy": 0.136, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10907", "zmatrix": "V\nV 1 2.8\nSb 2 2.8 1 60\nSb 2 2.8 3 83 1 131", "atoms_params": {}, "local_env": "P6_3/mmc\nV (2a) [Sb]1[V]2[Sb][V]341([Sb]2)[Sb][V]([Sb]3)[Sb]4\nSb (2c) [V][V][Sb]1[V][V]1.[V][V]", "cif_p1": "data_VSb\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 5.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSb\n_chemical_formula_sum 'V2 Sb2'\n_cell_volume 82.99\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n V V1 1 0.0 0.0 0.5 1.0\n Sb Sb2 1 0.33 0.67 0.25 1.0\n Sb Sb3 1 0.67 0.33 0.75 1.0\n", "composition": "Sb2V2", "crystal_llm_rep": "4.1 4.1 5.6\n90 90 119\nV\n0.00 0.00 0.00\nV\n0.00 0.00 0.50\nSb\n0.33 0.67 0.25\nSb\n0.67 0.33 0.75", "composition_energy": 0.9299999999999999, "geometry_energy": 0.5}, {"mbid": "mb-log-gvrh-10911", "zmatrix": "Ti\nTi 1 5.5\nTi 2 3.8 1 46\nTi 1 3.8 2 46 3 180\nCd 1 3.3 4 54 2 48\nCd 1 3.2 4 54 2 -43\nCd 3 3.4 1 59 6 -89\nCd 3 3.1 1 56 7 -90\nO 5 2.7 2 77 4 -86\nO 1 2.1 7 36 6 59\nO 4 2.1 6 55 2 98\nO 8 2.3 5 42 3 132\nO 2 1.9 4 14 5 7\nO 1 1.9 5 52 12 59\nO 4 1.9 5 52 13 -139\nO 3 1.9 1 14 5 -7\nO 3 2.0 2 16 16 -162\nO 1 2.0 4 16 6 -56\nO 3 2.0 7 40 8 53\nO 1 2.0 8 40 14 -115", "atoms_params": {}, "local_env": "Pmc2_1\nO (2a) O1[Ti][Cd][Ti]1.[Cd]\nCd (2a) [O][Cd]([O])([O])[O].[O].[O].[O].[O]\nO (2b) O1[Ti][Cd][Ti]1.[Cd]\nCd (2b) [O][Cd]([O])([O])[O].[O].[O].[O].[O]\nO (4c) O1[Ti][Cd][Ti]1.[Cd]\nTi (4c) [O][Ti]([O])([O])([O])([O])[O]\nO (4c) [Ti]O[Ti].[Cd]", "cif_p1": "data_TiCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.4\n_cell_length_b 5.52\n_cell_length_c 7.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCdO3\n_chemical_formula_sum 'Ti4 Cd4 O12'\n_cell_volume 229.44\n_cell_formula_units_Z 4\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti12 1 0.76 0.67 0.25 1.0\n Ti Ti13 1 0.24 0.17 0.75 1.0\n Ti Ti14 1 0.24 0.17 0.25 1.0\n Ti Ti15 1 0.76 0.67 0.75 1.0\n Cd Cd16 1 0.26 0.69 0.5 1.0\n Cd Cd17 1 0.74 0.19 0.5 1.0\n Cd Cd18 1 0.75 0.12 0.0 1.0\n Cd Cd19 1 0.25 0.62 0.0 1.0\n O O0 1 0.05 0.84 0.8 1.0\n O O1 1 0.95 0.34 0.2 1.0\n O O2 1 0.95 0.34 0.8 1.0\n O O3 1 0.05 0.84 0.2 1.0\n O O4 1 0.44 0.44 0.7 1.0\n O O5 1 0.56 0.94 0.3 1.0\n O O6 1 0.56 0.94 0.7 1.0\n O O7 1 0.44 0.44 0.3 1.0\n O O8 1 0.16 0.11 0.5 1.0\n O O9 1 0.84 0.61 0.5 1.0\n O O10 1 0.34 0.17 0.0 1.0\n O O11 1 0.66 0.67 0.0 1.0\n", "composition": "Cd4O12Ti4", "crystal_llm_rep": "5.4 5.5 7.7\n90 90 90\nTi\n0.76 0.67 0.25\nTi\n0.24 0.17 0.75\nTi\n0.24 0.17 0.25\nTi\n0.76 0.67 0.75\nCd\n0.26 0.69 0.50\nCd\n0.74 0.19 0.50\nCd\n0.75 0.12 0.00\nCd\n0.25 0.62 0.00\nO\n0.05 0.84 0.80\nO\n0.95 0.34 0.20\nO\n0.95 0.34 0.80\nO\n0.05 0.84 0.20\nO\n0.44 0.44 0.70\nO\n0.56 0.94 0.30\nO\n0.56 0.94 0.70\nO\n0.44 0.44 0.30\nO\n0.16 0.11 0.50\nO\n0.84 0.61 0.50\nO\n0.34 0.17 0.00\nO\n0.66 0.67 0.00", "composition_energy": 1.7000000000000006, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10919", "zmatrix": "Gd\nGd 1 3.8\nO 2 2.4 1 105\nO 3 2.4 2 60 1 -99\nO 2 2.4 1 38 3 149\nO 1 2.4 2 38 3 31", "atoms_params": {}, "local_env": "P4/nmm\nO (2a) O1[Gd]2345O[Gd]6781O[Gd]5(O3)(O4)O[Gd]8(O2)(O6)O7\nO (2c) O1[Gd]234[Gd]561O[Gd]1786[Gd]4(O2)(O1)O[Gd](O3)(O5)(O7)O8\nGd (2c) [O][Gd]([O])([O])([O])([O])[O].[O].[O].[O]", "cif_p1": "data_GdO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.37\n_cell_length_b 3.37\n_cell_length_c 6.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GdO2\n_chemical_formula_sum 'Gd2 O4'\n_cell_volume 73.57\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Gd Gd4 1 0.75 0.75 0.73 1.0\n Gd Gd5 1 0.25 0.25 0.27 1.0\n O O0 1 0.75 0.25 0.0 1.0\n O O1 1 0.25 0.75 0.0 1.0\n O O2 1 0.25 0.25 0.64 1.0\n O O3 1 0.75 0.75 0.36 1.0\n", "composition": "Gd2O4", "crystal_llm_rep": "3.4 3.4 6.5\n90 90 90\nGd\n0.75 0.75 0.73\nGd\n0.25 0.25 0.27\nO\n0.75 0.25 0.00\nO\n0.25 0.75 0.00\nO\n0.25 0.25 0.64\nO\n0.75 0.75 0.36", "composition_energy": 0.258, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10920", "zmatrix": "Li\nLi 1 3.0\nPr 2 3.5 1 98\nP 2 2.6 1 55 3 37\nP 1 2.6 2 55 4 180", "atoms_params": {}, "local_env": "P-3m1\nPr (1a) [P][Pr]([P])([P])([P])([P])[P]\nLi (2d) [Li]P([Li])[Li].[Li][P].[P].[P]\nP (2d) [Li]P([Pr])([Pr])([Pr])[Li].[Li][Li]", "cif_p1": "data_Li2PrP2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 6.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 89.97\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Li2PrP2\n_chemical_formula_sum 'Li2 Pr1 P2'\n_cell_volume 104.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.67 0.62 1.0\n Li Li1 1 0.67 0.33 0.38 1.0\n Pr Pr2 1 0.0 0.0 0.0 1.0\n P P3 1 0.33 0.67 0.25 1.0\n P P4 1 0.67 0.33 0.75 1.0\n", "composition": "Li2P2Pr", "crystal_llm_rep": "4.2 4.2 6.9\n90 89 120\nLi\n0.33 0.67 0.62\nLi\n0.67 0.33 0.38\nPr\n0.00 0.00 0.00\nP\n0.33 0.67 0.25\nP\n0.67 0.33 0.75", "composition_energy": 0.6699999999999999, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10921", "zmatrix": "Al\nAl 1 2.8\nAl 1 2.8 2 60\nV 1 2.8 2 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [Al]1234[Al]567[Al]891[V]1%1045[Al]45%11[Al@@]%122[Al@]23[Al@@]37[Al@]76[Al@]8([Al@@]94%12)[Al]%10%117[Al]1523\nAl (3c) [Al]1234[V]567[Al@@]81[V@]19[Al]%10%117[Al]7%1245[Al]46%10[V@@]52[Al@]23[Al@@]81[V]172[Al@@]45[Al]9%11%121", "cif_p1": "data_Al3V\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al3V\n_chemical_formula_sum 'Al3 V1'\n_cell_volume 59.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.5 0.0 1.0\n Al Al1 1 0.5 0.0 0.5 1.0\n Al Al2 1 0.0 0.5 0.5 1.0\n V V3 1 0.0 0.0 0.0 1.0\n", "composition": "Al3V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.50 0.50 0.00\nAl\n0.50 0.00 0.50\nAl\n0.00 0.50 0.50\nV\n0.00 0.00 0.00", "composition_energy": 1.5310000000000001, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10922", "zmatrix": "Pb\nPb 1 6.7\nC 1 3.6 2 28\nC 3 3.4 2 59 1 0\nC 4 3.4 1 64 3 98\nC 3 3.4 2 64 4 -98\nS 3 1.6 2 50 6 -126\nS 5 1.6 1 50 3 69\nS 6 1.6 2 50 4 -69\nS 4 1.6 1 50 5 126\nN 5 1.2 8 179 4 95\nN 6 1.2 9 179 3 -95\nN 3 1.2 1 35 7 -178\nN 4 1.2 2 35 10 178", "atoms_params": {}, "local_env": "C2/c\nPb (2e) [N].[N].[N].[N].[S].[S].[S].[S].[Pb]\nN (4f) [C]#N\nS (4f) [C]#[S]\nC (4f) [S]C#N", "cif_p1": "data_PbC2(SN)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.01\n_cell_length_b 6.01\n_cell_length_c 8.35\n_cell_angle_alpha 90.08\n_cell_angle_beta 90.08\n_cell_angle_gamma 66.05\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbC2(SN)2\n_chemical_formula_sum 'Pb2 C4 S4 N4'\n_cell_volume 275.38\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb12 1 0.9 0.1 0.25 1.0\n Pb Pb13 1 0.1 0.9 0.75 1.0\n C C0 1 0.76 0.48 0.6 1.0\n C C1 1 0.24 0.52 0.4 1.0\n C C2 1 0.48 0.76 0.1 1.0\n C C3 1 0.52 0.24 0.9 1.0\n S S8 1 0.65 0.76 0.67 1.0\n S S9 1 0.76 0.65 0.17 1.0\n S S10 1 0.24 0.35 0.83 1.0\n S S11 1 0.35 0.24 0.33 1.0\n N N4 1 0.28 0.84 0.05 1.0\n N N5 1 0.72 0.16 0.95 1.0\n N N6 1 0.84 0.28 0.55 1.0\n N N7 1 0.16 0.72 0.45 1.0\n", "composition": "C4N4Pb2S4", "crystal_llm_rep": "6.0 6.0 8.4\n90 90 66\nPb\n0.90 0.10 0.25\nPb\n0.10 0.90 0.75\nC\n0.76 0.48 0.60\nC\n0.24 0.52 0.40\nC\n0.48 0.76 0.10\nC\n0.52 0.24 0.90\nS\n0.65 0.76 0.67\nS\n0.76 0.65 0.17\nS\n0.24 0.35 0.83\nS\n0.35 0.24 0.33\nN\n0.28 0.84 0.05\nN\n0.72 0.16 0.95\nN\n0.84 0.28 0.55\nN\n0.16 0.72 0.45", "composition_energy": 3.118, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10924", "zmatrix": "Eu\nAs 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", "atoms_params": {}, "local_env": "Pm-3m\nEu (1a) [O][Eu]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nAs (1b) [O][As]([O])[O].[O].[O].[O]\nO (3c) [As]O[As]", "cif_p1": "data_EuAsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural EuAsO3\n_chemical_formula_sum 'Eu1 As1 O3'\n_cell_volume 63.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Eu Eu0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsEuO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nEu\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", "composition_energy": 0.497, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10925", "zmatrix": "U\nU 1 3.8\nW 2 3.3 1 55\nW 1 3.3 2 55 3 180\nC 3 2.1 1 48 2 51\nC 4 2.1 2 48 1 -51\nC 1 2.5 5 72 3 116", "atoms_params": {}, "local_env": "C2/m\nC (1a) [U]1[U]2[W]3C41[W]2[U]3[U]4\nW (2i) [C][W]([C])([C])[C]\nC (2i) [U]1[C@]23[W][W@]43[U@]31[W@@]24[U]3\nU (2i) [W][C]1[W]2[U]3[W]4[C]5[U]671([C][U]25)[C][U]7[C]6[W]34", "cif_p1": "data_U2W2C3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.15\n_cell_length_b 5.56\n_cell_length_c 5.98\n_cell_angle_alpha 104.42\n_cell_angle_beta 105.28\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural U2W2C3\n_chemical_formula_sum 'U2 W2 C3'\n_cell_volume 97.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n U U0 1 0.6 0.33 0.2 1.0\n U U1 1 0.4 0.67 0.8 1.0\n W W2 1 0.85 0.13 0.69 1.0\n W W3 1 0.15 0.87 0.31 1.0\n C C4 1 0.25 0.26 0.5 1.0\n C C5 1 0.75 0.74 0.5 1.0\n C C6 1 0.0 0.0 0.0 1.0\n", "composition": "C3U2W2", "crystal_llm_rep": "3.1 5.6 6.0\n104 105 90\nU\n0.60 0.33 0.20\nU\n0.40 0.67 0.80\nW\n0.85 0.13 0.69\nW\n0.15 0.87 0.31\nC\n0.25 0.26 0.50\nC\n0.75 0.74 0.50\nC\n0.00 0.00 0.00", "composition_energy": 0.49299999999999994, "geometry_energy": 0.5714285714285714}, {"mbid": "mb-log-gvrh-10931", "zmatrix": "Si\nMo 1 2.5", "atoms_params": {}, "local_env": "P-6m2\nSi (1c) [Si]1[Mo]2345[Mo]671([Si]2)[Si]1285[Mo]59%103[Mo]3%1141[Mo]62([Mo]785([Si]9)[Si]%10)([Si]3)[Si]%11\nMo (1f) [Si]12[Mo@]34[Mo@@]51[Si]3[Mo]1362[Si]2[Mo@@]75[Si]1[Mo@@]27[Mo@@]12[Mo@@]4([Si]31)[Si]62", "cif_p1": "data_SiMo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.13\n_cell_length_b 3.13\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 120.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiMo\n_chemical_formula_sum 'Si1 Mo1'\n_cell_volume 29.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.33 0.67 0.25 1.0\n Mo Mo1 1 0.67 0.33 0.75 1.0\n", "composition": "MoSi", "crystal_llm_rep": "3.1 3.1 3.5\n90 90 119\nSi\n0.33 0.67 0.25\nMo\n0.67 0.33 0.75", "composition_energy": 0.19137864077669903, "geometry_energy": 0.0}, {"mbid": "mb-log-gvrh-10944", "zmatrix": "Y\nY 1 3.6\nB 2 2.7 1 131\nB 3 2.2 2 107 1 74\nB 1 2.7 2 49 4 -9\nB 5 2.2 4 74 3 -85\nC 3 1.6 4 48 2 -44\nC 3 1.6 4 48 7 180\nC 5 1.6 6 48 4 73\nC 6 1.6 5 48 9 -180", "atoms_params": {}, "local_env": "P4_2/mmc\nY (2e) [C]1[C]=BB=[C][C](B=B1)[Y]1[C]2[C]=BB=[C][C]1B=B2\nC (4k) [B][C]([C])[B]\nB (4m) [B]B([C])[C]", "cif_p1": "data_Y(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Y(BC)2\n_chemical_formula_sum 'Y2 B4 C4'\n_cell_volume 104.52\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.75 1.0\n Y Y1 1 0.0 0.0 0.25 1.0\n B B2 1 0.22 0.5 0.0 1.0\n B B3 1 0.78 0.5 0.0 1.0\n B B4 1 0.5 0.22 0.5 1.0\n B B5 1 0.5 0.78 0.5 1.0\n C C6 1 0.5 0.19 0.0 1.0\n C C7 1 0.5 0.81 0.0 1.0\n C C8 1 0.81 0.5 0.5 1.0\n C C9 1 0.19 0.5 0.5 1.0\n", "composition": "C4B4Y2", "crystal_llm_rep": "3.8 3.8 7.2\n90 90 90\nY\n0.00 0.00 0.75\nY\n0.00 0.00 0.25\nB\n0.22 0.50 0.00\nB\n0.78 0.50 0.00\nB\n0.50 0.22 0.50\nB\n0.50 0.78 0.50\nC\n0.50 0.19 0.00\nC\n0.50 0.81 0.00\nC\n0.81 0.50 0.50\nC\n0.19 0.50 0.50", "composition_energy": 1.2839999999999998, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10945", "zmatrix": "Ca\nCa 1 3.8\nB 1 4.0 2 62\nB 2 2.8 3 72 1 173\nB 3 2.1 1 42 2 -53\nB 4 2.1 2 107 3 65\nC 4 1.6 6 48 3 74\nC 5 1.6 3 48 6 74\nC 3 1.6 5 48 8 180\nC 6 1.6 4 48 7 -180", "atoms_params": {}, "local_env": "P4_2/mmc\nCa (2e) B1=[C][C]=BB=[C][C]=B1.[Ca][C]1B=B[C][C]=BB=[C]1\nC (4k) [C][C]1[B][B]1\nB (4m) [B]B([C])[C]", "cif_p1": "data_Ca(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 7.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca(BC)2\n_chemical_formula_sum 'Ca2 B4 C4'\n_cell_volume 109.41\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca8 1 0.0 0.0 0.75 1.0\n Ca Ca9 1 0.0 0.0 0.25 1.0\n B B0 1 0.5 0.78 0.5 1.0\n B B1 1 0.22 0.5 0.0 1.0\n B B2 1 0.5 0.22 0.5 1.0\n B B3 1 0.78 0.5 0.0 1.0\n C C4 1 0.5 0.82 0.0 1.0\n C C5 1 0.82 0.5 0.5 1.0\n C C6 1 0.18 0.5 0.5 1.0\n C C7 1 0.5 0.18 0.0 1.0\n", "composition": "C4B4Ca2", "crystal_llm_rep": "3.8 3.8 7.6\n90 90 90\nCa\n0.00 0.00 0.75\nCa\n0.00 0.00 0.25\nB\n0.50 0.78 0.50\nB\n0.22 0.50 0.00\nB\n0.50 0.22 0.50\nB\n0.78 0.50 0.00\nC\n0.50 0.82 0.00\nC\n0.82 0.50 0.50\nC\n0.18 0.50 0.50\nC\n0.50 0.18 0.00", "composition_energy": 1.6159999999999997, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10950", "zmatrix": "Dy\nDy 1 3.6\nB 1 4.0 2 63\nB 3 3.9 2 60 1 -154\nB 3 2.2 1 41 2 55\nB 4 2.2 2 41 5 133\nC 5 1.6 3 48 4 -73\nC 6 1.6 4 48 3 -73\nC 4 1.6 6 48 8 -180\nC 5 1.6 3 48 7 -180", "atoms_params": {}, "local_env": "P4_2/mmc\nDy (2e) B1=[C][C]2B=B[C]([C]=B1)[Dy]2.B1=[C][C]=BB=[C][C]=B1\nB (4k) [B]B([C])[C]\nC (4m) [B][C]([C])[B]", "cif_p1": "data_Dy(BC)2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 7.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Dy(BC)2\n_chemical_formula_sum 'Dy2 B4 C4'\n_cell_volume 103.8\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Dy Dy8 1 0.0 0.0 0.75 1.0\n Dy Dy9 1 0.0 0.0 0.25 1.0\n B B0 1 0.78 0.5 0.5 1.0\n B B1 1 0.5 0.78 0.0 1.0\n B B2 1 0.22 0.5 0.5 1.0\n B B3 1 0.5 0.22 0.0 1.0\n C C4 1 0.5 0.81 0.5 1.0\n C C5 1 0.81 0.5 0.0 1.0\n C C6 1 0.19 0.5 0.0 1.0\n C C7 1 0.5 0.19 0.5 1.0\n", "composition": "C4B4Dy2", "crystal_llm_rep": "3.8 3.8 7.2\n90 90 90\nDy\n0.00 0.00 0.75\nDy\n0.00 0.00 0.25\nB\n0.78 0.50 0.50\nB\n0.50 0.78 0.00\nB\n0.22 0.50 0.50\nB\n0.50 0.22 0.00\nC\n0.50 0.81 0.50\nC\n0.81 0.50 0.00\nC\n0.19 0.50 0.00\nC\n0.50 0.19 0.50", "composition_energy": 1.154, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10951", "zmatrix": "Sr\nSr 1 4.1\nU 2 3.7 1 72\nO 3 2.2 2 53 1 -118\nO 3 2.2 2 53 4 -125\nO 3 2.2 1 0 5 36\nO 2 2.4 1 50 6 180", "atoms_params": {}, "local_env": "I4/mmm\nU (1a) [O][U]([O])([O])([O])([O])[O]\nO (2c) O1[U]234[Sr][U]1([Sr]2)([Sr]3)[Sr]4\nSr (2e) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O]\nO (2e) [Sr]O[U]", "cif_p1": "data_Sr2UO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 7.17\n_cell_angle_alpha 107.94\n_cell_angle_beta 107.94\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2UO4\n_chemical_formula_sum 'Sr2 U1 O4'\n_cell_volume 126.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr4 1 0.35 0.35 0.7 1.0\n Sr Sr5 1 0.65 0.65 0.3 1.0\n U U6 1 0.0 0.0 0.0 1.0\n O O0 1 0.5 0.0 0.0 1.0\n O O1 1 0.0 0.5 0.0 1.0\n O O2 1 0.17 0.17 0.34 1.0\n O O3 1 0.83 0.83 0.66 1.0\n", "composition": "O4Sr2U", "crystal_llm_rep": "4.4 4.4 7.2\n107 107 89\nSr\n0.35 0.35 0.70\nSr\n0.65 0.65 0.30\nU\n0.00 0.00 0.00\nO\n0.50 0.00 0.00\nO\n0.00 0.50 0.00\nO\n0.17 0.17 0.34\nO\n0.83 0.83 0.66", "composition_energy": 0.7320000000000002, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10970", "zmatrix": "Sr\nIr 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 1 55 3 120", "atoms_params": {}, "local_env": "Pm-3m\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (3c) [Ir]O[Ir]", "cif_p1": "data_SrIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrIrO3\n_chemical_formula_sum 'Sr1 Ir1 O3'\n_cell_volume 63.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.5 0.0 1.0\n O O3 1 0.5 0.0 0.5 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrO3Sr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.50 0.00 0.50\nO\n0.00 0.50 0.50", "composition_energy": 0.488, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10972", "zmatrix": "Zn\nRe 1 3.7\nO 2 1.9 1 90\nO 2 2.0 1 26 3 -90\nO 2 2.0 4 78 3 -90\nO 2 1.9 4 90 5 -90", "atoms_params": {}, "local_env": "Cmmm\nZn (1a) [O][Zn]([O])([O])([O])([O])[O]\nRe (1c) [O][Re]([O])([O])([O])([O])[O]\nO (2h) [Zn]O[Re].[Zn]\nO (2i) [O][Re](=O)O[Re](=O)[O].[Zn]", "cif_p1": "data_ZnReO4\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 3.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 88.47\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnReO4\n_chemical_formula_sum 'Zn1 Re1 O4'\n_cell_volume 68.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 1 0.22 0.78 0.5 1.0\n O O3 1 0.31 0.31 0.0 1.0\n O O4 1 0.69 0.69 0.0 1.0\n O O5 1 0.78 0.22 0.5 1.0\n", "composition": "O4ReZn", "crystal_llm_rep": "4.7 4.7 3.1\n90 90 88\nZn\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.22 0.78 0.50\nO\n0.31 0.31 0.00\nO\n0.69 0.69 0.00\nO\n0.78 0.22 0.50", "composition_energy": 0.43, "geometry_energy": 0.8333333333333334}, {"mbid": "mb-log-gvrh-10973", "zmatrix": "Ca\nCa 1 3.8\nCa 1 3.8 2 60\nP 1 3.8 2 60 3 71\nP 1 2.7 2 45 3 -55", "atoms_params": {}, "local_env": "Pm-3m\nP (1a) [Ca]1[Ca][Ca][Ca]1.[Ca][Ca][Ca].[Ca][Ca].[P].[Ca].[Ca].[Ca]\nP (1b) [Ca]P1([Ca])([Ca])[Ca][Ca][Ca]1\nCa (3c) [P][Ca][P]", "cif_p1": "data_Ca3P2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca3P2\n_chemical_formula_sum 'Ca3 P2'\n_cell_volume 149.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.5 0.5 1.0\n Ca Ca1 1 0.5 0.0 0.5 1.0\n Ca Ca2 1 0.5 0.5 0.0 1.0\n P P3 1 0.0 0.0 0.0 1.0\n P P4 1 0.5 0.5 0.5 1.0\n", "composition": "Ca3P2", "crystal_llm_rep": "5.3 5.3 5.3\n90 90 90\nCa\n0.00 0.50 0.50\nCa\n0.50 0.00 0.50\nCa\n0.50 0.50 0.00\nP\n0.00 0.00 0.00\nP\n0.50 0.50 0.50", "composition_energy": 1.3239999999999998, "geometry_energy": 0.8}, {"mbid": "mb-log-gvrh-10976", "zmatrix": "Mg\nMg 1 5.3\nMg 1 3.1 2 30\nMg 3 3.0 1 60 2 -68\nMg 2 3.1 4 92 3 132\nMg 3 3.0 2 60 4 56\nCd 4 2.9 2 46 6 -92\nCo 4 2.9 1 59 7 -2", "atoms_params": {}, "local_env": "Amm2\nCo (1a) [Mg]1[Mg][Cd]21[Mg][Cd]1([Mg]2)[Mg][Mg]1.[Mg][Mg][Co][Mg][Mg]\nMg (1a) [Mg]1[Mg][Mg][Mg]1.[Mg][Co]1[Mg][Mg]1.[Mg][Co]([Mg])[Mg].[Mg]\nCd (1b) [Mg]1[Mg][Cd]23([Mg]1)([Mg][Mg][Mg]2)[Mg][Mg]3.[Mg].[Mg].[Co].[Co]\nMg (1b) [Mg][Mg][Mg][Cd]([Mg][Mg][Mg][Mg][Mg][Cd]([Mg])[Mg])[Mg]\nMg (2d) [Mg]1[Mg][Mg][Co]2([Mg][Mg]1)[Mg][Mg][Mg]2.[Cd]1[Mg][Cd][Co]1\nMg (2e) [Mg]1[Mg][Co][Cd]2([Co][Mg]1)[Mg][Mg]2.[Mg]1[Mg][Mg][Mg]1.[Cd]", "cif_p1": "data_Mg6CdCo\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 6.11\n_cell_length_b 6.11\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 119.48\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mg6CdCo\n_chemical_formula_sum 'Mg6 Cd1 Co1'\n_cell_volume 159.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.17 0.83 0.25 1.0\n Mg Mg1 1 0.67 0.33 0.25 1.0\n Mg Mg2 1 0.67 0.83 0.25 1.0\n Mg Mg3 1 0.33 0.64 0.75 1.0\n Mg Mg4 1 0.86 0.17 0.75 1.0\n Mg Mg5 1 0.83 0.67 0.75 1.0\n Cd Cd6 1 0.33 0.17 0.75 1.0\n Co Co7 1 0.15 0.35 0.25 1.0\n", "composition": "CdCoMg6", "crystal_llm_rep": "6.1 6.1 4.9\n90 90 119\nMg\n0.17 0.83 0.25\nMg\n0.67 0.33 0.25\nMg\n0.67 0.83 0.25\nMg\n0.33 0.64 0.75\nMg\n0.86 0.17 0.75\nMg\n0.83 0.67 0.75\nCd\n0.33 0.17 0.75\nCo\n0.15 0.35 0.25", "composition_energy": 0.908, "geometry_energy": 1.0}, {"mbid": "mb-log-gvrh-10978", "zmatrix": "Ba\nBa 1 5.1\nC 1 3.0 2 45\nC 1 3.0 3 84 2 -83\nC 2 3.0 3 82 1 -85\nC 2 3.0 1 45 5 90", "atoms_params": {}, "local_env": "C2/c\nBa (2e) [C][Ba][C].[C]#[C].[C]#[C].[C].[C]\nC (4f) [C]#[C]", "cif_p1": "data_BaC2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 8.34\n_cell_angle_alpha 72.96\n_cell_angle_beta 72.96\n_cell_angle_gamma 63.89\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaC2\n_chemical_formula_sum 'Ba2 C4'\n_cell_volume 143.23\n_cell_formula_units_Z 2\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba4 1 0.81 0.19 0.25 1.0\n Ba Ba5 1 0.19 0.81 0.75 1.0\n C C0 1 0.11 0.41 0.45 1.0\n C C1 1 0.59 0.89 0.05 1.0\n C C2 1 0.41 0.11 0.95 1.0\n C C3 1 0.89 0.59 0.55 1.0\n", "composition": "C4Ba2", "crystal_llm_rep": "4.5 4.5 8.3\n72 72 63\nBa\n0.81 0.19 0.25\nBa\n0.19 0.81 0.75\nC\n0.11 0.41 0.45\nC\n0.59 0.89 0.05\nC\n0.41 0.11 0.95\nC\n0.89 0.59 0.55", "composition_energy": 1.148, "geometry_energy": 0.6666666666666666}, {"mbid": "mb-log-gvrh-10980", "zmatrix": "Cr\nCr 1 2.5\nCr 1 2.5 2 60\nNi 1 2.5 2 60 3 -71", "atoms_params": {}, "local_env": "Pm-3m\nNi (1a) [Cr@@]123[Cr@]45[Cr@]63[Cr]378[Cr@@]92[Cr@]21[Cr@@]14[Cr]4%105[Cr]567[Ni]6784[Cr]421[Cr]396[Cr]%10574\nCr (3c) [Cr@]123[Ni@@]45[Cr@]63[Cr]378[Cr@@]92[Ni@@]21[Cr@@]15[Cr]5%104[Ni]467[Cr]6785[Cr]521[Ni]396[Cr]%10475", "cif_p1": "data_Cr3Ni\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr3Ni\n_chemical_formula_sum 'Cr3 Ni1'\n_cell_volume 45.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.5 0.5 1.0\n Cr Cr1 1 0.5 0.5 0.0 1.0\n Cr Cr2 1 0.5 0.0 0.5 1.0\n Ni Ni3 1 0.0 0.0 0.0 1.0\n", "composition": "Cr3Ni", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCr\n0.00 0.50 0.50\nCr\n0.50 0.50 0.00\nCr\n0.50 0.00 0.50\nNi\n0.00 0.00 0.00", "composition_energy": 0.06, "geometry_energy": 0.0}] \ No newline at end of file diff --git a/notebooks/processed_data/perovskites-test-filtered_processed.json b/notebooks/processed_data/perovskites-test-filtered_processed.json new file mode 100644 index 0000000..984fed0 --- /dev/null +++ b/notebooks/processed_data/perovskites-test-filtered_processed.json @@ -0,0 +1 @@ +[{"mbid": "mb-perovskites-00006", "zmatrix": "Li\nY 1 3.3\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) [Li]F.[Li]\nN (1c) [Li][N][Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[F].[F]", "cif_p1": "data_LiYNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYNOF\n_chemical_formula_sum 'Li1 Y1 N1 O1 F1'\n_cell_volume 54.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Y Y0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNOY", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.51 0.50 0.50\nY\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.276, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00011", "zmatrix": "Hf\nCo 1 3.6\nN 1 2.1 2 55\nO 1 2.1 3 90 2 46\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Co]\nN (1b) [Hf][N][Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_HfCoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCoNO2\n_chemical_formula_sum 'Hf1 Co1 N1 O2'\n_cell_volume 69.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Co Co0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoHfNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.51 0.50 0.50\nCo\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00021", "zmatrix": "V\nGa 1 2.9\nN 2 2.0 1 44\nN 2 2.0 1 44 3 175\nO 2 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nV (1a) [N][V]([N])([N])[N]\nO (1b) [N][Ga]([N])[N].[O][Ga].[N]\nGa (1b) [N][Ga]([O])[N].[N].[N].[O]\nN (2c) [O][Ga][N]([Ga][O])([V])[V]", "cif_p1": "data_VGaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VGaN2O\n_chemical_formula_sum 'V1 Ga1 N2 O1'\n_cell_volume 60.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.26 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "GaN2OV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.26 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.629, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00034", "zmatrix": "Zr\nV 1 3.0\nN 2 2.1 1 45\nO 2 2.1 1 45 3 169\nO 1 1.9 4 104 3 105", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N][V]([O])([O])[N]\nN (1b) [O][Zr][N]([Zr][O])([V])[V]\nO (1c) [V]O[V].O=[Zr].O=[Zr]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]([O])([O])([N])[N]", "cif_p1": "data_ZrVNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrVNO2\n_chemical_formula_sum 'Zr1 V1 N1 O2'\n_cell_volume 70.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.5 0.5 0.5 1.0\n V V0 1 0.3 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "NO2VZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.50 0.50 0.50\nV\n0.30 0.00 0.00\nN\n0.36 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.274, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00038", "zmatrix": "Bi\nBi 1 3.5\nN 2 2.2 1 44\nN 2 2.2 1 44 3 160\nO 2 2.3 4 76 3 -76", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N].[O].[O].[O].[O]\nO (1b) [N][Bi]([N])[N].[O][Bi].[N]\nBi (1b) [N][Bi]([O])[N].[N].[N].[O]\nN (2c) [O][Bi][N]([Bi][O])([Bi])[Bi]", "cif_p1": "data_Bi2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2N2O\n_chemical_formula_sum 'Bi2 N2 O1'\n_cell_volume 82.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.2 0.0 0.0 1.0\n Bi Bi1 1 0.6 0.5 0.5 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "Bi2N2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBi\n0.20 0.00 0.00\nBi\n0.60 0.50 0.50\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 1.234, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00061", "zmatrix": "Co\nPd 1 2.9\nN 1 1.9 2 46\nN 1 1.9 2 46 3 153\nO 1 1.8 3 98 4 -98", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Co]O[Co]\nCo (1b) [N][Co]([O])([O])([N])([N])[N]\nN (2c) [O][Co][N]([Co][O])([Pd])[Pd]", "cif_p1": "data_CoPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPdN2O\n_chemical_formula_sum 'Co1 Pd1 N2 O1'\n_cell_volume 53.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.48 0.5 0.5 1.0\n Pd Pd0 1 0.14 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "CoN2OPd", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCo\n0.48 0.50 0.50\nPd\n0.14 0.00 0.00\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.26, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00062", "zmatrix": "Rb\nW 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [W][N][W]\nO (1c) [W]O[W]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_RbWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbWNO2\n_chemical_formula_sum 'Rb1 W1 N1 O2'\n_cell_volume 67.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RbW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29600000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00070", "zmatrix": "K\nTa 1 3.9\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ta]\nF (1b) F[K].[K]\nN (1c) [K][N][K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[F].[F]", "cif_p1": "data_KTaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTaNOF\n_chemical_formula_sum 'K1 Ta1 N1 O1 F1'\n_cell_volume 90.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Ta Ta0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKNOTa", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.51 0.50 0.50\nTa\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.295, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00071", "zmatrix": "Ta\nNi 1 3.0\nO 2 2.0 1 46\nO 2 2.0 3 97 1 -114\nF 2 2.0 1 55 4 58", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta](F)(F)[O].[O].[O].[O].[O]\nF (1b) [O][Ni]1[Ta][Ni]([Ta]1)([O])F\nO (1c) [O][Ni@]12O[Ni@]([Ta]1)([Ta]2)[O]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]\nO (1d) [O][Ni](O[Ni](F)F)[O]", "cif_p1": "data_TaNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaNiO2F\n_chemical_formula_sum 'Ta1 Ni1 O2 F1'\n_cell_volume 59.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.86 0.0 0.0 1.0\n Ni Ni1 1 0.57 0.5 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "FNiO2Ta", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTa\n0.86 0.00 0.00\nNi\n0.57 0.50 0.50\nO\n0.63 0.50 0.00\nO\n0.06 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.266, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00072", "zmatrix": "Sr\nFe 1 3.7\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Fe]\nSr (1b) [N][Sr][N].[N].[N].[N].[N]\nN (1b) [Sr][N][Sr]\nN (2c) [Sr][N][Sr]", "cif_p1": "data_SrFeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrFeN3\n_chemical_formula_sum 'Sr1 Fe1 N3'\n_cell_volume 79.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "FeN3Sr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.455, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00075", "zmatrix": "K\nRu 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRuO2F\n_chemical_formula_sum 'K1 Ru1 O2 F1'\n_cell_volume 95.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2Ru", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.261, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00085", "zmatrix": "Li\nB 1 3.0\nN 2 1.7 1 48\nN 2 1.7 1 48 3 137\nO 2 1.4 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li][N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [B][O]\nB (1b) [N][B]([O])([N])[N].[N]\nN (2c) [Li][N]([B])([B])[Li].[O].[O]", "cif_p1": "data_LiBN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 3.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBN2O\n_chemical_formula_sum 'Li1 B1 N2 O1'\n_cell_volume 38.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.02 0.0 0.0 1.0\n B B1 1 0.57 0.5 0.5 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "BLiN2O", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nLi\n0.02 0.00 0.00\nB\n0.57 0.50 0.50\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.403, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00089", "zmatrix": "V\nTe 1 3.2\nO 1 2.0 2 45\nO 1 2.0 2 45 3 154\nO 1 2.1 4 79 3 -79", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [O][Te][O].[O].[O].[O].[O].[O].[O]\nV (1b) [O][V]([O])([O])([O])([O])[O]\nO (1b) [V]O[V]([O])([O])([O])[O]\nO (2c) [O][V@]12O[V@]([Te]1)([Te]2)[O]", "cif_p1": "data_VTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VTeO3\n_chemical_formula_sum 'V1 Te1 O3'\n_cell_volume 64.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.57 0.5 0.5 1.0\n Te Te0 1 0.19 0.0 0.0 1.0\n O O2 1 0.48 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "O3TeV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.57 0.50 0.50\nTe\n0.19 0.00 0.00\nO\n0.48 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.5940000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00090", "zmatrix": "La\nRu 1 4.1\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[La].[La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [O][La](F)(F)([O])([O])[O]", "cif_p1": "data_LaRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaRuO2F\n_chemical_formula_sum 'La1 Ru1 O2 F1'\n_cell_volume 101.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaO2Ru", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.243, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00094", "zmatrix": "Sn\nPb 1 3.4\nN 2 2.3 1 43\nN 2 2.3 1 43 3 178\nO 2 2.3 4 73 3 -74", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N][Sn]([N])([N])[N]\nO (1b) [N][Pb]([N])([N])[N].[O][Pb]\nPb (1b) [N][Pb]([O])([N])[N].[N].[O]\nN (2c) [O][Pb][N]([Pb][O])([Sn])[Sn]", "cif_p1": "data_SnPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPbN2O\n_chemical_formula_sum 'Sn1 Pb1 N2 O1'\n_cell_volume 84.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.21 0.0 0.0 1.0\n Pb Pb1 1 0.53 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OPbSn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSn\n0.21 0.00 0.00\nPb\n0.53 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.428, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00095", "zmatrix": "Na\nSi 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 1 2.0 3 45 4 55", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N][Si]([N])([N])[N]\nO (1b) [Na]O[Na].[N].[N].[N].[N]\nNa (1b) [O][Na].[O]\nN (2c) [Si][N][Si].[O].[O]", "cif_p1": "data_NaSiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSiN2O\n_chemical_formula_sum 'Na1 Si1 N2 O1'\n_cell_volume 59.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.99 0.5 0.5 1.0\n Si Si0 1 0.48 0.0 0.0 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n O O4 1 0.49 0.5 0.5 1.0\n", "composition": "N2NaOSi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.99 0.50 0.50\nSi\n0.48 0.00 0.00\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nO\n0.49 0.50 0.50", "composition_energy": 0.36337864077669907, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00103", "zmatrix": "Nb\nRe 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nNb (1a) [N][Nb]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_NbReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbReN3\n_chemical_formula_sum 'Nb1 Re1 N3'\n_cell_volume 57.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NbRe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNb\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.332, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00109", "zmatrix": "Na\nCa 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ca]\nO (1b) [Na]O[Na]\nNa (1b) [O][Na].[N].[N].[N].[N].[O]\nN (2c) [Na][N][Na]", "cif_p1": "data_NaCaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCaN2O\n_chemical_formula_sum 'Na1 Ca1 N2 O1'\n_cell_volume 73.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Ca Ca0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN2NaO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.51 0.50 0.50\nCa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.466, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00110", "zmatrix": "Be\nSi 1 3.1\nN 2 1.8 1 55\nO 2 1.8 1 55 3 120\nF 2 1.8 4 90 1 -45", "atoms_params": {}, "local_env": "Pmmm\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1d) F[Si].[Si]\nN (1f) [Si][N][Si]\nO (1g) [Si]O[Si]\nSi (1h) [N][Si](F)(F)([O])([O])[N]", "cif_p1": "data_BeSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSiNOF\n_chemical_formula_sum 'Be1 Si1 N1 O1 F1'\n_cell_volume 45.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFNOSi", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.39937864077669905, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00125", "zmatrix": "Sn\nGe 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sn]\nO (1b) [Ge]O[Ge]\nGe (1b) [N][Ge]([O])([N])[N].[N].[O]\nN (2c) [Ge][N][Ge]", "cif_p1": "data_SnGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnGeN2O\n_chemical_formula_sum 'Sn1 Ge1 N2 O1'\n_cell_volume 57.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN2OSn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSn\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.144, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00132", "zmatrix": "Y\nSb 1 3.8\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nN 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sb]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_YSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSbN3\n_chemical_formula_sum 'Y1 Sb1 N3'\n_cell_volume 85.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3SbY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.728, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00134", "zmatrix": "Ge\nRh 1 3.6\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Rh].[Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [O][Rh](F)(F)([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_GeRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeRhO2F\n_chemical_formula_sum 'Ge1 Rh1 O2 F1'\n_cell_volume 68.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeO2Rh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nGe\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6020000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00146", "zmatrix": "Fe\nSn 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sn]\nO (1b) [Fe]O[Fe]\nFe (1b) [N][Fe]([O])([O])([N])([N])[N]\nN (2c) [Fe][N][Fe]", "cif_p1": "data_FeSnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSnN2O\n_chemical_formula_sum 'Fe1 Sn1 N2 O1'\n_cell_volume 55.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeN2OSn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.778, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00153", "zmatrix": "Sn\nPd 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Pd].[Pd]\nO (1c) [Pd]O[Pd]\nPd (1d) [O][Pd](F)(F)([O])([O])[O]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_SnPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPdO2F\n_chemical_formula_sum 'Sn1 Pd1 O2 F1'\n_cell_volume 72.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PdSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSn\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7850000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00156", "zmatrix": "La\nW 1 3.4\nO 2 2.3 1 45\nO 2 2.3 1 45 3 163\nO 1 2.1 3 110 4 -109", "atoms_params": {}, "local_env": "P4mm\nW (1a) [O][W]([O])([O])[O]\nO (1b) [La]O[La]([O])([O])([O])[O]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [O][La@]12[W]3[La@@]2([W]1O3)[O]", "cif_p1": "data_LaWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaWO3\n_chemical_formula_sum 'La1 W1 O3'\n_cell_volume 91.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.52 0.5 0.5 1.0\n W W0 1 0.27 0.0 0.0 1.0\n O O2 1 0.34 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "LaO3W", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.52 0.50 0.50\nW\n0.27 0.00 0.00\nO\n0.34 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.264, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00159", "zmatrix": "Ca\nCa 1 3.8\nN 1 2.3 2 42\nN 1 2.3 2 42 3 161\nN 2 2.1 4 56 3 -61", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N]\nCa (1b) [N][Ca][N].[N].[N].[N].[N]\nN (1b) [N][Ca][N][Ca].[N].[N].[N]\nN (2c) [N][Ca][N]([Ca][N])([Ca])[Ca]", "cif_p1": "data_Ca2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2N3\n_chemical_formula_sum 'Ca2 N3'\n_cell_volume 82.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.16 0.0 0.0 1.0\n Ca Ca1 1 0.68 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n N N4 1 0.19 0.5 0.5 1.0\n", "composition": "Ca2N3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.16 0.00 0.00\nCa\n0.68 0.50 0.50\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nN\n0.19 0.50 0.50", "composition_energy": 0.6829999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00164", "zmatrix": "Cu\nRh 1 2.9\nS 1 3.1 2 72\nO 1 2.0 2 45 3 -113\nO 1 1.9 3 41 4 92", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O][Rh]([S])([S])[O]\nS (1b) O1[Cu]23S4561[Rh]2[Cu]6([Rh]34)O5\nO (1c) O1[Cu]2[Rh][Cu]1[Rh]2\nCu (1d) [O][Cu]1([O])([O])SOS1\nO (1d) [S][Cu]SO[Cu]", "cif_p1": "data_CuRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuRhSO2\n_chemical_formula_sum 'Cu1 Rh1 S1 O2'\n_cell_volume 67.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.67 0.5 0.5 1.0\n Rh Rh0 1 0.8 0.0 0.0 1.0\n S S2 1 0.09 0.0 0.5 1.0\n O O3 1 0.69 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "CuO2RhS", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCu\n0.67 0.50 0.50\nRh\n0.80 0.00 0.00\nS\n0.09 0.00 0.50\nO\n0.69 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.452, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00166", "zmatrix": "Hf\nMn 1 3.4\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nF 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_HfMnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMnNOF\n_chemical_formula_sum 'Hf1 Mn1 N1 O1 F1'\n_cell_volume 57.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfMnNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.264, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00167", "zmatrix": "Zn\nIr 1 3.4\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]\nN (1b) [Ir][N][Ir]\nO (1c) [Ir]O[Ir]\nO (1d) [Ir]O[Ir]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_ZnIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnIrNO2\n_chemical_formula_sum 'Zn1 Ir1 N1 O2'\n_cell_volume 59.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrNO2Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.386, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00169", "zmatrix": "Co\nSb 1 2.9\nN 1 2.0 2 45\nN 1 2.0 2 45 3 173\nO 2 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N][Co]([N])([N])[N]\nO (1b) [N][Sb]([N])[N].[O][Sb].[N]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nN (2c) [O][Sb][N]([Sb][O])([Co])[Co]", "cif_p1": "data_CoSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSbN2O\n_chemical_formula_sum 'Co1 Sb1 N2 O1'\n_cell_volume 65.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.32 0.0 0.0 1.0\n Sb Sb1 1 0.49 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "CoN2OSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCo\n0.32 0.00 0.00\nSb\n0.49 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.661, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00170", "zmatrix": "Ti\nAg 1 3.5\nO 1 2.0 2 51\nO 1 1.8 3 96 2 134\nF 1 2.0 2 51 3 -129", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) [O][Ti]1[Ag][Ti]([Ag]1)([O])F\nO (1c) O1[Ti]2[Ag][Ti]1[Ag]2\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAgO2F\n_chemical_formula_sum 'Ti1 Ag1 O2 F1'\n_cell_volume 61.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.54 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "AgFO2Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.54 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.48 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.22299999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00182", "zmatrix": "Nb\nPd 1 3.7\nN 1 2.1 2 50\nO 1 2.2 3 82 2 -47\nF 1 2.1 2 51 4 116", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) [O][Nb]F.[O][Nb].[Pd].[Pd]\nN (1c) [O][Nb][N][Nb][O].[Pd].[Pd]\nNb (1d) [N][Nb](F)(F)([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbPdNOF\n_chemical_formula_sum 'Nb1 Pd1 N1 O1 F1'\n_cell_volume 70.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.54 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.47 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "FNNbOPd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.54 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.47 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.286, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00183", "zmatrix": "Ni\nAu 1 3.0\nN 1 2.0 2 44\nO 1 2.0 2 47 3 157\nO 1 2.0 3 78 4 84", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N][Au]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ni][N]([Ni][O])([Au])[Au]\nO (1c) [O][Ni@]12O[Ni@]([Au]1)([Au]2)[O]\nNi (1d) [N][Ni]([O])([O])([O])([O])[N]\nO (1d) [Ni]O[Ni]([N])[N]", "cif_p1": "data_NiAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAuNO2\n_chemical_formula_sum 'Ni1 Au1 N1 O2'\n_cell_volume 59.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.54 0.5 0.5 1.0\n Au Au0 1 0.22 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AuNNiO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.54 0.50 0.50\nAu\n0.22 0.00 0.00\nN\n0.43 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.243, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00196", "zmatrix": "Nb\nCd 1 3.3\nO 1 2.2 2 44\nO 1 2.2 2 44 3 165\nO 2 2.2 3 66 4 68", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [O][Nb]([O])([O])[O]\nO (1b) [Cd]O[Cd]([O])([O])([O])[O]\nCd (1b) [O][Cd]([O])([O])([O])([O])[O]\nO (2c) [Nb]O[Nb].[O][Cd].[O][Cd]", "cif_p1": "data_NbCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCdO3\n_chemical_formula_sum 'Nb1 Cd1 O3'\n_cell_volume 73.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.25 0.0 0.0 1.0\n Cd Cd1 1 0.59 0.5 0.5 1.0\n O O2 1 0.36 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "CdNbO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.25 0.00 0.00\nCd\n0.59 0.50 0.50\nO\n0.36 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.467, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00209", "zmatrix": "Sb\nOs 1 3.6\nS 2 2.2 1 46\nO 2 2.2 1 44 3 155\nO 2 2.0 3 102 4 -105", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [S][Sb][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Os]S([Os][O])([Sb])[Sb]\nO (1c) [O][Os]O[Os][O].[Sb].[Sb]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_SbOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbOsSO2\n_chemical_formula_sum 'Sb1 Os1 S1 O2'\n_cell_volume 81.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.12 0.0 0.0 1.0\n Os Os1 1 0.54 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "O2OsSSb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSb\n0.12 0.00 0.00\nOs\n0.54 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.41 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.8800000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00217", "zmatrix": "Ga\nSn 1 3.9\nS 2 2.5 1 39\nO 2 2.2 1 54 3 150\nO 2 2.5 3 63 1 65", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [S][Ga][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Sn]S([Sn][O])([Ga])[Ga]\nO (1c) [Sn]O[Sn]\nSn (1d) [O][Sn]([S])([O])[O].[O].[S]\nO (1d) [Sn]O[Sn]([S])[S]", "cif_p1": "data_GaSnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSnSO2\n_chemical_formula_sum 'Ga1 Sn1 S1 O2'\n_cell_volume 84.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.04 0.0 0.0 1.0\n Sn Sn1 1 0.56 0.5 0.5 1.0\n S S2 1 0.31 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaO2SSn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nGa\n0.04 0.00 0.00\nSn\n0.56 0.50 0.50\nS\n0.31 0.00 0.50\nO\n0.55 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.3760000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00220", "zmatrix": "Tl\nMo 1 3.6\nS 2 2.3 1 64\nO 2 2.2 1 53 3 -110\nO 2 1.8 4 92 1 51", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Tl]\nS (1b) [O][Mo]S[Mo][O].[Tl].[Tl]\nO (1c) [Mo]O[Mo].[Tl].[Tl]\nO (1d) O=[Mo]\nMo (1d) [O][Mo]([S])([S])([O])[O]", "cif_p1": "data_TlMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlMoSO2\n_chemical_formula_sum 'Tl1 Mo1 S1 O2'\n_cell_volume 86.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.97 0.0 0.0 1.0\n Mo Mo1 1 0.58 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "MoO2STl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.97 0.00 0.00\nMo\n0.58 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.1300000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00221", "zmatrix": "B\nPb 1 3.5\nO 1 2.0 2 47\nO 1 1.3 3 104 2 131\nF 1 2.0 2 47 4 -70", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) [B].[B].[F].[Pb].[Pb]\nO (1c) [B].[B].[O].[O].[O].[Pb].[Pb]\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_BPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPbO2F\n_chemical_formula_sum 'B1 Pb1 O2 F1'\n_cell_volume 57.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.59 0.5 0.5 1.0\n Pb Pb0 1 0.02 0.0 0.0 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "BFO2Pb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nB\n0.59 0.50 0.50\nPb\n0.02 0.00 0.00\nO\n0.47 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 1.0130000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00222", "zmatrix": "Mn\nRe 1 3.4\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Mn]\nN (1b) [Re][N][Re]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_MnReNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnReNO2\n_chemical_formula_sum 'Mn1 Re1 N1 O2'\n_cell_volume 58.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnNO2Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.268, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00231", "zmatrix": "Sc\nPd 1 3.7\nN 2 2.1 1 72\nN 2 2.1 3 84 1 73\nN 2 1.9 1 50 3 135", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([N])([N])([N])([N])[N].[N].[N]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (1b) [Pd][N][Pd]([N])([N])([N])[N]\nN (2c) [Pd]1[N@@]2[Sc]3[N@]41[Sc]2[N@]3[Pd]4", "cif_p1": "data_ScPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScPdN3\n_chemical_formula_sum 'Sc1 Pd1 N3'\n_cell_volume 62.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.99 0.0 0.0 1.0\n Pd Pd1 1 0.4 0.5 0.5 1.0\n N N2 1 0.23 0.0 0.5 1.0\n N N3 1 0.23 0.5 0.0 1.0\n N N4 1 0.88 0.5 0.5 1.0\n", "composition": "N3PdSc", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.99 0.00 0.00\nPd\n0.40 0.50 0.50\nN\n0.23 0.00 0.50\nN\n0.23 0.50 0.00\nN\n0.88 0.50 0.50", "composition_energy": 0.274, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00234", "zmatrix": "Ca\nV 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nV (1b) [N][V]([N])([N])([N])([N])[N]\nN (3c) [V][N][V]", "cif_p1": "data_CaVN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaVN3\n_chemical_formula_sum 'Ca1 V1 N3'\n_cell_volume 59.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN3V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCa\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.461, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00235", "zmatrix": "Si\nTe 1 3.5\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Si]\nN (1b) [Te][N][Te]\nO (1c) [Te]O[Te]\nTe (1d) [O][Te][O].[N].[N].[O].[O]\nO (1d) [Te]O[Te]", "cif_p1": "data_SiTeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiTeNO2\n_chemical_formula_sum 'Si1 Te1 N1 O2'\n_cell_volume 67.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2SiTe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSi\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7223786407766992, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00236", "zmatrix": "Bi\nPt 1 3.3\nO 2 2.2 1 44\nO 2 2.2 1 44 3 171\nO 1 2.3 4 72 3 -73", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [O][Pt]([O])([O])[O]\nO (1b) [Bi]O[Bi]([O])[O].[O].[O]\nBi (1b) [O][Bi]([O])[O].[O].[O].[O]\nO (2c) [Pt]O[Pt].[O][Bi].[O][Bi]", "cif_p1": "data_BiPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiPtO3\n_chemical_formula_sum 'Bi1 Pt1 O3'\n_cell_volume 81.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.54 0.5 0.5 1.0\n Pt Pt0 1 0.27 0.0 0.0 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "BiO3Pt", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBi\n0.54 0.50 0.50\nPt\n0.27 0.00 0.00\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.778, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00237", "zmatrix": "Ba\nIr 1 3.9\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nN 1 2.2 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [N][Ba][N].[N].[N].[N].[N]\nIr (1b) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ir]\nN (3d) [Ba][N][Ba]", "cif_p1": "data_BaIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaIrN3\n_chemical_formula_sum 'Ba1 Ir1 N3'\n_cell_volume 88.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaIrN3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.50 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6439999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00241", "zmatrix": "Fe\nAs 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nFe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Fe]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_FeAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAsN3\n_chemical_formula_sum 'Fe1 As1 N3'\n_cell_volume 53.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsFeN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.529, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00250", "zmatrix": "Ba\nSr 1 4.4\nS 1 2.5 2 55\nO 1 2.5 3 90 2 -45\nO 1 2.5 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Sr]\nS (1b) [Ba]S[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[S].[S]", "cif_p1": "data_BaSrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrSO2\n_chemical_formula_sum 'Ba1 Sr1 S1 O2'\n_cell_volume 129.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Sr Sr0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO2SSr", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nBa\n0.50 0.50 0.50\nSr\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9930000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00255", "zmatrix": "Y\nCr 1 3.7\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nCr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cr]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_YCrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCrN3\n_chemical_formula_sum 'Y1 Cr1 N3'\n_cell_volume 75.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CrN3Y", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nY\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29400000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00291", "zmatrix": "In\nOs 1 3.4\nN 2 2.0 1 53\nN 2 2.0 1 53 3 123\nN 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[In]\nOs (1b) [N][Os]([N])([N])([N])([N])[N]\nN (1b) [Os][N][Os]\nN (2c) [Os][N][Os].[In].[In]", "cif_p1": "data_InOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InOsN3\n_chemical_formula_sum 'In1 Os1 N3'\n_cell_volume 62.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.02 0.0 0.0 1.0\n Os Os1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "InN3Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIn\n0.02 0.00 0.00\nOs\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.843, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00293", "zmatrix": "Zn\nCr 1 3.2\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]\nO (1b) [Cr]O[Cr]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr]", "cif_p1": "data_ZnCrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCrO3\n_chemical_formula_sum 'Zn1 Cr1 O3'\n_cell_volume 52.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrO3Zn", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nZn\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.319, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00296", "zmatrix": "Ge\nIr 1 3.0\nN 1 2.0 2 44\nO 1 2.0 2 44 3 164\nO 1 2.1 4 77 3 -78", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N][Ir]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ge][N]([Ge][O])([Ir])[Ir]\nO (1c) [O][Ge]O[Ge][O].[Ir].[Ir]\nO (1d) [Ge]O[Ge]([O])[O]\nGe (1d) [N][Ge]([O])([O])[N].[O].[O]", "cif_p1": "data_GeIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeIrNO2\n_chemical_formula_sum 'Ge1 Ir1 N1 O2'\n_cell_volume 57.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.58 0.5 0.5 1.0\n Ir Ir0 1 0.24 0.0 0.0 1.0\n N N2 1 0.47 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "GeIrNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGe\n0.58 0.50 0.50\nIr\n0.24 0.00 0.00\nN\n0.47 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.641, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00297", "zmatrix": "Ca\nPb 1 3.6\nN 2 2.3 1 44\nN 2 2.3 1 44 3 163\nN 2 2.3 4 74 3 -75", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N]\nPb (1b) [N][Pb]([N])([N])[N].[N].[N]\nN (1b) [Pb][N][Pb]([N])([N])[N].[N]\nN (2c) [N][Pb][N]([Pb][N])([Ca])[Ca]", "cif_p1": "data_CaPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPbN3\n_chemical_formula_sum 'Ca1 Pb1 N3'\n_cell_volume 88.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.17 0.0 0.0 1.0\n Pb Pb1 1 0.58 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n N N4 1 0.06 0.5 0.5 1.0\n", "composition": "CaN3Pb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.17 0.00 0.00\nPb\n0.58 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nN\n0.06 0.50 0.50", "composition_energy": 1.1079999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00299", "zmatrix": "Ru\nW 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ru]\nW (1b) [O][W]([O])([O])([O])([O])[O]\nO (1b) [W]O[W]\nO (2c) [W]O[W]", "cif_p1": "data_RuWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuWO3\n_chemical_formula_sum 'Ru1 W1 O3'\n_cell_volume 63.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RuW", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRu\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.303, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00304", "zmatrix": "Fe\nCo 1 2.9\nO 1 1.9 2 47\nO 1 1.9 2 47 3 149\nO 1 2.0 3 84 4 84", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [O][Co]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Fe]O[Fe]\nFe (1b) [O][Fe]([O])([O])([O])([O])[O]\nO (2c) [O][Fe@]12O[Fe@]([Co]1)([Co]2)[O]", "cif_p1": "data_FeCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCoO3\n_chemical_formula_sum 'Fe1 Co1 O3'\n_cell_volume 53.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.54 0.5 0.5 1.0\n Co Co0 1 0.21 0.0 0.0 1.0\n O O2 1 0.48 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "CoFeO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.54 0.50 0.50\nCo\n0.21 0.00 0.00\nO\n0.48 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.207, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00307", "zmatrix": "Re\nHg 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nO (1b) [Hg]O[Hg]\nHg (1b) [O][Hg]([O])([O])([O])([O])[O]\nO (2c) [Hg]O[Hg]", "cif_p1": "data_ReHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReHgO3\n_chemical_formula_sum 'Re1 Hg1 O3'\n_cell_volume 73.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgO3Re", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRe\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.631, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00316", "zmatrix": "Li\nSb 1 3.3\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) [Li]F.[Li]\nN (1c) [Li][N][Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[F].[F]", "cif_p1": "data_LiSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSbNOF\n_chemical_formula_sum 'Li1 Sb1 N1 O1 F1'\n_cell_volume 56.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNOSb", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.653, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00321", "zmatrix": "Li\nAu 1 3.0\nO 1 2.1 2 44\nO 1 2.1 2 44 3 179\nO 2 1.9 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li][O].[O].[O].[O]\nO (1b) [Au]O[Au]([O])([O])([O])[O]\nAu (1b) [O][Au]([O])([O])([O])([O])[O]\nO (2c) [Li]O[Li].[O][Au].[O][Au]", "cif_p1": "data_LiAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAuO3\n_chemical_formula_sum 'Li1 Au1 O3'\n_cell_volume 68.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.26 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AuLiO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLi\n0.26 0.00 0.00\nAu\n0.50 0.50 0.50\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.244, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00328", "zmatrix": "Ca\nTe 1 3.4\nO 1 2.3 2 42\nO 1 2.3 2 42 3 177\nO 1 2.3 4 73 3 -73", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [O][Te][O].[O].[O].[O].[O].[O].[O]\nO (1b) [O][Ca]O[Ca].[O].[O].[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [O][Ca]O[Ca][O].[Te].[Te]", "cif_p1": "data_CaTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTeO3\n_chemical_formula_sum 'Ca1 Te1 O3'\n_cell_volume 81.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.55 0.5 0.5 1.0\n Te Te0 1 0.22 0.0 0.0 1.0\n O O2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "CaO3Te", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.55 0.50 0.50\nTe\n0.22 0.00 0.00\nO\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.8160000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00329", "zmatrix": "K\nRb 1 4.3\nO 1 2.5 2 54\nO 1 2.5 2 54 3 121\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Rb]\nO (1b) [K]O[K]\nK (1b) [O][K].[O].[O].[O].[O].[O]\nO (2c) [K]O[K]", "cif_p1": "data_KRbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 4.94\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRbO3\n_chemical_formula_sum 'K1 Rb1 O3'\n_cell_volume 120.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Rb Rb0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "KO3Rb", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nK\n0.50 0.50 0.50\nRb\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.255, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00344", "zmatrix": "Na\nBe 1 3.1\nO 2 1.8 1 55\nO 2 1.8 1 55 3 120\nF 2 1.8 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [Be]F.[Be]\nO (1c) [Be]O[Be]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be]F.[O].[O].[O].[F]", "cif_p1": "data_NaBeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 3.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBeO2F\n_chemical_formula_sum 'Na1 Be1 O2 F1'\n_cell_volume 47.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFNaO2", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nNa\n0.00 0.00 0.00\nBe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.285, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00348", "zmatrix": "Li\nY 1 3.2\nO 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y](F)(F)([O])([O])[O].[O].[O].[O].[O].[F].[F]\nF (1b) [Li]F.[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[F].[F]", "cif_p1": "data_LiYO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYO2F\n_chemical_formula_sum 'Li1 Y1 O2 F1'\n_cell_volume 51.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Y Y0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiO2Y", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.51 0.50 0.50\nY\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.267, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00352", "zmatrix": "Be\nRh 1 3.0\nO 1 1.7 2 55\nO 1 1.7 2 55 3 120\nO 1 1.7 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [O][Rh]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [O][Be][O].[O].[O].[O].[O]\nO (2c) [Be]O[Be]", "cif_p1": "data_BeRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 3.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeRhO3\n_chemical_formula_sum 'Be1 Rh1 O3'\n_cell_volume 41.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeO3Rh", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.318, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00353", "zmatrix": "Hf\nBe 1 3.0\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nN 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N][Hf]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (3c) [Be][N][Be]", "cif_p1": "data_HfBeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 3.51\n_cell_length_c 3.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfBeN3\n_chemical_formula_sum 'Hf1 Be1 N3'\n_cell_volume 43.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BeHfN3", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nHf\n0.00 0.00 0.00\nBe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.36400000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00360", "zmatrix": "Be\nW 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[W].[W]\nN (1c) [W][N][W]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_BeWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeWNOF\n_chemical_formula_sum 'Be1 W1 N1 O1 F1'\n_cell_volume 65.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFNOW", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBe\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.331, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00364", "zmatrix": "Ca\nCo 1 3.9\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca]F.[O].[O].[O].[F]", "cif_p1": "data_CaCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCoO2F\n_chemical_formula_sum 'Ca1 Co1 O2 F1'\n_cell_volume 87.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaCoFO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.422, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00367", "zmatrix": "Zr\nCr 1 3.2\nS 2 2.4 1 51\nO 2 2.3 1 45 3 150\nO 1 1.9 4 96 3 117", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr]([S])([S])[O]\nS (1b) [O][Zr@]12[Cr]3[S@]42[Cr]1[Zr@@]34[O]\nO (1c) [Cr]O[Cr].O=[Zr].O=[Zr]\nO (1d) O=[Zr]\nZr (1d) [O][Zr]([S])([S])([O])[O]", "cif_p1": "data_ZrCrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCrSO2\n_chemical_formula_sum 'Zr1 Cr1 S1 O2'\n_cell_volume 91.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.36 0.5 0.5 1.0\n Cr Cr0 1 0.26 0.0 0.0 1.0\n S S2 1 0.1 0.0 0.5 1.0\n O O3 1 0.3 0.5 0.0 1.0\n O O4 1 0.77 0.5 0.5 1.0\n", "composition": "CrO2SZr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nZr\n0.36 0.50 0.50\nCr\n0.26 0.00 0.00\nS\n0.10 0.00 0.50\nO\n0.30 0.50 0.00\nO\n0.77 0.50 0.50", "composition_energy": 0.47800000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00370", "zmatrix": "Na\nRu 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Na]\nF (1b) F[Ru].[Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [O][Ru](F)(F)([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_NaRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaRuO2F\n_chemical_formula_sum 'Na1 Ru1 O2 F1'\n_cell_volume 66.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNaO2Ru", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.00 0.00 0.00\nRu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.256, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00375", "zmatrix": "Ca\nBi 1 3.7\nN 2 2.3 1 45\nO 1 2.3 2 44 3 -177\nO 1 2.2 3 57 4 76", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N][Bi]([O])[N].[O]\nN (1b) [O][Ca][N]([Ca][O])([Bi])[Bi]\nO (1c) [O][Ca]O[Ca][O].[Bi].[Bi]\nO (1d) [O][Ca]O[Ca].[N].[N].[O]\nCa (1d) [O][Ca][O].[N].[N].[O].[O]", "cif_p1": "data_CaBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBiNO2\n_chemical_formula_sum 'Ca1 Bi1 N1 O2'\n_cell_volume 84.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.6 0.5 0.5 1.0\n Bi Bi0 1 0.15 0.0 0.0 1.0\n N N2 1 0.27 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "BiCaNO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.60 0.50 0.50\nBi\n0.15 0.00 0.00\nN\n0.27 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.9450000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00382", "zmatrix": "Ba\nCo 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Ba].[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[F].[F]", "cif_p1": "data_BaCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCoO2F\n_chemical_formula_sum 'Ba1 Co1 O2 F1'\n_cell_volume 115.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaCoFO2", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.548, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00385", "zmatrix": "Nb\nSb 1 3.2\nN 2 2.1 1 45\nN 2 2.1 1 45 3 160\nO 2 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Sb]([N])[N].[O][Sb].[N]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nN (2c) [O][Sb][N]([Sb][O])([Nb])[Nb]", "cif_p1": "data_NbSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSbN2O\n_chemical_formula_sum 'Nb1 Sb1 N2 O1'\n_cell_volume 68.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.16 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "N2NbOSb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.16 0.00 0.00\nSb\n0.51 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.706, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00387", "zmatrix": "Zr\nTe 1 3.5\nN 1 2.2 2 44\nO 1 2.0 3 104 2 116\nF 1 2.2 4 82 2 45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N][Te][N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Zr]1[Te][Zr]([Te]1)([O])F\nN (1c) [O][Zr][N]([Zr][O])([Te])[Te]\nZr (1d) [N][Zr](F)(F)([O])([O])[N]\nO (1d) [Zr]O[Zr](F)F", "cif_p1": "data_ZrTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTeNOF\n_chemical_formula_sum 'Zr1 Te1 N1 O1 F1'\n_cell_volume 79.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.49 0.5 0.5 1.0\n Te Te0 1 0.11 0.0 0.0 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.56 0.0 0.5 1.0\n", "composition": "FNOTeZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZr\n0.49 0.50 0.50\nTe\n0.11 0.00 0.00\nN\n0.37 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.56 0.00 0.50", "composition_energy": 0.6460000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00406", "zmatrix": "Sc\nZn 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Zn]\nSc (1b) [N][Sc]([O])([O])([N])([N])[N]\nO (1b) [Sc]O[Sc]\nN (2c) [Sc][N][Sc]", "cif_p1": "data_ScZnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScZnN2O\n_chemical_formula_sum 'Sc1 Zn1 N2 O1'\n_cell_volume 71.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OScZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nZn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.341, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00409", "zmatrix": "Ti\nIn 1 3.2\nS 1 2.4 2 54\nO 1 2.2 2 45 3 144\nO 2 2.0 4 100 3 122", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O][Ti]([S])([S])[O]\nS (1b) [O][In]1[Ti]2S1([In]2[O])[Ti]\nO (1c) [Ti]O[Ti].[O][In].[O][In]\nO (1d) [In]O[In]([S])[S]\nIn (1d) [O][In]([O])[O].[O].[S].[S]", "cif_p1": "data_TiInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiInSO2\n_chemical_formula_sum 'Ti1 In1 S1 O2'\n_cell_volume 88.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.28 0.0 0.0 1.0\n In In1 1 0.43 0.5 0.5 1.0\n S S2 1 0.11 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n", "composition": "InO2STi", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nTi\n0.28 0.00 0.00\nIn\n0.43 0.50 0.50\nS\n0.11 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.89 0.50 0.50", "composition_energy": 1.01, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00413", "zmatrix": "K\nTa 1 3.9\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ta]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KTaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTaO2F\n_chemical_formula_sum 'K1 Ta1 O2 F1'\n_cell_volume 89.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Ta Ta0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2Ta", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.51 0.50 0.50\nTa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.286, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00418", "zmatrix": "Ta\nNi 1 3.3\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) F[Ni].[Ni]\nN (1c) [Ni][N][Ni]\nNi (1d) [N][Ni](F)(F)([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_TaNiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaNiNOF\n_chemical_formula_sum 'Ta1 Ni1 N1 O1 F1'\n_cell_volume 53.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNiOTa", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nTa\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00419", "zmatrix": "Al\nAs 1 2.9\nN 2 2.0 1 43\nN 2 2.0 1 43 3 -178\nO 2 2.1 3 76 4 -77", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [O][As][N]([As][O])([Al])[Al]", "cif_p1": "data_AlAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAsN2O\n_chemical_formula_sum 'Al1 As1 N2 O1'\n_cell_volume 57.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.55 0.0 0.0 1.0\n As As1 1 0.29 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.84 0.5 0.5 1.0\n", "composition": "AlAsN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.55 0.00 0.00\nAs\n0.29 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.84 0.50 0.50", "composition_energy": 1.012, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00422", "zmatrix": "Ca\nMg 1 3.4\nS 2 2.4 1 61\nO 1 2.3 2 44 3 -145\nO 3 2.3 1 48 4 -82", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O][Mg][O].[S].[S]\nS (1b) [O][Ca]S([Ca][O])([Mg])[Mg]\nO (1c) [O][Ca]O[Ca][O].[Mg].[Mg]\nO (1d) [O][Ca]O[Ca].[O].[S].[S]\nCa (1d) [O][Ca][O].[O].[O]", "cif_p1": "data_CaMgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMgSO2\n_chemical_formula_sum 'Ca1 Mg1 S1 O2'\n_cell_volume 90.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.52 0.5 0.5 1.0\n Mg Mg0 1 0.26 0.0 0.0 1.0\n S S2 1 0.06 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CaMgO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.52 0.50 0.50\nMg\n0.26 0.00 0.00\nS\n0.06 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.7430000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00423", "zmatrix": "Be\nB 1 2.6\nO 1 1.8 2 43\nO 2 1.3 3 107 1 105\nF 1 1.8 2 43 3 -179", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [O][Be][O].[F].[F]\nF (1b) [Be]F.[Be].[B].[B].[O].[O]\nO (1c) [Be]O[Be].[B].[B].[O].[O]\nO (1d) [B]=O\nB (1d) [O][B](F)(F)[O].[O]", "cif_p1": "data_BeBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 3.43\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeBO2F\n_chemical_formula_sum 'Be1 B1 O2 F1'\n_cell_volume 40.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.25 0.0 0.0 1.0\n B B1 1 0.54 0.5 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n F F2 1 0.39 0.0 0.5 1.0\n", "composition": "BBeFO2", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nBe\n0.25 0.00 0.00\nB\n0.54 0.50 0.50\nO\n0.39 0.50 0.00\nO\n0.93 0.50 0.50\nF\n0.39 0.00 0.50", "composition_energy": 0.435, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00426", "zmatrix": "K\nTa 1 3.7\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N][K].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nTa (1b) [N][Ta]([N])([N])([N])([N])[N]\nN (1b) [Ta][N][Ta]\nN (2c) [Ta][N][Ta]", "cif_p1": "data_KTaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTaN3\n_chemical_formula_sum 'K1 Ta1 N3'\n_cell_volume 75.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "KN3Ta", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.323, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00427", "zmatrix": "Cu\nHg 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nO (1b) [Cu]O[Cu]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) [Cu]O[Cu]", "cif_p1": "data_CuHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuHgO3\n_chemical_formula_sum 'Cu1 Hg1 O3'\n_cell_volume 57.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuHgO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5700000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00433", "zmatrix": "Zn\nRe 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Re].[Re]\nO (1c) [Re]O[Re]\nRe (1d) [O][Re](F)(F)([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_ZnReO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnReO2F\n_chemical_formula_sum 'Zn1 Re1 O2 F1'\n_cell_volume 64.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2ReZn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.36, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00438", "zmatrix": "Re\nAu 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Au]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_ReAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAuN3\n_chemical_formula_sum 'Re1 Au1 N3'\n_cell_volume 60.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AuN3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.31200000000000006, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00439", "zmatrix": "Sb\nPt 1 3.2\nN 2 2.1 1 45\nN 2 2.1 1 45 3 155\nO 2 2.0 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [N][Sb]([N])[N].[N].[O].[O].[O].[O]\nPt (1b) [N][Pt]([O])([O])([N])([N])[N]\nO (1b) [Pt]O[Pt]([N])([N])([N])[N]\nN (2c) [O][Pt][N]([Pt][O])([Sb])[Sb]", "cif_p1": "data_SbPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPtN2O\n_chemical_formula_sum 'Sb1 Pt1 N2 O1'\n_cell_volume 66.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.16 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "N2OPtSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.16 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.7270000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00449", "zmatrix": "Pb\nAu 1 3.5\nN 2 2.2 1 46\nO 2 2.1 1 47 3 148\nO 2 2.2 3 78 4 80", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N][Pb]([O])([O])[N].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Au][N]([Au][O])([Pb])[Pb]\nO (1c) [O][Au]O[Au][O].[Pb].[Pb]\nO (1d) [Au]O[Au]([O])([O])([N])[N]\nAu (1d) [N][Au]([O])([O])([O])([O])[N]", "cif_p1": "data_PbAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbAuNO2\n_chemical_formula_sum 'Pb1 Au1 N1 O2'\n_cell_volume 74.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.13 0.0 0.0 1.0\n Au Au1 1 0.55 0.5 0.5 1.0\n N N2 1 0.45 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "AuNO2Pb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nPb\n0.13 0.00 0.00\nAu\n0.55 0.50 0.50\nN\n0.45 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.8910000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00451", "zmatrix": "Hf\nCu 1 3.1\nO 2 2.0 1 47\nO 2 2.0 1 47 3 -149\nO 2 1.9 3 97 4 97", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [O][Hf]([O])([O])([O])([O])[O].[O].[O]\nO (1b) [Cu]O[Cu]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) O1[Cu]O[Hf]O[Cu]1.[Hf]", "cif_p1": "data_HfCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCuO3\n_chemical_formula_sum 'Hf1 Cu1 O3'\n_cell_volume 59.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.88 0.0 0.0 1.0\n Cu Cu1 1 0.54 0.5 0.5 1.0\n O O2 1 0.6 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "CuHfO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.88 0.00 0.00\nCu\n0.54 0.50 0.50\nO\n0.60 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.257, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00453", "zmatrix": "Hf\nMn 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hf]\nF (1b) F[Mn].[Mn]\nO (1c) [Mn]O[Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [O][Mn](F)(F)([O])([O])[O]", "cif_p1": "data_HfMnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMnO2F\n_chemical_formula_sum 'Hf1 Mn1 O2 F1'\n_cell_volume 67.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfMnO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.255, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00455", "zmatrix": "Y\nOs 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Y].[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_YOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YOsO2F\n_chemical_formula_sum 'Y1 Os1 O2 F1'\n_cell_volume 83.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2OsY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.27899999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00467", "zmatrix": "Nb\nRe 1 3.8\nS 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nO 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "P4/mmm\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Re]\nS (1c) [Nb]S#[Nb]\nNb (1d) [O][Nb]([S])([S])([O])([O])[O]\nO (2e) [Nb]O[Nb]", "cif_p1": "data_NbReSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbReSO2\n_chemical_formula_sum 'Nb1 Re1 S1 O2'\n_cell_volume 85.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NbO2ReS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNb\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.519, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00469", "zmatrix": "Hg\nPd 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hg]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (3c) [Pd][N][Pd]", "cif_p1": "data_HgPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPdN3\n_chemical_formula_sum 'Hg1 Pd1 N3'\n_cell_volume 68.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3Pd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHg\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6399999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00481", "zmatrix": "K\nCo 1 3.4\nS 2 2.2 1 62\nO 2 2.2 1 56 3 -108\nO 2 1.8 4 97 1 49", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [K]S([Co])([Co])([K])([K])[K].[O].[O]\nO (1c) [Co]O[Co]([K])[K]\nO (1d) O=[Co]\nCo (1d) [O][Co]([S])([S])([O])[O]", "cif_p1": "data_KCoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCoSO2\n_chemical_formula_sum 'K1 Co1 S1 O2'\n_cell_volume 79.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.96 0.0 0.0 1.0\n Co Co1 1 0.59 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CoKO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.96 0.00 0.00\nCo\n0.59 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.52 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.443, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00483", "zmatrix": "Fe\nPt 1 3.2\nO 2 2.1 1 44\nO 2 2.1 3 78 1 -69\nF 2 2.1 1 51 3 -150", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O][Fe][O].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Pt]F.[O][Pt].[Fe].[Fe]\nO (1c) [O][Pt]O[Pt][O].[Fe].[Fe]\nPt (1d) [O][Pt](F)(F)([O])([O])[O]\nO (1d) [O][Pt](O[Pt](F)F)[O]", "cif_p1": "data_FePtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePtO2F\n_chemical_formula_sum 'Fe1 Pt1 O2 F1'\n_cell_volume 72.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.23 0.0 0.0 1.0\n Pt Pt1 1 0.52 0.5 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.54 0.0 0.5 1.0\n", "composition": "FFeO2Pt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nFe\n0.23 0.00 0.00\nPt\n0.52 0.50 0.50\nO\n0.42 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.54 0.00 0.50", "composition_energy": 0.263, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00490", "zmatrix": "Sr\nBe 1 3.9\nN 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Sr][N][Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [N][Sr][O].[N].[O].[O].[O]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrBeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBeNO2\n_chemical_formula_sum 'Sr1 Be1 N1 O2'\n_cell_volume 92.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeNO2Sr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.50 0.50 0.50\nBe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.509, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00495", "zmatrix": "K\nPt 1 3.8\nN 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pt]\nN (1b) [K][N][K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[O].[O]", "cif_p1": "data_KPtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPtNO2\n_chemical_formula_sum 'K1 Pt1 N1 O2'\n_cell_volume 80.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KNO2Pt", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.304, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00496", "zmatrix": "V\nPt 1 3.0\nN 1 2.0 2 44\nN 1 2.0 2 44 3 166\nO 1 1.7 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N]\nV (1b) [N][V]([O])([O])([N])([N])[N]\nO (1b) [V]O[V]\nN (2c) [O][V][N]([V][O])([Pt])[Pt]", "cif_p1": "data_VPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPtN2O\n_chemical_formula_sum 'V1 Pt1 N2 O1'\n_cell_volume 60.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.22 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "N2OPtV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.51 0.50 0.50\nPt\n0.22 0.00 0.00\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.29400000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00500", "zmatrix": "Mn\nHg 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_MnHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnHgNOF\n_chemical_formula_sum 'Mn1 Hg1 N1 O1 F1'\n_cell_volume 81.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgMnNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nMn\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5770000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00502", "zmatrix": "Ag\nHg 1 3.9\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_AgHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgHgNOF\n_chemical_formula_sum 'Ag1 Hg1 N1 O1 F1'\n_cell_volume 88.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFHgNO", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nAg\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6000000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00513", "zmatrix": "La\nCr 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nO (1b) [Cr]O[Cr]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr]", "cif_p1": "data_LaCrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCrO3\n_chemical_formula_sum 'La1 Cr1 O3'\n_cell_volume 60.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrLaO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLa\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.212, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00522", "zmatrix": "K\nSr 1 4.2\nO 2 2.4 1 54\nO 2 2.4 1 54 3 121\nO 2 2.4 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nK (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[K]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_KSrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSrO3\n_chemical_formula_sum 'K1 Sr1 O3'\n_cell_volume 111.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Sr Sr1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "KO3Sr", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nK\n0.00 0.00 0.00\nSr\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.45, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00523", "zmatrix": "Ga\nGe 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ga]\nN (1b) [Ge][N][Ge]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (2c) [Ge][N][Ge]", "cif_p1": "data_GaGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaGeN3\n_chemical_formula_sum 'Ga1 Ge1 N3'\n_cell_volume 57.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GaGeN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGa\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00527", "zmatrix": "K\nAs 1 3.4\nN 2 2.0 1 54\nN 2 2.0 1 54 3 122\nO 2 1.9 3 91 4 -91", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N][K].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [As][N][As]", "cif_p1": "data_KAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAsN2O\n_chemical_formula_sum 'K1 As1 N2 O1'\n_cell_volume 60.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n As As1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AsKN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nAs\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.542, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00537", "zmatrix": "Y\nMn 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Y].[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_YMnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMnO2F\n_chemical_formula_sum 'Y1 Mn1 O2 F1'\n_cell_volume 82.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnO2Y", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nMn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.255, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00539", "zmatrix": "Na\nAu 1 3.7\nN 2 2.1 1 48\nN 2 2.1 1 48 3 138\nO 1 2.0 3 48 4 56", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N][Au]([N])([N])[N]\nO (1b) [Na]O[Na].[N].[N].[N].[N]\nNa (1b) [O][Na].[N].[N].[N].[N].[O]\nN (2c) [Au][N][Au].[O][Na].[O][Na]", "cif_p1": "data_NaAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAuN2O\n_chemical_formula_sum 'Na1 Au1 N2 O1'\n_cell_volume 68.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.69 0.5 0.5 1.0\n Au Au0 1 0.13 0.0 0.0 1.0\n N N2 1 0.24 0.0 0.5 1.0\n N N3 1 0.24 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "AuN2NaO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.69 0.50 0.50\nAu\n0.13 0.00 0.00\nN\n0.24 0.00 0.50\nN\n0.24 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.267, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00541", "zmatrix": "Os\nAu 1 3.2\nN 2 2.1 1 121\nO 1 2.1 2 57 3 -2\nO 4 2.1 2 51 3 79", "atoms_params": {}, "local_env": "Pmm2\nO (1a) [O][Au]1[Os]2O[Os]1[Au]2[O]\nO (1b) [Au]O[Au]([N])[N].[O].[O]\nAu (1b) [N][Au]([O])([O])[N].[O].[O]\nOs (1c) [N][Os]([O])([O])[N]\nN (1d) [O][Au][N]([Au][O])([Os])[Os]", "cif_p1": "data_OsAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsAuNO2\n_chemical_formula_sum 'Os1 Au1 N1 O2'\n_cell_volume 67.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.39 1.0 0.0 1.0\n Au Au1 1 0.71 0.5 0.5 1.0\n N N2 1 0.58 0.0 0.5 1.0\n O O3 1 0.29 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "AuNO2Os", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nOs\n0.39 1.00 0.00\nAu\n0.71 0.50 0.50\nN\n0.58 0.00 0.50\nO\n0.29 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.265, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00544", "zmatrix": "Zn\nSb 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Zn].[Zn]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn](F)(F)([O])([O])[N]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZnSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSbNOF\n_chemical_formula_sum 'Zn1 Sb1 N1 O1 F1'\n_cell_volume 64.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSbZn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.752, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00546", "zmatrix": "Rb\nOs 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1c) [Os]O[Os]\nOs (1d) [N][Os]([O])([O])([N])([N])[N]\nN (2e) [Os][N][Os]", "cif_p1": "data_RbOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbOsN2O\n_chemical_formula_sum 'Rb1 Os1 N2 O1'\n_cell_volume 63.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OOsRb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRb\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00550", "zmatrix": "In\nIn 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [O][In]([O])[O].[O].[O].[O]\nIn (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[In]\nO (3d) [In]O[In]", "cif_p1": "data_In2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In2O3\n_chemical_formula_sum 'In2 O3'\n_cell_volume 73.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "In2O3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.3780000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00553", "zmatrix": "Ir\nPb 1 3.2\nN 1 2.1 2 47\nO 1 2.2 2 44 3 158\nO 2 2.2 3 64 4 73", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N][Ir]([O])([O])[N]\nN (1b) [O][Pb][N]([Pb][O])([Ir])[Ir]\nO (1c) [Ir]O[Ir].[O][Pb].[O][Pb]\nPb (1d) [O][Pb]([O])([O])[O].[N].[N]\nO (1d) [Pb]O[Pb]([O])([O])[N].[N]", "cif_p1": "data_IrPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPbNO2\n_chemical_formula_sum 'Ir1 Pb1 N1 O2'\n_cell_volume 77.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.28 0.0 0.0 1.0\n Pb Pb1 1 0.54 0.5 0.5 1.0\n N N2 1 0.3 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "IrNO2Pb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIr\n0.28 0.00 0.00\nPb\n0.54 0.50 0.50\nN\n0.30 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.925, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00554", "zmatrix": "Tl\nPt 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pt]\nN (1b) [Tl][N][Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [N][Tl]([O])[N].[O].[O].[O]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlPtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPtNO2\n_chemical_formula_sum 'Tl1 Pt1 N1 O2'\n_cell_volume 77.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2PtTl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9490000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00556", "zmatrix": "Ag\nMo 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ag]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo]", "cif_p1": "data_AgMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgMoO3\n_chemical_formula_sum 'Ag1 Mo1 O3'\n_cell_volume 62.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgMoO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAg\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.272, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00558", "zmatrix": "Bi\nSb 1 3.7\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nN 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sb]\nBi (1b) [N][Bi]([N])[N].[N].[N].[N]\nN (3c) [Bi][N][Bi]", "cif_p1": "data_BiSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiSbN3\n_chemical_formula_sum 'Bi1 Sb1 N3'\n_cell_volume 80.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BiN3Sb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBi\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.174, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00561", "zmatrix": "Ag\nIr 1 3.6\nO 2 2.1 1 53\nO 2 2.1 3 87 1 -46\nF 2 2.1 4 87 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Ir].[Ag].[Ag].[Ir]\nO (1c) [O][Ir]O[Ir][O].[Ag].[Ag]\nO (1d) [Ir]O[Ir]\nIr (1d) [O][Ir](F)(F)([O])([O])[O]", "cif_p1": "data_AgIrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgIrO2F\n_chemical_formula_sum 'Ag1 Ir1 O2 F1'\n_cell_volume 69.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.52 0.5 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFIrO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.00 0.00 0.00\nIr\n0.52 0.50 0.50\nO\n0.49 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.27899999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00566", "zmatrix": "Tl\nRu 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 54 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nN (1b) [Ru][N][Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_TlRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlRuNO2\n_chemical_formula_sum 'Tl1 Ru1 N1 O2'\n_cell_volume 64.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RuTl", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTl\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9250000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00571", "zmatrix": "Ba\nMn 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 3 90 1 44", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba]F.[N].[N].[N].[N].[O].[O].[O].[F].[F].[F]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_BaMnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaMnNOF\n_chemical_formula_sum 'Ba1 Mn1 N1 O1 F1'\n_cell_volume 71.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFMnNO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nMn\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.556, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00573", "zmatrix": "Sc\nBi 1 3.4\nN 2 2.2 1 43\nN 2 2.2 1 43 3 176\nN 2 2.1 3 107 4 -106", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Bi][N][Bi]([N])[N].[N].[N]\nBi (1b) [N][Bi]([N])[N].[N].[N].[N]\nN (2c) [N][Bi][N]([Bi][N])([Sc])[Sc]", "cif_p1": "data_ScBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBiN3\n_chemical_formula_sum 'Sc1 Bi1 N3'\n_cell_volume 79.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.17 0.0 0.0 1.0\n Bi Bi1 1 0.49 0.5 0.5 1.0\n N N2 1 0.34 0.0 0.5 1.0\n N N3 1 0.34 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "BiN3Sc", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSc\n0.17 0.00 0.00\nBi\n0.49 0.50 0.50\nN\n0.34 0.00 0.50\nN\n0.34 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.744, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00578", "zmatrix": "La\nNb 1 3.4\nN 2 2.1 1 48\nN 2 2.1 1 48 3 143\nO 2 1.9 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([O])([O])([O])([O])([N])([N])[N].[N].[N].[N].[N]\nNb (1b) [N][Nb]([O])([O])([N])([N])[N]\nO (1b) [Nb]O[Nb]\nN (2c) [La][N]12[Nb]O[La]2O[Nb]1", "cif_p1": "data_LaNbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaNbN2O\n_chemical_formula_sum 'La1 Nb1 N2 O1'\n_cell_volume 71.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.09 0.0 0.0 1.0\n Nb Nb1 1 0.52 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "LaN2NbO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLa\n0.09 0.00 0.00\nNb\n0.52 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.274, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00579", "zmatrix": "Te\nTe 1 3.3\nN 2 2.2 1 44\nN 2 2.2 1 44 3 163\nO 2 1.9 3 103 4 -102", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [N][Te][N].[N].[N].[O].[O].[O].[O]\nTe (1b) [N][Te][O].[N].[N].[N].[O]\nO (1b) [Te]O[Te]\nN (2c) [O][Te][N]([Te][O])([Te])[Te]", "cif_p1": "data_Te2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Te2N2O\n_chemical_formula_sum 'Te2 N2 O1'\n_cell_volume 77.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.18 0.0 0.0 1.0\n Te Te1 1 0.52 0.5 0.5 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "N2OTe2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTe\n0.18 0.00 0.00\nTe\n0.52 0.50 0.50\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.994, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00582", "zmatrix": "Fe\nAg 1 3.2\nN 1 2.0 2 53\nN 1 2.0 2 53 3 124\nN 2 2.0 3 49 4 57", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N][Fe]([N])([N])[N]\nN (1b) [Ag][N][Ag]([N])([N])([N])[N]\nAg (1b) [N][Ag]([N])([N])([N])([N])[N]\nN (2c) [N][Ag][N]([Ag][N])([Fe])[Fe]", "cif_p1": "data_FeAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAgN3\n_chemical_formula_sum 'Fe1 Ag1 N3'\n_cell_volume 59.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.25 0.0 0.0 1.0\n Ag Ag1 1 0.67 0.5 0.5 1.0\n N N2 1 0.24 0.0 0.5 1.0\n N N3 1 0.24 0.5 0.0 1.0\n N N4 1 0.17 0.5 0.5 1.0\n", "composition": "AgFeN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.25 0.00 0.00\nAg\n0.67 0.50 0.50\nN\n0.24 0.00 0.50\nN\n0.24 0.50 0.00\nN\n0.17 0.50 0.50", "composition_energy": 0.256, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00588", "zmatrix": "Mn\nSn 1 3.2\nN 1 2.0 2 44\nN 1 2.0 2 44 3 158\nN 1 1.6 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N][Sn]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Mn][N][Mn]\nMn (1b) [N][Mn]([N])([N])([N])([N])[N]\nN (2c) [N][Mn][N]([Mn][N])([Sn])[Sn]", "cif_p1": "data_MnSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnSnN3\n_chemical_formula_sum 'Mn1 Sn1 N3'\n_cell_volume 58.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.55 0.5 0.5 1.0\n Sn Sn0 1 0.13 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n N N4 1 0.97 0.5 0.5 1.0\n", "composition": "MnN3Sn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.55 0.50 0.50\nSn\n0.13 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nN\n0.97 0.50 0.50", "composition_energy": 0.7869999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00612", "zmatrix": "Rb\nSr 1 3.9\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sr]\nRb (1b) [O][Rb].[N].[N].[N].[N].[O]\nO (1b) [Rb]O[Rb]\nN (2c) [Rb][N][Rb]", "cif_p1": "data_RbSrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSrN2O\n_chemical_formula_sum 'Rb1 Sr1 N2 O1'\n_cell_volume 92.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Sr Sr0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2ORbSr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.51 0.50 0.50\nSr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.473, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00619", "zmatrix": "Zn\nW 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[W].[W]\nN (1c) [W][N][W]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_ZnWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnWNOF\n_chemical_formula_sum 'Zn1 W1 N1 O1 F1'\n_cell_volume 67.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOWZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZn\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.37, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00621", "zmatrix": "Hf\nIn 1 3.7\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[In]\nHf (1b) [N][Hf]([N])([N])([N])([N])[N]\nN (3c) [Hf][N][Hf]", "cif_p1": "data_HfInN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfInN3\n_chemical_formula_sum 'Hf1 In1 N3'\n_cell_volume 75.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.5 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfInN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.50 0.50 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8779999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00622", "zmatrix": "Al\nCo 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nF 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Co].[Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_AlCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCoO2F\n_chemical_formula_sum 'Al1 Co1 O2 F1'\n_cell_volume 56.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlCoFO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6890000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00630", "zmatrix": "La\nHf 1 3.7\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La](F)(F)(F)(F)([O])([O])([O])([O])([N])([N])[N]\nF (1b) F[Hf].[Hf]\nN (1c) [Hf][N][Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf](F)(F)([O])([O])[N]", "cif_p1": "data_LaHfNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaHfNOF\n_chemical_formula_sum 'La1 Hf1 N1 O1 F1'\n_cell_volume 77.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfLaNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLa\n0.00 0.00 0.00\nHf\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.268, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00640", "zmatrix": "Ca\nSc 1 3.6\nO 1 2.1 2 55\nO 1 2.1 2 55 3 120\nO 1 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Sc]\nO (1b) [Ca]O[Ca]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [Ca]O[Ca]", "cif_p1": "data_CaScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaScO3\n_chemical_formula_sum 'Ca1 Sc1 O3'\n_cell_volume 73.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.5 0.5 0.5 1.0\n Sc Sc0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaO3Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.50 0.50 0.50\nSc\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.437, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00642", "zmatrix": "Cs\nPd 1 3.8\nO 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Pd].[Pd]\nO (1c) [Pd]O[Pd]\nPd (1d) [O][Pd](F)(F)([O])([O])[O]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_CsPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsPdO2F\n_chemical_formula_sum 'Cs1 Pd1 O2 F1'\n_cell_volume 83.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFO2Pd", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.263, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00645", "zmatrix": "Si\nAu 1 3.3\nS 1 2.2 2 70\nO 1 2.0 2 53 3 -105\nO 1 1.6 4 91 2 50", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [S][Au][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Si]S([Au])([Au])[Si].[O].[O]\nO (1c) [Si]O[Si].[Au].[Au]\nO (1d) O=[Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_SiAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiAuSO2\n_chemical_formula_sum 'Si1 Au1 S1 O2'\n_cell_volume 66.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.59 0.5 0.5 1.0\n Au Au0 1 1.0 0.0 0.0 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AuO2SSi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSi\n0.59 0.50 0.50\nAu\n1.00 0.00 0.00\nS\n0.35 0.00 0.50\nO\n0.58 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.5683786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00651", "zmatrix": "Tl\nTl 1 3.8\nN 2 2.2 1 55\nN 2 2.2 1 55 3 120\nN 2 2.2 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Tl]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_Tl2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Tl2N3\n_chemical_formula_sum 'Tl2 N3'\n_cell_volume 84.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3Tl2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.567, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00660", "zmatrix": "Ba\nMg 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Ba].[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[F].[F]", "cif_p1": "data_BaMgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaMgO2F\n_chemical_formula_sum 'Ba1 Mg1 O2 F1'\n_cell_volume 116.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFMgO2", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.51 0.50 0.50\nMg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.645, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00661", "zmatrix": "Nb\nV 1 3.6\nS 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nNb (1a) [S][Nb]([S])([S])[S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1c) [V]S#[V]\nV (1d) [O][V]([S])([S])([O])([O])[O]\nO (2e) [V]O[V]", "cif_p1": "data_NbVSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbVSO2\n_chemical_formula_sum 'Nb1 V1 S1 O2'\n_cell_volume 70.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NbO2SV", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.46900000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00668", "zmatrix": "Ca\nCu 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Cu][N][Cu]\nCu (1b) [N][Cu]([N])([N])([N])([N])[N]\nN (2c) [Cu][N][Cu]", "cif_p1": "data_CaCuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCuN3\n_chemical_formula_sum 'Ca1 Cu1 N3'\n_cell_volume 59.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.01 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "CaCuN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCa\n0.01 0.00 0.00\nCu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.45, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00674", "zmatrix": "Bi\nAu 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) F[Au].[Au]\nN (1c) [Au][N][Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au](F)(F)([O])([O])[N]", "cif_p1": "data_BiAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiAuNOF\n_chemical_formula_sum 'Bi1 Au1 N1 O1 F1'\n_cell_volume 78.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuBiFNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBi\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7360000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00676", "zmatrix": "Rb\nLi 1 3.6\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Li][N][Li]", "cif_p1": "data_RbLiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbLiN2O\n_chemical_formula_sum 'Rb1 Li1 N2 O1'\n_cell_volume 68.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LiN2ORb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nLi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00681", "zmatrix": "Y\nIn 1 4.0\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[In]\nY (1b) [N][Y]([O])([O])([N])([N])[N]\nO (1b) [Y]O[Y]\nN (2c) [Y][N][Y]", "cif_p1": "data_YInN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YInN2O\n_chemical_formula_sum 'Y1 In1 N2 O1'\n_cell_volume 94.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InN2OY", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nY\n0.51 0.50 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.869, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00695", "zmatrix": "Sc\nCr 1 3.4\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N][Sc]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) F[Cr].[Cr]\nN (1c) [Cr][N][Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr](F)(F)([O])([O])[N]", "cif_p1": "data_ScCrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCrNOF\n_chemical_formula_sum 'Sc1 Cr1 N1 O1 F1'\n_cell_volume 58.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNOSc", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSc\n0.00 0.00 0.00\nCr\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21300000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00703", "zmatrix": "Ca\nTi 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nTi (1a) [N][Ti]([N])([N])([N])([N])[N]\nCa (1b) [N][Ca][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (3d) [Ti][N][Ti]", "cif_p1": "data_CaTiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTiN3\n_chemical_formula_sum 'Ca1 Ti1 N3'\n_cell_volume 63.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN3Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.00 0.00 0.00\nTi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.462, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00704", "zmatrix": "Sc\nHg 1 3.2\nN 1 2.2 2 45\nN 1 2.2 2 45 3 168\nO 1 2.0 3 98 4 -98", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [N][Hg]([N])([N])[N]\nSc (1b) [N][Sc]([O])([O])([N])([N])[N]\nO (1b) [Sc]O[Sc]\nN (2c) [O][Sc][N]([Sc][O])([Hg])[Hg]", "cif_p1": "data_ScHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScHgN2O\n_chemical_formula_sum 'Sc1 Hg1 N2 O1'\n_cell_volume 78.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.42 0.5 0.5 1.0\n Hg Hg0 1 0.19 0.0 0.0 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n", "composition": "HgN2OSc", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSc\n0.42 0.50 0.50\nHg\n0.19 0.00 0.00\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nO\n0.89 0.50 0.50", "composition_energy": 0.6020000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00710", "zmatrix": "Mg\nIn 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mg]\nO (1b) [In]O[In]\nIn (1b) [N][In]([O])[N].[N].[N].[O]\nN (2c) [In][N][In]", "cif_p1": "data_MgInN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgInN2O\n_chemical_formula_sum 'Mg1 In1 N2 O1'\n_cell_volume 77.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "InMgN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nMg\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.9079999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00718", "zmatrix": "Co\nOs 1 2.9\nN 1 1.9 2 45\nO 1 1.9 2 46 3 155\nO 1 2.0 3 79 4 81", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N][Os]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Co][N]([Co][O])([Os])[Os]\nO (1c) [O][Co@]12O[Co@]([Os]1)([Os]2)[O]\nO (1d) [Co]O[Co]([N])[N]\nCo (1d) [N][Co]([O])([O])([O])([O])[N]", "cif_p1": "data_CoOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoOsNO2\n_chemical_formula_sum 'Co1 Os1 N1 O2'\n_cell_volume 52.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.64 0.5 0.5 1.0\n Os Os0 1 0.3 0.0 0.0 1.0\n N N2 1 0.55 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.12 0.5 0.5 1.0\n", "composition": "CoNO2Os", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCo\n0.64 0.50 0.50\nOs\n0.30 0.00 0.00\nN\n0.55 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.12 0.50 0.50", "composition_energy": 0.24, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00724", "zmatrix": "Sr\nTe 1 3.9\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nO 1 2.2 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nTe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Te]\nO (1c) [Sr]O[Sr]\nSr (1d) [N][Sr][O].[N].[N].[N].[O]\nN (2e) [Sr][N][Sr]", "cif_p1": "data_SrTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTeN2O\n_chemical_formula_sum 'Sr1 Te1 N2 O1'\n_cell_volume 90.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OSrTe", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.831, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00725", "zmatrix": "Ga\nSi 1 3.2\nO 1 2.0 2 45\nO 1 1.9 3 102 2 120\nF 1 2.0 2 49 3 -145", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Ga].[Si].[Si].[Ga]\nO (1c) [O][Ga]O[Ga][O].[Si].[Si]\nO (1d) [Ga]O[Ga]([O])[O]\nGa (1d) [O][Ga](F)F.[O].[O].[O]", "cif_p1": "data_GaSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSiO2F\n_chemical_formula_sum 'Ga1 Si1 O2 F1'\n_cell_volume 60.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.11 0.0 0.0 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "FGaO2Si", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.51 0.50 0.50\nSi\n0.11 0.00 0.00\nO\n0.40 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.7203786407766992, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00728", "zmatrix": "Sc\nB 1 3.7\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]\nN (2c) [Sc][N][Sc]", "cif_p1": "data_ScBN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBN3\n_chemical_formula_sum 'Sc1 B1 N3'\n_cell_volume 76.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "BN3Sc", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSc\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.406, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00735", "zmatrix": "Ca\nPb 1 3.9\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca]F.[N].[N].[O].[F]", "cif_p1": "data_CaPbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPbNOF\n_chemical_formula_sum 'Ca1 Pb1 N1 O1 F1'\n_cell_volume 91.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFNOPb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.08, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00736", "zmatrix": "K\nCo 1 3.4\nO 2 2.0 1 54\nO 2 2.0 1 54 3 119\nF 2 2.0 1 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Co].[Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_KCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCoO2F\n_chemical_formula_sum 'K1 Co1 O2 F1'\n_cell_volume 60.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFKO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nCo\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21899999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00737", "zmatrix": "Hg\nSb 1 3.6\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hg]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_HgSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgSbN3\n_chemical_formula_sum 'Hg1 Sb1 N3'\n_cell_volume 69.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3Sb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHg\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.041, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00739", "zmatrix": "Cd\nMo 1 3.9\nS 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Mo]\nS (1b) [Cd]S[Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd]([S])([S])([O])([O])[O]", "cif_p1": "data_CdMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdMoSO2\n_chemical_formula_sum 'Cd1 Mo1 S1 O2'\n_cell_volume 88.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdMoO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCd\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6780000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00743", "zmatrix": "Pb\nW 1 3.8\nS 2 2.2 1 51\nO 2 2.2 1 54 3 126\nO 2 2.1 4 92 3 95", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pb]\nS (1b) [O][W]S[W][O].[Pb].[Pb]\nO (1c) [W]O[W]\nW (1d) [O][W]([S])([S])([O])([O])[O]\nO (1d) [W]O[W]", "cif_p1": "data_PbWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWSO2\n_chemical_formula_sum 'Pb1 W1 S1 O2'\n_cell_volume 84.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.01 0.0 0.0 1.0\n W W1 1 0.52 0.5 0.5 1.0\n S S2 1 0.48 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2PbSW", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nPb\n0.01 0.00 0.00\nW\n0.52 0.50 0.50\nS\n0.48 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.124, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00749", "zmatrix": "Hf\nSb 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N][Hf]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_HfSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSbN3\n_chemical_formula_sum 'Hf1 Sb1 N3'\n_cell_volume 61.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN3Sb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.728, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00766", "zmatrix": "Cs\nCd 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cd]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[N].[N].[N].[N].[O]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsCdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCdN2O\n_chemical_formula_sum 'Cs1 Cd1 N2 O1'\n_cell_volume 84.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdCsN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.47100000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00777", "zmatrix": "Be\nRu 1 3.1\nN 1 1.8 2 55\nO 1 1.8 3 90 2 -45\nF 1 1.8 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N][Ru]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) [Be]F.[Be]\nN (1c) [Be][N][Be]\nO (1d) [Be]O[Be]\nBe (1d) [N][Be][O].[N].[O].[F].[F]", "cif_p1": "data_BeRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeRuNOF\n_chemical_formula_sum 'Be1 Ru1 N1 O1 F1'\n_cell_volume 45.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFNORu", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.32, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00778", "zmatrix": "Hf\nMn 1 3.1\nS 2 2.2 1 61\nO 2 2.1 1 45 3 -128\nO 2 2.2 3 66 4 96", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Mn]S([Mn][O])([Hf])([Hf])([Hf])[Hf]\nO (1c) [O][Mn@]12O[Mn@]([Hf]1)([Hf]2)[O]\nO (1d) [O][Mn](O[Mn]([S])[S])[O]\nMn (1d) [O][Mn]([S])([S])([O])([O])[O]", "cif_p1": "data_HfMnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMnSO2\n_chemical_formula_sum 'Hf1 Mn1 S1 O2'\n_cell_volume 67.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.85 0.0 0.0 1.0\n Mn Mn1 1 0.61 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.67 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "HfMnO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.85 0.00 0.00\nMn\n0.61 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.67 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.479, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00782", "zmatrix": "Sn\nHg 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_SnHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnHgNOF\n_chemical_formula_sum 'Sn1 Hg1 N1 O1 F1'\n_cell_volume 85.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNOSn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSn\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.131, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00785", "zmatrix": "Rb\nMo 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Mo].[Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [O][Mo](F)(F)([O])([O])[O]", "cif_p1": "data_RbMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbMoO2F\n_chemical_formula_sum 'Rb1 Mo1 O2 F1'\n_cell_volume 72.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoO2Rb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRb\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.266, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00786", "zmatrix": "Li\nTa 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nTa (1a) [O][Ta]([O])([O])([O])([O])[O]\nLi (1b) [Li].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Ta]O[Ta]", "cif_p1": "data_LiTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTaO3\n_chemical_formula_sum 'Li1 Ta1 O3'\n_cell_volume 65.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiO3Ta", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLi\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28600000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00792", "zmatrix": "Ti\nCr 1 3.4\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Cr].[Cr]\nN (1c) [Cr][N][Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr](F)(F)([O])([O])[N]", "cif_p1": "data_TiCrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCrNOF\n_chemical_formula_sum 'Ti1 Cr1 N1 O1 F1'\n_cell_volume 57.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNOTi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.00 0.00 0.00\nCr\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21100000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00793", "zmatrix": "Rb\nPt 1 3.7\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [N][Rb].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Pt].[Pt]\nN (1c) [Pt][N][Pt]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_RbPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPtNOF\n_chemical_formula_sum 'Rb1 Pt1 N1 O1 F1'\n_cell_volume 79.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPtRb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRb\n0.00 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.299, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00794", "zmatrix": "Al\nRe 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [O][Re]([O])([O])([O])([O])[O]\nAl (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Al]\nO (3d) [Re]O[Re]", "cif_p1": "data_AlReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlReO3\n_chemical_formula_sum 'Al1 Re1 O3'\n_cell_volume 59.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlO3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7510000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00795", "zmatrix": "Ni\nAg 1 3.3\nO 1 1.9 2 50\nO 1 1.9 2 50 3 132\nO 1 2.0 3 83 4 84", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [O][Ag]([O])([O])[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ni]O[Ni]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [O][Ni]O[Ni][O].[Ag].[Ag]", "cif_p1": "data_NiAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAgO3\n_chemical_formula_sum 'Ni1 Ag1 O3'\n_cell_volume 54.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.53 0.5 0.5 1.0\n Ag Ag0 1 0.03 0.0 0.0 1.0\n O O2 1 0.48 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AgNiO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNi\n0.53 0.50 0.50\nAg\n0.03 0.00 0.00\nO\n0.48 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.23099999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00801", "zmatrix": "Sb\nPt 1 3.4\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [O][Sb]([O])[O].[O].[O].[O]\nPt (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pt]\nO (3d) [Sb]O[Sb]", "cif_p1": "data_SbPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPtO3\n_chemical_formula_sum 'Sb1 Pt1 O3'\n_cell_volume 63.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3PtSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7090000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00809", "zmatrix": "Al\nBi 1 3.1\nN 1 2.1 2 45\nN 1 2.1 2 45 3 -169\nO 2 2.0 3 106 4 106", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nO (1b) [N][Bi]([N])[N].[O][Bi].[N]\nBi (1b) [N][Bi]([O])[N].[N].[N].[O]\nN (2c) [O][Bi][N]([Bi][O])([Al])[Al]", "cif_p1": "data_AlBiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBiN2O\n_chemical_formula_sum 'Al1 Bi1 N2 O1'\n_cell_volume 76.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.72 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n N N2 1 0.65 0.0 0.5 1.0\n N N3 1 0.65 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "AlBiN2O", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAl\n0.72 0.00 0.00\nBi\n0.50 0.50 0.50\nN\n0.65 0.00 0.50\nN\n0.65 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 1.221, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00810", "zmatrix": "Sc\nCd 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cd]\nSc (1b) [N][Sc]([O])([O])([N])([N])[N]\nO (1b) [Sc]O[Sc]\nN (2c) [Sc][N][Sc]", "cif_p1": "data_ScCdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCdN2O\n_chemical_formula_sum 'Sc1 Cd1 N2 O1'\n_cell_volume 73.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdN2OSc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.445, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00813", "zmatrix": "Tl\nMo 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 135\nF 2 2.1 1 54 4 -60", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Mo].[Mo]\nN (1c) [Mo][N][Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo](F)(F)([O])([O])[N]", "cif_p1": "data_TlMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlMoNOF\n_chemical_formula_sum 'Tl1 Mo1 N1 O1 F1'\n_cell_volume 72.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNOTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.00 0.00 0.00\nMo\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9150000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00831", "zmatrix": "Ge\nOs 1 3.6\nS 2 2.3 1 43\nO 2 2.2 1 44 3 161\nO 2 1.9 4 105 3 108", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [S][Ge][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Os]S([Os][O])([Ge])[Ge]\nO (1c) [O][Os]O[Os][O].[Ge].[Ge]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_GeOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeOsSO2\n_chemical_formula_sum 'Ge1 Os1 S1 O2'\n_cell_volume 79.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.12 0.0 0.0 1.0\n Os Os1 1 0.56 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "GeO2OsS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGe\n0.12 0.00 0.00\nOs\n0.56 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.81, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00839", "zmatrix": "Ca\nBe 1 3.1\nO 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [O][Be][O].[O].[O].[O].[O]\nO (2c) [Be]O[Be]", "cif_p1": "data_CaBeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 3.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBeO3\n_chemical_formula_sum 'Ca1 Be1 O3'\n_cell_volume 47.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.01 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeCaO3", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCa\n0.01 0.00 0.00\nBe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.503, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00842", "zmatrix": "Rb\nY 1 4.3\nS 2 2.5 1 54\nO 2 2.5 1 54 3 121\nO 2 2.5 1 54 3 -119", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [S][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [Y]S#[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y]([S])([S])([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_RbYSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 4.94\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbYSO2\n_chemical_formula_sum 'Rb1 Y1 S1 O2'\n_cell_volume 120.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Y Y1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2RbSY", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nRb\n0.00 0.00 0.00\nY\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.506, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00844", "zmatrix": "La\nCo 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La](F)(F)(F)(F)([O])([O])([O])([O])([N])([N])[N]\nF (1b) F[Co].[Co]\nN (1c) [Co][N][Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co](F)(F)([O])([O])[N]", "cif_p1": "data_LaCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCoNOF\n_chemical_formula_sum 'La1 Co1 N1 O1 F1'\n_cell_volume 62.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFLaNO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLa\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21000000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00853", "zmatrix": "Tl\nRu 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ru]\nN (1b) [Tl][N][Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [N][Tl]([O])[N].[O].[O].[O]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlRuNO2\n_chemical_formula_sum 'Tl1 Ru1 N1 O2'\n_cell_volume 75.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RuTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9250000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00854", "zmatrix": "Na\nV 1 3.5\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[V]\nF (1b) F[Na].[Na]\nO (1c) [Na]O[Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[O].[O].[O].[F].[F]", "cif_p1": "data_NaVO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaVO2F\n_chemical_formula_sum 'Na1 V1 O2 F1'\n_cell_volume 65.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n V V0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNaO2V", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNa\n0.51 0.50 0.50\nV\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21599999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00857", "zmatrix": "Y\nRh 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_YRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YRhNOF\n_chemical_formula_sum 'Y1 Rh1 N1 O1 F1'\n_cell_volume 67.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORhY", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nY\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.304, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00860", "zmatrix": "In\nRe 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nN (1b) [In][N][In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [N][In]([O])[N].[O].[O].[O]", "cif_p1": "data_InReNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InReNO2\n_chemical_formula_sum 'In1 Re1 N1 O2'\n_cell_volume 71.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InNO2Re", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8540000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00870", "zmatrix": "Cd\nAs 1 3.7\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Cd].[Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd](F)(F)([O])([O])[O]", "cif_p1": "data_CdAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAsO2F\n_chemical_formula_sum 'Cd1 As1 O2 F1'\n_cell_volume 79.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsCdFO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7070000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00875", "zmatrix": "Ga\nRu 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ga]\nN (1b) [Ru][N][Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_GaRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaRuNO2\n_chemical_formula_sum 'Ga1 Ru1 N1 O2'\n_cell_volume 60.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaNO2Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6600000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00880", "zmatrix": "Hf\nMg 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nN (1b) [Hf][N][Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_HfMgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMgNO2\n_chemical_formula_sum 'Hf1 Mg1 N1 O2'\n_cell_volume 69.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfMgNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.51 0.50 0.50\nMg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.372, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00885", "zmatrix": "K\nBa 1 4.0\nN 2 2.3 1 55\nO 2 2.3 3 90 1 -45\nO 2 2.3 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nK (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[K]\nN (1c) [Ba][N][Ba]\nBa (1d) [O][Ba][O].[N].[N].[O].[O]\nO (2e) [Ba]O[Ba]", "cif_p1": "data_KBaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBaNO2\n_chemical_formula_sum 'K1 Ba1 N1 O2'\n_cell_volume 101.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Ba Ba1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaKNO2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nK\n0.00 0.00 0.00\nBa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5880000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00891", "zmatrix": "La\nHf 1 3.7\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La](F)(F)(F)(F)([O])([O])([O])([O])([O])([O])[O]\nF (1b) F[Hf].[Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [O][Hf](F)(F)([O])([O])[O]", "cif_p1": "data_LaHfO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaHfO2F\n_chemical_formula_sum 'La1 Hf1 O2 F1'\n_cell_volume 78.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfLaO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLa\n0.00 0.00 0.00\nHf\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00892", "zmatrix": "As\nPd 1 3.4\nO 1 2.1 2 46\nO 1 1.8 3 102 2 123\nF 1 2.1 2 52 4 -63", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O][Pd][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][As]F.[O][As].[Pd].[Pd]\nO (1c) [As]O[As].[O].[O].[Pd].[Pd]\nAs (1d) [O][As](F)F.[O].[O].[O]\nO (1d) [O][As].[As]", "cif_p1": "data_AsPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPdO2F\n_chemical_formula_sum 'As1 Pd1 O2 F1'\n_cell_volume 69.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.52 0.5 0.5 1.0\n Pd Pd0 1 0.07 0.0 0.0 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.51 0.0 0.5 1.0\n", "composition": "AsFO2Pd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAs\n0.52 0.50 0.50\nPd\n0.07 0.00 0.00\nO\n0.41 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.51 0.00 0.50", "composition_energy": 0.527, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00894", "zmatrix": "Mn\nAu 1 3.0\nN 1 2.0 2 45\nN 1 2.0 2 45 3 162\nO 1 1.7 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N][Au]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Mn]O[Mn]\nMn (1b) [N][Mn]([O])([O])([N])([N])[N]\nN (2c) [O][Mn][N]([Mn][O])([Au])[Au]", "cif_p1": "data_MnAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAuN2O\n_chemical_formula_sum 'Mn1 Au1 N2 O1'\n_cell_volume 59.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.54 0.5 0.5 1.0\n Au Au0 1 0.22 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AuMnN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.54 0.50 0.50\nAu\n0.22 0.00 0.00\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.25, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00897", "zmatrix": "Cr\nAs 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[As]\nCr (1b) [N][Cr]([N])([N])([N])([N])[N]\nN (3c) [Cr][N][Cr]", "cif_p1": "data_CrAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAsN3\n_chemical_formula_sum 'Cr1 As1 N3'\n_cell_volume 54.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsCrN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.531, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00904", "zmatrix": "Y\nSn 1 3.4\nN 2 2.1 1 46\nN 2 2.1 1 46 3 150\nO 2 2.1 4 80 3 -81", "atoms_params": {}, "local_env": "P4mm\nY (1a) [N][Y]([O])([O])([N])([N])[N].[O].[O]\nSn (1b) [N][Sn]([O])([N])[N].[N].[O]\nO (1b) [Sn]O[Sn]\nN (2c) [Y][N]12[Sn]O[Y]2O[Sn]1", "cif_p1": "data_YSnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSnN2O\n_chemical_formula_sum 'Y1 Sn1 N2 O1'\n_cell_volume 72.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.18 0.0 0.0 1.0\n Sn Sn1 1 0.56 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "N2OSnY", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nY\n0.18 0.00 0.00\nSn\n0.56 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.837, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00905", "zmatrix": "Cd\nTe 1 3.7\nN 1 2.1 2 55\nO 1 2.1 2 55 3 120\nF 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pmmm\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1d) F[Cd].[Cd]\nN (1f) [Cd][N][Cd]\nO (1g) [Cd]O[Cd]\nCd (1h) [N][Cd](F)(F)([O])([O])[N]", "cif_p1": "data_CdTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdTeNOF\n_chemical_formula_sum 'Cd1 Te1 N1 O1 F1'\n_cell_volume 78.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFNOTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8050000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00916", "zmatrix": "Ga\nAu 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_GaAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAuO2F\n_chemical_formula_sum 'Ga1 Au1 O2 F1'\n_cell_volume 61.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFGaO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6240000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00924", "zmatrix": "Ba\nNa 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Na].[Na]\nN (1c) [Na][N][Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[N].[N].[O].[F].[F]", "cif_p1": "data_BaNaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNaNOF\n_chemical_formula_sum 'Ba1 Na1 N1 O1 F1'\n_cell_volume 87.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Na Na1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFNNaO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.00 0.00 0.00\nNa\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5730000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00928", "zmatrix": "Ta\nCu 1 3.1\nN 1 2.1 2 44\nO 1 1.9 3 100 2 107\nF 1 2.1 2 52 4 -62", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N][Cu][N].[F].[F]\nF (1b) [O][Ta]1[Cu][Ta]([Cu]1)([O])F\nN (1c) [O][Ta][N]([Ta][O])([Cu])[Cu]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta](F)F", "cif_p1": "data_TaCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCuNOF\n_chemical_formula_sum 'Ta1 Cu1 N1 O1 F1'\n_cell_volume 69.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.46 0.5 0.5 1.0\n Cu Cu0 1 0.22 0.0 0.0 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n F F2 1 0.54 0.0 0.5 1.0\n", "composition": "CuFNOTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.46 0.50 0.50\nCu\n0.22 0.00 0.00\nN\n0.38 0.50 0.00\nO\n0.93 0.50 0.50\nF\n0.54 0.00 0.50", "composition_energy": 0.265, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00931", "zmatrix": "Ca\nRh 1 3.5\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nN 1 2.0 3 47 4 55", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N][Rh]([N])([N])[N]\nCa (1b) [N][Ca][N].[N].[N].[N].[N]\nN (1b) [N][Ca][N][Ca].[N].[N].[N]\nN (2c) [N][Ca][N]([Ca][N])([Rh])[Rh]", "cif_p1": "data_CaRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaRhN3\n_chemical_formula_sum 'Ca1 Rh1 N3'\n_cell_volume 69.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.69 0.5 0.5 1.0\n Rh Rh0 1 0.22 0.0 0.0 1.0\n N N2 1 0.21 0.0 0.5 1.0\n N N3 1 0.21 0.5 0.0 1.0\n N N4 1 0.19 0.5 0.5 1.0\n", "composition": "CaN3Rh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.69 0.50 0.50\nRh\n0.22 0.00 0.00\nN\n0.21 0.00 0.50\nN\n0.21 0.50 0.00\nN\n0.19 0.50 0.50", "composition_energy": 0.498, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00940", "zmatrix": "Mn\nBe 1 2.7\nN 2 1.9 1 45\nN 2 1.9 1 45 3 -165\nO 1 1.7 3 105 4 105", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [N][Be][N].[N].[N]\nO (1b) [Mn]O[Mn]\nMn (1b) [N][Mn]([O])([O])([N])([N])[N]\nN (2c) [O][Mn][N]([Mn][O])([Be])[Be]", "cif_p1": "data_MnBeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnBeN2O\n_chemical_formula_sum 'Mn1 Be1 N2 O1'\n_cell_volume 52.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.53 0.5 0.5 1.0\n Be Be0 1 0.7 0.0 0.0 1.0\n N N2 1 0.67 0.0 0.5 1.0\n N N3 1 0.67 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n", "composition": "BeMnN2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMn\n0.53 0.50 0.50\nBe\n0.70 0.00 0.00\nN\n0.67 0.00 0.50\nN\n0.67 0.50 0.00\nO\n0.09 0.50 0.50", "composition_energy": 0.29600000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00951", "zmatrix": "Zr\nRe 1 3.1\nO 2 2.1 1 44\nO 2 2.1 1 44 3 170\nO 1 1.9 3 107 4 -106", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O][Re]([O])([O])[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (1b) [Zr]O[Zr]([O])([O])([O])[O]\nO (2c) [Re]O[Re].[O][Zr].[O][Zr]", "cif_p1": "data_ZrReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrReO3\n_chemical_formula_sum 'Zr1 Re1 O3'\n_cell_volume 72.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.48 0.5 0.5 1.0\n Re Re0 1 0.25 0.0 0.0 1.0\n O O2 1 0.33 0.0 0.5 1.0\n O O3 1 0.33 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "O3ReZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.48 0.50 0.50\nRe\n0.25 0.00 0.00\nO\n0.33 0.00 0.50\nO\n0.33 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.315, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00952", "zmatrix": "Cu\nW 1 3.4\nO 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[W]\nF (1b) F[Cu].[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu](F)(F)([O])([O])[O]", "cif_p1": "data_CuWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuWO2F\n_chemical_formula_sum 'Cu1 W1 O2 F1'\n_cell_volume 57.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFO2W", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.51 0.50 0.50\nW\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.242, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00958", "zmatrix": "Cs\nNi 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ni]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[N].[N].[N].[N].[O]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsNiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNiN2O\n_chemical_formula_sum 'Cs1 Ni1 N2 O1'\n_cell_volume 83.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CsN2NiO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.51 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.258, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00963", "zmatrix": "Be\nGa 1 3.0\nN 1 1.8 2 55\nO 1 1.8 2 55 3 120\nO 1 1.8 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ga]\nN (1c) [Be][N][Be]\nBe (1d) [O][Be][O].[N].[N].[O].[O]\nO (2e) [Be]O[Be]", "cif_p1": "data_BeGaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeGaNO2\n_chemical_formula_sum 'Be1 Ga1 N1 O2'\n_cell_volume 43.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeGaNO2", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.50 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6890000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00969", "zmatrix": "Co\nAu 1 3.0\nN 2 2.1 1 43\nO 1 2.1 2 55 3 149\nO 2 2.1 4 53 3 -79", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N][Co]([O])([O])[N]\nN (1b) [O][Au][N]([Au][O])([Co])[Co]\nO (1c) [O][Au]1[Co]2O[Co]1[Au]2[O]\nO (1d) [Au]O[Au]([N])[N].[O].[O]\nAu (1d) [N][Au]([O])([O])[N].[O].[O]", "cif_p1": "data_CoAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAuNO2\n_chemical_formula_sum 'Co1 Au1 N1 O2'\n_cell_volume 64.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.37 0.0 0.0 1.0\n Au Au1 1 0.63 0.5 0.5 1.0\n N N2 1 0.51 0.0 0.5 1.0\n O O3 1 0.26 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n", "composition": "AuCoNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCo\n0.37 0.00 0.00\nAu\n0.63 0.50 0.50\nN\n0.51 0.00 0.50\nO\n0.26 0.50 0.00\nO\n0.11 0.50 0.50", "composition_energy": 0.242, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-00971", "zmatrix": "Cd\nCu 1 3.4\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Cu].[Cu]\nN (1c) [Cu][N][Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [N][Cu](F)(F)([O])([O])[N]", "cif_p1": "data_CdCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdCuNOF\n_chemical_formula_sum 'Cd1 Cu1 N1 O1 F1'\n_cell_volume 62.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdCuFNO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCd\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.41200000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00980", "zmatrix": "Ga\nCo 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nN 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Co]\nN (1b) [Ga][N][Ga]\nGa (1b) [N][Ga]([N])[N].[N].[N].[N]\nN (2c) [Ga][N][Ga]", "cif_p1": "data_GaCoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCoN3\n_chemical_formula_sum 'Ga1 Co1 N3'\n_cell_volume 60.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CoGaN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6359999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-00994", "zmatrix": "Ti\nV 1 3.3\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 3 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [V][N][V]\nO (1c) [V]O[V]\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_TiVNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiVNO2\n_chemical_formula_sum 'Ti1 V1 N1 O2'\n_cell_volume 54.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2TiV", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nTi\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.222, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01009", "zmatrix": "Sn\nHg 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Hg].[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg](F)(F)([O])([O])[O]", "cif_p1": "data_SnHgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnHgO2F\n_chemical_formula_sum 'Sn1 Hg1 O2 F1'\n_cell_volume 83.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgO2Sn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSn\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.122, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01021", "zmatrix": "Hf\nSi 1 3.1\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nO 2 1.8 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nHf (1a) [N][Hf]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nO (1c) [Si]O[Si]\nSi (1d) [N][Si]([O])([O])([N])([N])[N]\nN (2e) [Si][N][Si]", "cif_p1": "data_HfSiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSiN2O\n_chemical_formula_sum 'Hf1 Si1 N2 O1'\n_cell_volume 46.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN2OSi", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nHf\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.40537864077669905, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01027", "zmatrix": "Ni\nHg 1 3.7\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nN (1b) [Hg][N][Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg]([O])([O])([O])([O])[N]", "cif_p1": "data_NiHgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiHgNO2\n_chemical_formula_sum 'Ni1 Hg1 N1 O2'\n_cell_volume 75.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "HgNNiO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNi\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.589, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01029", "zmatrix": "Tl\nPt 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Pt].[Pt]\nN (1c) [Pt][N][Pt]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_TlPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPtNOF\n_chemical_formula_sum 'Tl1 Pt1 N1 O1 F1'\n_cell_volume 75.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPtTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.00 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9390000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01030", "zmatrix": "Ca\nNb 1 3.4\nS 2 2.5 1 62\nO 1 2.3 2 43 3 -138\nO 3 2.3 1 48 4 -80", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O][Nb]([S])([S])[O]\nS (1b) [Nb]S[Nb].[O].[O]\nO (1c) [O][Ca]O[Ca][O].[Nb].[Nb]\nO (1d) [O][Ca]O[Ca].[O].[S].[S]\nCa (1d) [O][Ca][O].[O].[O]", "cif_p1": "data_CaNbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNbSO2\n_chemical_formula_sum 'Ca1 Nb1 S1 O2'\n_cell_volume 90.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.55 0.5 0.5 1.0\n Nb Nb0 1 0.3 0.0 0.0 1.0\n S S2 1 0.08 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "CaNbO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.55 0.50 0.50\nNb\n0.30 0.00 0.00\nS\n0.08 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.6910000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01044", "zmatrix": "Ti\nSn 1 3.5\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Ti].[Ti]\nO (1c) [Ti]O[Ti]\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiSnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSnO2F\n_chemical_formula_sum 'Ti1 Sn1 O2 F1'\n_cell_volume 68.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SnTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.754, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01057", "zmatrix": "Ca\nGa 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N][Ca][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ga].[Ga]\nN (1c) [Ga][N][Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [N][Ga]([O])[N].[O].[F].[F]", "cif_p1": "data_CaGaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGaNOF\n_chemical_formula_sum 'Ca1 Ga1 N1 O1 F1'\n_cell_volume 65.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFGaNO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8320000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01058", "zmatrix": "Ag\nHg 1 4.0\nS 2 2.3 1 54\nO 2 2.3 1 54 3 121\nO 2 2.3 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Ag]\nS (1b) [Hg]S[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg]([S])([S])([O])([O])[O]", "cif_p1": "data_AgHgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgHgSO2\n_chemical_formula_sum 'Ag1 Hg1 S1 O2'\n_cell_volume 99.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AgHgO2S", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nAg\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8150000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01060", "zmatrix": "Sb\nPb 1 3.5\nO 2 2.3 1 43\nO 2 2.3 1 43 3 170\nO 2 2.3 4 74 3 -74", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [O][Sb]([O])[O].[O].[O].[O].[O].[O]\nPb (1b) [O][Pb]([O])([O])[O].[O].[O]\nO (1b) [O][Pb]([O])([O])[O].[O][Pb]\nO (2c) [O][Pb]O[Pb][O].[Sb].[Sb]", "cif_p1": "data_SbPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPbO3\n_chemical_formula_sum 'Sb1 Pb1 O3'\n_cell_volume 84.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.19 0.0 0.0 1.0\n Pb Pb1 1 0.55 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "O3PbSb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSb\n0.19 0.00 0.00\nPb\n0.55 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 1.2920000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01061", "zmatrix": "K\nRh 1 3.5\nO 2 2.0 1 51\nO 2 2.0 1 51 3 130\nO 2 2.1 4 84 3 -84", "atoms_params": {}, "local_env": "P4mm\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]\nO (2c) [O][Rh]O[Rh]O[K].[K]", "cif_p1": "data_KRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRhO3\n_chemical_formula_sum 'K1 Rh1 O3'\n_cell_volume 65.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.01 0.0 0.0 1.0\n Rh Rh1 1 0.54 0.5 0.5 1.0\n O O2 1 0.48 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "KO3Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nK\n0.01 0.00 0.00\nRh\n0.54 0.50 0.50\nO\n0.48 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.268, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01069", "zmatrix": "Re\nBi 1 3.9\nO 2 2.3 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.3 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Bi].[Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[O].[F].[F]", "cif_p1": "data_ReBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReBiO2F\n_chemical_formula_sum 'Re1 Bi1 O2 F1'\n_cell_volume 92.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFO2Re", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRe\n0.00 0.00 0.00\nBi\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7540000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01073", "zmatrix": "Zn\nGe 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Zn].[Zn]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn](F)(F)([O])([O])[N]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZnGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnGeNOF\n_chemical_formula_sum 'Zn1 Ge1 N1 O1 F1'\n_cell_volume 65.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeNOZn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6820000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01080", "zmatrix": "La\nFe 1 3.4\nN 2 2.0 1 51\nN 2 2.0 1 51 3 129\nN 2 1.8 3 96 4 -96", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([N])([N])([N])([N])([N])([N])([N])([N])([N])([N])[N]\nN (1b) [Fe][N][Fe]\nFe (1b) [N][Fe]([N])([N])([N])([N])[N]\nN (2c) [Fe]1[N@@]2[La]3[N@]41[La]2[N@]3[Fe]4", "cif_p1": "data_LaFeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaFeN3\n_chemical_formula_sum 'La1 Fe1 N3'\n_cell_volume 58.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.01 0.0 0.0 1.0\n Fe Fe1 1 0.53 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "FeLaN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLa\n0.01 0.00 0.00\nFe\n0.53 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.23700000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01084", "zmatrix": "Mg\nSb 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mg]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nO (1b) [Sb]O[Sb]\nN (2c) [Sb][N][Sb]", "cif_p1": "data_MgSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSbN2O\n_chemical_formula_sum 'Mg1 Sb1 N2 O1'\n_cell_volume 63.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgN2OSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.758, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01091", "zmatrix": "Sc\nIn 1 3.3\nN 2 2.2 1 43\nO 2 2.0 3 104 1 -111\nF 2 2.2 1 42 3 174", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N][Sc](F)(F)[N].[O].[O].[O].[O]\nF (1b) [O][In]([Sc])[Sc].[O][In]F\nN (1c) [O][In][N]([In][O])([Sc])[Sc]\nO (1d) [N][In](F)[N].[O][In].[F]\nIn (1d) [N][In]([O])[N].[O].[F].[F]", "cif_p1": "data_ScInNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScInNOF\n_chemical_formula_sum 'Sc1 In1 N1 O1 F1'\n_cell_volume 77.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.85 0.0 0.0 1.0\n In In1 1 0.52 0.5 0.5 1.0\n N N3 1 0.65 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n F F2 1 0.69 0.0 0.5 1.0\n", "composition": "FInNOSc", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSc\n0.85 0.00 0.00\nIn\n0.52 0.50 0.50\nN\n0.65 0.50 0.00\nO\n0.05 0.50 0.50\nF\n0.69 0.00 0.50", "composition_energy": 0.7970000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01093", "zmatrix": "Fe\nMo 1 3.8\nS 2 2.3 1 40\nO 2 2.1 3 91 1 -32\nO 2 2.3 3 65 1 61", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [S][Fe][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Mo]S([Mo][O])([Fe])[Fe]\nO (1c) [O][Mo]O[Mo][O].[Fe].[Fe]\nO (1d) [Mo]O[Mo]([S])[S]\nMo (1d) [O][Mo]([S])([S])([O])([O])[O]", "cif_p1": "data_FeMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeMoSO2\n_chemical_formula_sum 'Fe1 Mo1 S1 O2'\n_cell_volume 74.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.02 0.0 0.0 1.0\n Mo Mo1 1 0.57 0.5 0.5 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "FeMoO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nFe\n0.02 0.00 0.00\nMo\n0.57 0.50 0.50\nS\n0.33 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.463, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01094", "zmatrix": "Sr\nIn 1 3.8\nN 2 2.2 1 55\nN 2 2.2 1 55 3 120\nO 2 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [In]O[In]\nIn (1b) [N][In]([O])[N].[N].[N].[O]\nN (2c) [In][N][In]", "cif_p1": "data_SrInN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrInN2O\n_chemical_formula_sum 'Sr1 In1 N2 O1'\n_cell_volume 81.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InN2OSr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.032, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01097", "zmatrix": "Re\nSn 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sn]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re]([O])([O])([O])([O])[N]\nO (2e) [Re]O[Re]", "cif_p1": "data_ReSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReSnNO2\n_chemical_formula_sum 'Re1 Sn1 N1 O2'\n_cell_volume 62.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2ReSn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8220000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01099", "zmatrix": "Hf\nZr 1 3.2\nS 1 2.4 2 55\nO 1 2.2 2 45 3 -139\nO 1 2.5 3 68 4 94", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O][Zr]([S])([S])[O]\nS (1b) [O][Hf@]12[Zr]3[S@@]42[Zr]1[Hf@@]34[O]\nO (1c) [O][Hf]O[Hf][O].[Zr].[Zr]\nO (1d) [Hf]O[Hf]([S])[S]\nHf (1d) [O][Hf]([S])([S])([O])([O])[O]", "cif_p1": "data_HfZrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfZrSO2\n_chemical_formula_sum 'Hf1 Zr1 S1 O2'\n_cell_volume 88.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.62 0.5 0.5 1.0\n Zr Zr0 1 0.76 0.0 0.0 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.66 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "HfO2SZr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nHf\n0.62 0.50 0.50\nZr\n0.76 0.00 0.00\nS\n0.42 0.00 0.50\nO\n0.66 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.535, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01105", "zmatrix": "Cu\nHg 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Cu].[Cu]\nN (1c) [Cu][N][Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [N][Cu](F)(F)([O])([O])[N]", "cif_p1": "data_CuHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuHgNOF\n_chemical_formula_sum 'Cu1 Hg1 N1 O1 F1'\n_cell_volume 64.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFHgNO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCu\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5690000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01107", "zmatrix": "Ru\nPt 1 3.5\nS 2 2.3 1 40\nO 1 2.1 2 53 3 153\nO 1 1.9 4 91 3 114", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [S][Pt][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Ru]S([Ru][O])([Pt])[Pt]\nO (1c) [O][Ru]O[Ru][O].[Pt].[Pt]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]([S])[S]", "cif_p1": "data_RuPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuPtSO2\n_chemical_formula_sum 'Ru1 Pt1 S1 O2'\n_cell_volume 75.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.55 0.5 0.5 1.0\n Pt Pt0 1 0.1 0.0 0.0 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.54 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2PtRuS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRu\n0.55 0.50 0.50\nPt\n0.10 0.00 0.00\nS\n0.32 0.00 0.50\nO\n0.54 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.53, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01117", "zmatrix": "In\nOs 1 3.1\nN 2 2.1 1 48\nN 2 2.1 1 48 3 146\nO 1 2.2 3 65 4 67", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N]\nO (1b) [In]O[In]([N])[N].[N].[N]\nIn (1b) [N][In]([O])[O].[N].[N].[N]\nN (2c) [O][In][N]([In][O])([Os])[Os]", "cif_p1": "data_InOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InOsN2O\n_chemical_formula_sum 'In1 Os1 N2 O1'\n_cell_volume 70.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.55 0.5 0.5 1.0\n Os Os0 1 0.31 0.0 0.0 1.0\n N N2 1 0.32 0.0 0.5 1.0\n N N3 1 0.32 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "InN2OOs", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIn\n0.55 0.50 0.50\nOs\n0.31 0.00 0.00\nN\n0.32 0.00 0.50\nN\n0.32 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.8340000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01119", "zmatrix": "Ca\nTe 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nTe (1b) [N][Te][N].[N].[N].[N].[N]\nN (3c) [Te][N][Te]", "cif_p1": "data_CaTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTeN3\n_chemical_formula_sum 'Ca1 Te1 N3'\n_cell_volume 65.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN3Te", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.843, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01124", "zmatrix": "Ba\nOs 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Ba].[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[F].[F]", "cif_p1": "data_BaOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaOsO2F\n_chemical_formula_sum 'Ba1 Os1 O2 F1'\n_cell_volume 115.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFO2Os", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.571, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01132", "zmatrix": "Tl\nMo 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Mo].[Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [O][Mo](F)(F)([O])([O])[O]", "cif_p1": "data_TlMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlMoO2F\n_chemical_formula_sum 'Tl1 Mo1 O2 F1'\n_cell_volume 72.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoO2Tl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9060000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01134", "zmatrix": "Zr\nTa 1 3.1\nN 2 2.1 1 44\nN 2 2.1 1 44 3 175\nO 1 1.9 3 107 4 -106", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])[N]\nZr (1b) [N][Zr]([O])([O])([N])([N])[N]\nO (1b) [Zr]O[Zr]([N])([N])([N])[N]\nN (2c) [O][Zr][N]([Zr][O])([Ta])[Ta]", "cif_p1": "data_ZrTaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTaN2O\n_chemical_formula_sum 'Zr1 Ta1 N2 O1'\n_cell_volume 71.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.53 0.5 0.5 1.0\n Ta Ta0 1 0.25 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "N2OTaZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.53 0.50 0.50\nTa\n0.25 0.00 0.00\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.34800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01135", "zmatrix": "Tl\nFe 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Tl].[Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [O][Tl]([O])[O].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlFeO2F\n_chemical_formula_sum 'Tl1 Fe1 O2 F1'\n_cell_volume 80.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeO2Tl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8630000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01136", "zmatrix": "Sr\nCa 1 3.9\nO 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sr]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[O].[O].[F].[F]", "cif_p1": "data_SrCaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCaO2F\n_chemical_formula_sum 'Sr1 Ca1 O2 F1'\n_cell_volume 90.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFO2Sr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.00 0.00 0.00\nCa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.643, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01140", "zmatrix": "Ru\nRu 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Ru].[Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [O][Ru](F)(F)([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_Ru2O2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ru2O2F\n_chemical_formula_sum 'Ru2 O2 F1'\n_cell_volume 65.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2Ru2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRu\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.282, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01144", "zmatrix": "Cu\nTe 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nCu (1a) [O][Cu]([O])([O])([O])([O])[O]\nTe (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nO (3d) [Cu]O[Cu]", "cif_p1": "data_CuTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuTeO3\n_chemical_formula_sum 'Cu1 Te1 O3'\n_cell_volume 57.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuO3Te", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.583, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01150", "zmatrix": "Sb\nSb 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sb]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_Sb2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2N3\n_chemical_formula_sum 'Sb2 N3'\n_cell_volume 67.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3Sb2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSb\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.105, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01156", "zmatrix": "Zn\nMo 1 3.1\nO 1 2.0 2 44\nO 1 2.0 2 44 3 -164\nO 1 1.8 3 104 4 104", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [O][Mo]([O])([O])[O].[O].[O].[O].[O]\nZn (1b) [O][Zn]([O])([O])([O])([O])[O]\nO (1b) [Zn]O[Zn]([O])([O])([O])[O]\nO (2c) [O][Zn]O[Zn][O].[Mo].[Mo]", "cif_p1": "data_ZnMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnMoO3\n_chemical_formula_sum 'Zn1 Mo1 O3'\n_cell_volume 60.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.49 0.5 0.5 1.0\n Mo Mo0 1 0.85 0.0 0.0 1.0\n O O2 1 0.61 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "MoO3Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.49 0.50 0.50\nMo\n0.85 0.00 0.00\nO\n0.61 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.36, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01167", "zmatrix": "Be\nRu 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ru].[Ru]\nN (1c) [Ru][N][Ru]\nRu (1d) [N][Ru](F)(F)([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_BeRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeRuNOF\n_chemical_formula_sum 'Be1 Ru1 N1 O1 F1'\n_cell_volume 63.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFNORu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBe\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.32, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01178", "zmatrix": "Al\nV 1 3.2\nO 1 1.9 2 54\nO 1 1.9 3 89 2 -46\nF 1 1.9 3 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O][V]([O])([O])([O])([O])[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Al].[Al].[V].[V]\nO (1c) [Al]O[Al].[V].[V]\nO (1d) [Al]O[Al]\nAl (1d) [O][Al](F)(F)([O])([O])[O]", "cif_p1": "data_AlVO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlVO2F\n_chemical_formula_sum 'Al1 V1 O2 F1'\n_cell_volume 52.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.51 0.5 0.5 1.0\n V V0 1 0.01 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.52 0.0 0.5 1.0\n", "composition": "AlFO2V", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nAl\n0.51 0.50 0.50\nV\n0.01 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.52 0.00 0.50", "composition_energy": 0.6910000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01187", "zmatrix": "Te\nMo 1 3.3\nN 2 2.1 1 43\nN 2 2.1 1 43 3 -167\nO 2 1.8 4 106 3 -105", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [N][Te][N].[N].[N].[O].[O].[O].[O]\nO (1b) [Mo]O[Mo]\nMo (1b) [N][Mo]([O])([O])([N])([N])[N]\nN (2c) [O][Mo][N]([Mo][O])([Te])[Te]", "cif_p1": "data_TeMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeMoN2O\n_chemical_formula_sum 'Te1 Mo1 N2 O1'\n_cell_volume 68.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.84 0.0 0.0 1.0\n Mo Mo1 1 0.47 0.5 0.5 1.0\n N N2 1 0.61 0.0 0.5 1.0\n N N3 1 0.61 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "MoN2OTe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTe\n0.84 0.00 0.00\nMo\n0.47 0.50 0.50\nN\n0.61 0.00 0.50\nN\n0.61 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.6520000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01199", "zmatrix": "Rb\nV 1 3.6\nN 2 2.0 1 53\nN 2 2.0 1 53 3 125\nO 2 1.9 3 93 4 -93", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nV (1b) [N][V]([O])([O])([N])([N])[N]\nO (1b) [V]O[V]\nN (2c) [V][N][V]", "cif_p1": "data_RbVN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbVN2O\n_chemical_formula_sum 'Rb1 V1 N2 O1'\n_cell_volume 66.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n V V1 1 0.53 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "N2ORbV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRb\n0.00 0.00 0.00\nV\n0.53 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.254, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01201", "zmatrix": "Os\nPd 1 3.1\nO 2 2.1 1 44\nO 2 2.1 1 44 3 168\nO 2 2.0 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [O][Os]([O])([O])[O].[O].[O].[O].[O]\nPd (1b) [O][Pd]([O])([O])([O])([O])[O]\nO (1b) [Pd]O[Pd]([O])([O])([O])[O]\nO (2c) [O][Pd]O[Pd][O].[Os].[Os]", "cif_p1": "data_OsPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPdO3\n_chemical_formula_sum 'Os1 Pd1 O3'\n_cell_volume 65.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.15 0.0 0.0 1.0\n Pd Pd1 1 0.46 0.5 0.5 1.0\n O O2 1 0.35 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "O3OsPd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nOs\n0.15 0.00 0.00\nPd\n0.46 0.50 0.50\nO\n0.35 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.265, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01203", "zmatrix": "Hf\nGa 1 3.7\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ga]\nHf (1b) [N][Hf]([N])([N])([N])([N])[N]\nN (3c) [Hf][N][Hf]", "cif_p1": "data_HfGaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGaN3\n_chemical_formula_sum 'Hf1 Ga1 N3'\n_cell_volume 79.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.5 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GaHfN3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.50 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.694, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01204", "zmatrix": "Ta\nW 1 3.1\nN 2 2.1 1 44\nO 2 2.0 3 101 1 -109\nF 4 2.2 2 66 1 45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]=[N].[F].[F].[F].[F]\nF (1b) [O][W]1[Ta][W]([Ta]1)([O])F.[Ta].[Ta]\nN (1c) [O][W][N]([W][O])([Ta])[Ta]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [N][W](O[W](F)F)[N]", "cif_p1": "data_TaWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaWNOF\n_chemical_formula_sum 'Ta1 W1 N1 O1 F1'\n_cell_volume 66.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.86 0.0 0.0 1.0\n W W1 1 0.59 0.5 0.5 1.0\n N N3 1 0.68 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n F F2 1 0.31 0.0 0.5 1.0\n", "composition": "FNOTaW", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.86 0.00 0.00\nW\n0.59 0.50 0.50\nN\n0.68 0.50 0.00\nO\n0.10 0.50 0.50\nF\n0.31 0.00 0.50", "composition_energy": 0.327, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01211", "zmatrix": "Mn\nCr 1 3.2\nO 2 2.0 1 47\nO 2 1.9 3 99 1 -123\nF 2 2.0 1 51 4 65", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O][Mn][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Cr]1[Mn][Cr][Mn]1\nO (1c) [O][Cr@]12O[Cr@]([Mn]1)([Mn]2)[O]\nO (1d) [Cr]O[Cr]([O])[O]\nCr (1d) [O][Cr](F)(F)([O])([O])[O]", "cif_p1": "data_MnCrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCrO2F\n_chemical_formula_sum 'Mn1 Cr1 O2 F1'\n_cell_volume 61.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.92 0.0 0.0 1.0\n Cr Cr1 1 0.51 0.5 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.53 0.0 0.5 1.0\n", "composition": "CrFMnO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.92 0.00 0.00\nCr\n0.51 0.50 0.50\nO\n0.59 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.53 0.00 0.50", "composition_energy": 0.198, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01212", "zmatrix": "Sr\nAg 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ag].[Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [O][Ag](F)(F)([O])([O])[O]", "cif_p1": "data_SrAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAgO2F\n_chemical_formula_sum 'Sr1 Ag1 O2 F1'\n_cell_volume 78.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFO2Sr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.44099999999999995, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01220", "zmatrix": "Re\nRh 1 3.1\nO 2 2.1 1 44\nO 2 2.1 1 44 3 174\nO 2 2.0 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O][Re]([O])([O])[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]([O])([O])([O])[O]\nO (2c) [O][Rh]O[Rh][O].[Re].[Re]", "cif_p1": "data_ReRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReRhO3\n_chemical_formula_sum 'Re1 Rh1 O3'\n_cell_volume 66.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.19 0.0 0.0 1.0\n Rh Rh1 1 0.46 0.5 0.5 1.0\n O O2 1 0.34 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "O3ReRh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.19 0.00 0.00\nRh\n0.46 0.50 0.50\nO\n0.34 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.299, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01222", "zmatrix": "Ir\nAu 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Au].[Au]\nN (1c) [Au][N][Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au](F)(F)([O])([O])[N]", "cif_p1": "data_IrAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrAuNOF\n_chemical_formula_sum 'Ir1 Au1 N1 O1 F1'\n_cell_volume 72.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFIrNO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIr\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.291, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01226", "zmatrix": "Na\nGe 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nN (1b) [Na][N][Na]\nO (1c) [Na]O[Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[N].[N].[O].[O].[O]", "cif_p1": "data_NaGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaGeNO2\n_chemical_formula_sum 'Na1 Ge1 N1 O2'\n_cell_volume 74.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GeNNaO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.5980000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01228", "zmatrix": "Al\nMo 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nMo (1a) [O][Mo]([O])([O])([O])([O])[O]\nAl (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Al]\nO (3d) [Mo]O[Mo]", "cif_p1": "data_AlMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlMoO3\n_chemical_formula_sum 'Al1 Mo1 O3'\n_cell_volume 63.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlMoO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAl\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7410000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01230", "zmatrix": "Nb\nCd 1 3.7\nS 1 2.4 2 71\nO 1 2.2 2 55 3 -103\nO 1 1.8 4 93 2 47", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [S][Cd][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Nb]S([Nb][O])([Cd])[Cd]\nO (1c) [Nb]O[Nb].[Cd].[Cd]\nO (1d) [Nb]O[Nb]\nNb (1d) [O][Nb]([S])([S])([O])([O])[O]", "cif_p1": "data_NbCdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCdSO2\n_chemical_formula_sum 'Nb1 Cd1 S1 O2'\n_cell_volume 84.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.55 0.5 0.5 1.0\n Cd Cd0 1 0.99 0.0 0.0 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "CdNbO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNb\n0.55 0.50 0.50\nCd\n0.99 0.00 0.00\nS\n0.33 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.681, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01232", "zmatrix": "Co\nGe 1 3.3\nS 1 2.1 2 45\nO 2 2.2 1 43 3 -173\nO 2 1.8 4 106 3 114", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O][Co]([S])([S])[O]\nS (1b) [Co]S([Ge])([Ge])[Co].[O].[O]\nO (1c) [Ge]O[Ge].[O].[O].[Co].[Co]\nGe (1d) [O][Ge]([S])([O])[O].[O].[S]\nO (1d) [O][Ge].[Ge]", "cif_p1": "data_CoGeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoGeSO2\n_chemical_formula_sum 'Co1 Ge1 S1 O2'\n_cell_volume 74.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.23 0.0 0.0 1.0\n Ge Ge1 1 0.56 0.5 0.5 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CoGeO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCo\n0.23 0.00 0.00\nGe\n0.56 0.50 0.50\nS\n0.33 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.7870000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01233", "zmatrix": "As\nPt 1 3.1\nN 2 2.0 1 45\nN 2 2.0 1 45 3 161\nO 2 1.9 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [N][As]([N])[N].[N].[O].[O].[O].[O]\nPt (1b) [N][Pt]([O])([O])([N])([N])[N]\nO (1b) [Pt]O[Pt]([N])([N])([N])[N]\nN (2c) [O][Pt][N]([Pt][O])([As])[As]", "cif_p1": "data_AsPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPtN2O\n_chemical_formula_sum 'As1 Pt1 N2 O1'\n_cell_volume 63.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.19 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AsN2OPt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAs\n0.19 0.00 0.00\nPt\n0.50 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.587, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01235", "zmatrix": "Y\nHg 1 3.9\nN 1 2.3 2 55\nN 1 2.3 2 55 3 120\nN 1 2.3 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hg]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_YHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YHgN3\n_chemical_formula_sum 'Y1 Hg1 N3'\n_cell_volume 92.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3Y", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nY\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6639999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01247", "zmatrix": "Rb\nAg 1 4.1\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Rb].[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgO2F\n_chemical_formula_sum 'Rb1 Ag1 O2 F1'\n_cell_volume 103.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFO2Rb", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nRb\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.246, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01262", "zmatrix": "Rb\nNi 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 3 90 1 44", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[N].[N].[N].[N].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ni].[Ni]\nN (1c) [Ni][N][Ni]\nNi (1d) [N][Ni](F)(F)([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_RbNiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNiNOF\n_chemical_formula_sum 'Rb1 Ni1 N1 O1 F1'\n_cell_volume 71.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNiORb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23399999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01265", "zmatrix": "Ru\nAu 1 3.5\nN 1 2.0 2 55\nO 1 2.0 2 55 3 120\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Ru].[Ru]\nN (1c) [Ru][N][Ru]\nRu (1d) [N][Ru](F)(F)([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_RuAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuAuNOF\n_chemical_formula_sum 'Ru1 Au1 N1 O1 F1'\n_cell_volume 66.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFNORu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRu\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.274, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01269", "zmatrix": "Fe\nRu 1 3.0\nN 1 1.9 2 45\nN 1 1.9 2 45 3 154\nN 1 1.7 3 103 4 -102", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Fe][N][Fe]\nFe (1b) [N][Fe]([N])([N])([N])([N])[N]\nN (2c) [N][Fe][N]([Fe][N])([Ru])[Ru]", "cif_p1": "data_FeRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeRuN3\n_chemical_formula_sum 'Fe1 Ru1 N3'\n_cell_volume 50.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.1 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n N N4 1 0.95 0.5 0.5 1.0\n", "composition": "FeN3Ru", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nFe\n0.51 0.50 0.50\nRu\n0.10 0.00 0.00\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nN\n0.95 0.50 0.50", "composition_energy": 0.276, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01283", "zmatrix": "Sn\nSb 1 4.1\nS 2 2.5 1 42\nO 2 2.3 1 53 3 142\nO 2 1.9 4 94 3 110", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [S][Sn][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Sn]S([Sb])([Sb])[Sn].[O].[O]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb]([O])[O].[O].[S].[S]\nO (1d) [O][Sb].[Sb]", "cif_p1": "data_SnSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnSbSO2\n_chemical_formula_sum 'Sn1 Sb1 S1 O2'\n_cell_volume 97.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.04 0.0 0.0 1.0\n Sb Sb1 1 0.57 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2SSbSn", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSn\n0.04 0.00 0.00\nSb\n0.57 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.4100000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01284", "zmatrix": "Y\nTi 1 3.7\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ti]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_YTiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTiN3\n_chemical_formula_sum 'Y1 Ti1 N3'\n_cell_volume 78.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Ti Ti0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3TiY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.50 0.50 0.50\nTi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29600000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01289", "zmatrix": "K\nBe 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KBeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBeO2F\n_chemical_formula_sum 'K1 Be1 O2 F1'\n_cell_volume 97.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFKO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nBe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.29, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01291", "zmatrix": "La\nHf 1 3.8\nN 2 2.2 1 53\nN 2 2.2 1 53 3 -124\nO 1 2.2 3 47 4 -56", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [N][Hf]([N])([N])[N]\nO (1b) [La]O[La]([N])([N])([N])[N]\nLa (1b) [N][La]([O])([O])([N])([N])[N]\nN (2c) [O][La][N]([La][O])([Hf])[Hf]", "cif_p1": "data_LaHfN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaHfN2O\n_chemical_formula_sum 'La1 Hf1 N2 O1'\n_cell_volume 86.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.14 0.5 0.5 1.0\n Hf Hf0 1 0.62 0.0 0.0 1.0\n N N2 1 0.61 0.0 0.5 1.0\n N N3 1 0.61 0.5 0.0 1.0\n O O4 1 0.64 0.5 0.5 1.0\n", "composition": "HfLaN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.14 0.50 0.50\nHf\n0.62 0.00 0.00\nN\n0.61 0.00 0.50\nN\n0.61 0.50 0.00\nO\n0.64 0.50 0.50", "composition_energy": 0.28700000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01305", "zmatrix": "K\nRh 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Rh]\nN (1b) [K][N][K]\nK (1b) [N][K].[N].[N].[N].[N].[N]\nN (2c) [K][N][K]", "cif_p1": "data_KRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRhN3\n_chemical_formula_sum 'K1 Rh1 N3'\n_cell_volume 71.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "KN3Rh", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29500000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01312", "zmatrix": "Mo\nPd 1 3.1\nO 2 2.1 1 45\nO 2 2.1 1 45 3 162\nO 2 2.0 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [O][Mo]([O])([O])[O].[O].[O].[O].[O]\nPd (1b) [O][Pd]([O])([O])([O])([O])[O]\nO (1b) [Pd]O[Pd]([O])([O])([O])[O]\nO (2c) [O][Pd]O[Pd][O].[Mo].[Mo]", "cif_p1": "data_MoPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPdO3\n_chemical_formula_sum 'Mo1 Pd1 O3'\n_cell_volume 66.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.18 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n O O2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "MoO3Pd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMo\n0.18 0.00 0.00\nPd\n0.50 0.50 0.50\nO\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01314", "zmatrix": "As\nRh 1 3.3\nO 1 2.2 2 44\nO 1 1.8 3 104 2 115\nF 1 2.1 2 50 4 -66", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O][Rh][O].[O].[O].[O].[O].[F].[F]\nF (1b) [O][As]F.[O][As].[Rh].[Rh]\nO (1c) [As]O[As].[O].[O].[Rh].[Rh]\nAs (1d) [O][As](F)F.[O].[O].[O]\nO (1d) [O][As].[As]", "cif_p1": "data_AsRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsRhO2F\n_chemical_formula_sum 'As1 Rh1 O2 F1'\n_cell_volume 73.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.13 0.0 0.0 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.92 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "AsFO2Rh", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAs\n0.50 0.50 0.50\nRh\n0.13 0.00 0.00\nO\n0.37 0.50 0.00\nO\n0.92 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.532, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01324", "zmatrix": "Li\nBe 1 3.1\nO 1 1.8 2 54\nO 1 1.8 2 54 3 121\nO 1 1.8 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li]O[Li]", "cif_p1": "data_LiBeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBeO3\n_chemical_formula_sum 'Li1 Be1 O3'\n_cell_volume 44.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeLiO3", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nLi\n0.51 0.50 0.50\nBe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29000000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01326", "zmatrix": "Mg\nAl 1 3.2\nO 2 1.8 1 55\nO 2 1.8 3 90 1 -45\nO 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nMg (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nO (3d) [Al]O[Al]", "cif_p1": "data_MgAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAlO3\n_chemical_formula_sum 'Mg1 Al1 O3'\n_cell_volume 50.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlMgO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMg\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.796, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01332", "zmatrix": "Ga\nRu 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Ga].[Ga]\nN (1c) [Ga][N][Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [N][Ga]([O])[N].[O].[F].[F]", "cif_p1": "data_GaRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaRuNOF\n_chemical_formula_sum 'Ga1 Ru1 N1 O1 F1'\n_cell_volume 62.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaNORu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6500000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01333", "zmatrix": "Y\nW 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nY (1a) [N][Y]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nW (1b) [N][W]([O])([O])([N])([N])[N]\nO (1b) [W]O[W]\nN (2c) [W][N][W]", "cif_p1": "data_YWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YWN2O\n_chemical_formula_sum 'Y1 W1 N2 O1'\n_cell_volume 64.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OWY", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nY\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.337, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01336", "zmatrix": "Zn\nMo 1 3.6\nS 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [S][Mo]([S])([S])[S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Zn]S[Zn]\nO (1c) [Zn]O[Zn]\nZn (1d) [O][Zn]([S])([S])([O])([O])[O]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZnMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnMoSO2\n_chemical_formula_sum 'Zn1 Mo1 S1 O2'\n_cell_volume 72.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoO2SZn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZn\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5740000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01341", "zmatrix": "Cd\nGe 1 3.7\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Cd].[Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd](F)(F)([O])([O])[O]", "cif_p1": "data_CdGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGeO2F\n_chemical_formula_sum 'Cd1 Ge1 O2 F1'\n_cell_volume 78.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFGeO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7770000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01342", "zmatrix": "Zr\nFe 1 3.0\nN 2 2.1 1 46\nN 2 2.1 1 46 3 164\nO 1 1.9 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N][Fe]([N])([N])[N]\nZr (1b) [N][Zr]([O])([O])([N])([N])[N]\nO (1b) [Zr]O[Zr]([N])([N])([N])[N]\nN (2c) [O][Zr][N]([Zr][O])([Fe])[Fe]", "cif_p1": "data_ZrFeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrFeN2O\n_chemical_formula_sum 'Zr1 Fe1 N2 O1'\n_cell_volume 68.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.36 0.5 0.5 1.0\n Fe Fe0 1 0.21 0.0 0.0 1.0\n N N2 1 0.23 0.0 0.5 1.0\n N N3 1 0.23 0.5 0.0 1.0\n O O4 1 0.82 0.5 0.5 1.0\n", "composition": "FeN2OZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.36 0.50 0.50\nFe\n0.21 0.00 0.00\nN\n0.23 0.00 0.50\nN\n0.23 0.50 0.00\nO\n0.82 0.50 0.50", "composition_energy": 0.28, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01344", "zmatrix": "La\nAl 1 4.0\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Al]\nO (1b) [La]O[La]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [La]O[La]", "cif_p1": "data_LaAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaAlO3\n_chemical_formula_sum 'La1 Al1 O3'\n_cell_volume 96.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlLaO3", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLa\n0.50 0.50 0.50\nAl\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7020000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01360", "zmatrix": "Be\nOs 1 2.8\nO 1 1.8 2 47\nO 1 1.8 2 47 3 149\nO 1 1.6 3 98 4 -98", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [O][Os]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [O][Be][O].[O].[O].[O].[O]\nO (2c) [O][Be]O[Be][O].[Os].[Os]", "cif_p1": "data_BeOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeOsO3\n_chemical_formula_sum 'Be1 Os1 O3'\n_cell_volume 45.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.52 0.5 0.5 1.0\n Os Os0 1 0.15 0.0 0.0 1.0\n O O2 1 0.44 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BeO3Os", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.52 0.50 0.50\nOs\n0.15 0.00 0.00\nO\n0.44 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.302, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01373", "zmatrix": "Ga\nFe 1 2.9\nN 2 2.0 1 44\nO 1 2.0 2 44 3 -179\nO 1 1.9 4 100 3 104", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N][Fe]([O])([O])[N]\nN (1b) [O][Ga][N]([Ga][O])([Fe])[Fe]\nO (1c) [O][Ga]O[Ga][O].[Fe].[Fe]\nO (1d) [N][Ga]([O])[O].[O][Ga].[N]\nGa (1d) [O][Ga]([O])[O].[N].[N].[O]", "cif_p1": "data_GaFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaFeNO2\n_chemical_formula_sum 'Ga1 Fe1 N1 O2'\n_cell_volume 60.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.49 0.5 0.5 1.0\n Fe Fe0 1 0.28 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "FeGaNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.49 0.50 0.50\nFe\n0.28 0.00 0.00\nN\n0.36 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.617, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01375", "zmatrix": "Co\nPb 1 3.4\nS 1 2.3 2 56\nO 2 2.3 1 44 3 -149\nO 2 2.3 3 52 4 80", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [S][Co][S].[O].[O]\nS (1b) [O][Pb]S([Pb][O])([Co])[Co]\nO (1c) [O][Pb]O[Pb][O].[Co].[Co]\nPb (1d) [O][Pb]([O])([O])[O].[S].[S]\nO (1d) [Pb]O[Pb]([S])([O])[O].[S]", "cif_p1": "data_CoPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPbSO2\n_chemical_formula_sum 'Co1 Pb1 S1 O2'\n_cell_volume 94.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.29 0.0 0.0 1.0\n Pb Pb1 1 0.56 0.5 0.5 1.0\n S S2 1 0.17 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "CoO2PbS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCo\n0.29 0.00 0.00\nPb\n0.56 0.50 0.50\nS\n0.17 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 1.0710000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01381", "zmatrix": "Ta\nGe 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ge]\nTa (1b) [N][Ta]([N])([N])([N])([N])[N]\nN (1b) [Ta][N][Ta]\nN (2c) [Ta][N][Ta]", "cif_p1": "data_TaGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaGeN3\n_chemical_formula_sum 'Ta1 Ge1 N3'\n_cell_volume 70.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN3Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.667, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01390", "zmatrix": "Ti\nAs 1 3.2\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTi (1a) [N][Ti]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_TiAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAsN3\n_chemical_formula_sum 'Ti1 As1 N3'\n_cell_volume 51.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsN3Ti", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nTi\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.533, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01398", "zmatrix": "In\nAg 1 3.8\nN 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nF 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "Pmmm\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1d) F[In].[In]\nN (1f) [In][N][In]\nO (1g) [In]O[In]\nIn (1h) [O][In](F)F.[N].[N].[O]", "cif_p1": "data_InAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAgNOF\n_chemical_formula_sum 'In1 Ag1 N1 O1 F1'\n_cell_volume 82.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFInNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8140000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01400", "zmatrix": "Ta\nMo 1 3.0\nS 2 2.4 1 53\nO 1 2.1 2 45 3 -150\nO 2 2.0 4 83 1 -95", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([S])([S])[O]\nS (1b) [O][Mo@]12[Ta]3[S@@]42[Ta]1[Mo@@]34[O]\nO (1c) [O][Mo]1[Ta]2O[Ta]1[Mo]2[O]\nO (1d) [O][Mo](O[Mo]([S])[S])[O]\nMo (1d) [O][Mo]([S])([S])([O])([O])[O]", "cif_p1": "data_TaMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaMoSO2\n_chemical_formula_sum 'Ta1 Mo1 S1 O2'\n_cell_volume 77.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.68 0.0 0.0 1.0\n Mo Mo1 1 0.7 0.5 0.5 1.0\n S S2 1 0.97 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.23 0.5 0.5 1.0\n", "composition": "MoO2STa", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTa\n0.68 0.00 0.00\nMo\n0.70 0.50 0.50\nS\n0.97 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.23 0.50 0.50", "composition_energy": 0.531, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01401", "zmatrix": "Si\nRu 1 3.2\nS 1 2.2 2 69\nO 1 2.0 2 50 3 -109\nO 1 2.4 3 64 4 91", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O][Ru]([S])([S])[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Si]S([Ru])([Ru])[Si].[O].[O]\nO (1c) [O][Si]O[Si][O].[Ru].[Ru]\nO (1d) [O][Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_SiRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRuSO2\n_chemical_formula_sum 'Si1 Ru1 S1 O2'\n_cell_volume 64.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.59 0.5 0.5 1.0\n Ru Ru0 1 0.96 0.0 0.0 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2RuSSi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSi\n0.59 0.50 0.50\nRu\n0.96 0.00 0.00\nS\n0.35 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.585378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01406", "zmatrix": "Mn\nBi 1 3.7\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Mn]\nN (1b) [Bi][N][Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [N][Bi]([O])[N].[O].[O].[O]", "cif_p1": "data_MnBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnBiNO2\n_chemical_formula_sum 'Mn1 Bi1 N1 O2'\n_cell_volume 75.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiMnNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMn\n0.00 0.00 0.00\nBi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7200000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01414", "zmatrix": "Cs\nRb 1 4.7\nN 2 2.7 1 55\nO 2 2.7 3 90 1 -45\nF 2 2.7 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cs]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_CsRbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.45\n_cell_length_b 5.45\n_cell_length_c 5.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsRbNOF\n_chemical_formula_sum 'Cs1 Rb1 N1 O1 F1'\n_cell_volume 161.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Rb Rb1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFNORb", "crystal_llm_rep": "5.4 5.4 5.4\n90 90 90\nCs\n0.00 0.00 0.00\nRb\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.264, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01419", "zmatrix": "Cs\nCu 1 3.5\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Cu]O[Cu]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) [Cu]O[Cu]", "cif_p1": "data_CsCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCuO3\n_chemical_formula_sum 'Cs1 Cu1 O3'\n_cell_volume 67.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsCuO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCs\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.22999999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01422", "zmatrix": "Co\nCu 1 2.9\nS 1 3.1 2 72\nO 1 2.0 2 46 3 -108\nO 1 2.0 3 41 4 90", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O][Cu]([S])([S])[O]\nS (1b) O1[Co]23S4561[Cu]2[Co]6([Cu]34)O5\nO (1c) O1[Co]2[Cu][Co]1[Cu]2\nCo (1d) [O][Co]1([O])([O])SOS1\nO (1d) [S][Co]SO[Co]", "cif_p1": "data_CoCuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoCuSO2\n_chemical_formula_sum 'Co1 Cu1 S1 O2'\n_cell_volume 64.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.78 0.5 0.5 1.0\n Cu Cu0 1 0.93 0.0 0.0 1.0\n S S2 1 0.2 0.0 0.5 1.0\n O O3 1 0.79 0.5 0.0 1.0\n O O4 1 0.29 0.5 0.5 1.0\n", "composition": "CoCuO2S", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCo\n0.78 0.50 0.50\nCu\n0.93 0.00 0.00\nS\n0.20 0.00 0.50\nO\n0.79 0.50 0.00\nO\n0.29 0.50 0.50", "composition_energy": 0.41300000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01434", "zmatrix": "Sn\nAu 1 3.4\nO 2 2.1 1 46\nO 2 2.1 1 46 3 148\nO 2 2.1 4 80 3 -80", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [O][Sn]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Au]O[Au]([O])([O])([O])[O]\nAu (1b) [O][Au]([O])([O])([O])([O])[O]\nO (2c) [O][Au]O[Au][O].[Sn].[Sn]", "cif_p1": "data_SnAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnAuO3\n_chemical_formula_sum 'Sn1 Au1 O3'\n_cell_volume 73.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.12 0.0 0.0 1.0\n Au Au1 1 0.52 0.5 0.5 1.0\n O O2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AuO3Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSn\n0.12 0.00 0.00\nAu\n0.52 0.50 0.50\nO\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.786, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01437", "zmatrix": "Hg\nPd 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nN (1b) [Hg][N][Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg]([O])([O])([O])([O])[N]", "cif_p1": "data_HgPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPdNO2\n_chemical_formula_sum 'Hg1 Pd1 N1 O2'\n_cell_volume 77.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgNO2Pd", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHg\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6220000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01446", "zmatrix": "Cu\nRe 1 3.6\nS 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [S][Re]([S])([S])[S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Cu]S[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu]([S])([S])([O])([O])[O]", "cif_p1": "data_CuReSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuReSO2\n_chemical_formula_sum 'Cu1 Re1 S1 O2'\n_cell_volume 68.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuO2ReS", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCu\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.465, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01448", "zmatrix": "Ba\nMg 1 3.7\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmmm\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1d) F[Mg].[Mg]\nN (1f) [Mg][N][Mg]\nO (1g) [Mg]O[Mg]\nMg (1h) [N][Mg][O].[N].[O].[F].[F]", "cif_p1": "data_BaMgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaMgNOF\n_chemical_formula_sum 'Ba1 Mg1 N1 O1 F1'\n_cell_volume 77.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFMgNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6540000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01450", "zmatrix": "Ba\nAl 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 1 54 4 120", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) F[Ba]F.[O].[O].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Al].[Al]\nO (1c) [Al]O[Al]\nO (1d) [Al]O[Al]\nAl (1d) [O][Al](F)(F)([O])([O])[O]", "cif_p1": "data_BaAlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAlO2F\n_chemical_formula_sum 'Ba1 Al1 O2 F1'\n_cell_volume 62.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlBaFO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBa\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.0390000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01452", "zmatrix": "Cr\nSn 1 3.0\nN 1 2.1 2 45\nN 1 2.1 2 45 3 166\nO 2 2.0 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N][Cr]([N])([N])[N]\nO (1b) [N][Sn]([N])([N])[N].[O][Sn]\nSn (1b) [N][Sn]([O])([N])[N].[N].[O]\nN (2c) [O][Sn][N]([Sn][O])([Cr])[Cr]", "cif_p1": "data_CrSnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSnN2O\n_chemical_formula_sum 'Cr1 Sn1 N2 O1'\n_cell_volume 72.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.34 0.0 0.0 1.0\n Sn Sn1 1 0.51 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CrN2OSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCr\n0.34 0.00 0.00\nSn\n0.51 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.78, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01457", "zmatrix": "Sc\nPd 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[Pd].[Pd]\nO (1c) [Pd]O[Pd]\nPd (1d) [O][Pd](F)(F)([O])([O])[O]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_ScPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScPdO2F\n_chemical_formula_sum 'Sc1 Pd1 O2 F1'\n_cell_volume 69.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PdSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.237, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01461", "zmatrix": "Be\nMo 1 2.8\nO 1 1.8 2 48\nO 1 1.8 2 48 3 142\nO 1 1.6 3 96 4 -96", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [O][Mo]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [O][Be][O].[O].[O].[O].[O]\nO (2c) [Mo][Mo]1[Be]O[Be]1", "cif_p1": "data_BeMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 3.51\n_cell_length_c 3.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeMoO3\n_chemical_formula_sum 'Be1 Mo1 O3'\n_cell_volume 43.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.13 0.0 0.0 1.0\n O O2 1 0.46 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "BeMoO3", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.51 0.50 0.50\nMo\n0.13 0.00 0.00\nO\n0.46 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.321, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01463", "zmatrix": "Ni\nBi 1 3.4\nS 1 2.4 2 55\nO 2 2.3 1 45 3 -154\nO 2 2.2 3 54 4 84", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [S][Ni][S].[O].[O]\nS (1b) [O][Bi]S([Bi][O])([Ni])[Ni]\nO (1c) [O][Bi]O[Bi][O].[Ni].[Ni]\nO (1d) [Bi]O[Bi]([O])[O].[S].[S]\nBi (1d) [O][Bi]([O])[O].[O].[S].[S]", "cif_p1": "data_NiBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiBiSO2\n_chemical_formula_sum 'Ni1 Bi1 S1 O2'\n_cell_volume 94.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.31 0.0 0.0 1.0\n Bi Bi1 1 0.53 0.5 0.5 1.0\n S S2 1 0.17 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "BiNiO2S", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nNi\n0.31 0.00 0.00\nBi\n0.53 0.50 0.50\nS\n0.17 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.927, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01464", "zmatrix": "Ca\nY 1 3.7\nS 2 2.7 1 73\nO 2 2.4 1 45 3 -119\nO 2 2.1 3 58 4 101", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O][Ca][O].[S].[S]\nS (1b) [O][Y]S([Y][O])([Ca])[Ca]\nO (1c) [O][Y]O[Y][O].[Ca].[Ca]\nY (1d) [O][Y]([S])([S])([O])([O])[O]\nO (1d) [Y]O[Y]([S])[S]", "cif_p1": "data_CaYSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaYSO2\n_chemical_formula_sum 'Ca1 Y1 S1 O2'\n_cell_volume 97.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.93 0.0 0.0 1.0\n Y Y1 1 0.56 0.5 0.5 1.0\n S S2 1 0.25 0.0 0.5 1.0\n O O3 1 0.67 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "CaO2SY", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCa\n0.93 0.00 0.00\nY\n0.56 0.50 0.50\nS\n0.25 0.00 0.50\nO\n0.67 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.7040000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01467", "zmatrix": "B\nRh 1 2.9\nN 1 1.8 2 45\nO 1 1.8 2 45 3 154\nO 1 1.4 4 103 3 103", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N][Rh]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [B][N]([Rh])([Rh])[B].[O].[O]\nO (1c) [B]O[B].[O].[O].[Rh].[Rh]\nO (1d) [B]=O\nB (1d) [N][B]([O])([O])[O].[N]", "cif_p1": "data_BRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BRhNO2\n_chemical_formula_sum 'B1 Rh1 N1 O2'\n_cell_volume 43.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.55 0.5 0.5 1.0\n Rh Rh0 1 0.13 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BNO2Rh", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nB\n0.55 0.50 0.50\nRh\n0.13 0.00 0.00\nN\n0.43 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.422, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01468", "zmatrix": "Fe\nOs 1 3.4\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Fe].[Fe]\nN (1c) [Fe][N][Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe](F)(F)([O])([O])[N]", "cif_p1": "data_FeOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOsNOF\n_chemical_formula_sum 'Fe1 Os1 N1 O1 F1'\n_cell_volume 57.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeNOOs", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22899999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01470", "zmatrix": "Ta\nAl 1 3.9\nS 1 2.4 2 41\nO 1 2.2 2 52 3 145\nO 1 1.8 4 95 3 112", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [S][Al][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ta]S([Ta][O])([Al])[Al]\nO (1c) [Ta]O[Ta].[Al].[Al]\nTa (1d) [O][Ta]([S])([S])([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaAlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAlSO2\n_chemical_formula_sum 'Ta1 Al1 S1 O2'\n_cell_volume 83.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.58 0.5 0.5 1.0\n Al Al0 1 0.04 0.0 0.0 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AlO2STa", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTa\n0.58 0.50 0.50\nAl\n0.04 0.00 0.00\nS\n0.37 0.00 0.50\nO\n0.53 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.98, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01472", "zmatrix": "Te\nPt 1 3.5\nN 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pt]\nN (1b) [Te][N][Te]\nO (1c) [Te]O[Te]\nTe (1d) [O][Te][O].[N].[N].[O].[O]\nO (1d) [Te]O[Te]", "cif_p1": "data_TePtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePtNO2\n_chemical_formula_sum 'Te1 Pt1 N1 O2'\n_cell_volume 65.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2PtTe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTe\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.667, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01478", "zmatrix": "Sc\nTi 1 3.1\nS 2 2.3 1 57\nO 2 2.1 1 46 3 -131\nO 2 2.5 3 67 4 92", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O][Sc]([S])([S])[O]\nS (1b) [O][Ti@]12[Sc]3[S@@]42[Sc]1[Ti@@]34[O]\nO (1c) [O][Ti@]12O[Ti@]([Sc]1)([Sc]2)[O]\nO (1d) O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])[O]", "cif_p1": "data_ScTiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTiSO2\n_chemical_formula_sum 'Sc1 Ti1 S1 O2'\n_cell_volume 78.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.79 0.0 0.0 1.0\n Ti Ti1 1 0.63 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "O2SScTi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSc\n0.79 0.00 0.00\nTi\n0.63 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.43000000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01479", "zmatrix": "Sr\nGe 1 3.9\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_SrGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGeO3\n_chemical_formula_sum 'Sr1 Ge1 O3'\n_cell_volume 93.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeO3Sr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.794, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01480", "zmatrix": "Ru\nW 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -135\nF 2 2.0 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[W].[W]\nN (1c) [W][N][W]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_RuWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuWNOF\n_chemical_formula_sum 'Ru1 W1 N1 O1 F1'\n_cell_volume 67.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 1.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORuW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRu\n1.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.302, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01498", "zmatrix": "Cd\nRu 1 3.4\nN 2 2.1 1 45\nN 2 2.1 1 45 3 154\nN 2 1.8 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N][Cd]([N])([N])[N].[N].[N].[N].[N].[N].[N].[N].[N]\nRu (1b) [N][Ru]([N])([N])([N])([N])[N]\nN (1b) [Ru][N][Ru]\nN (2c) [N][Ru][N]([Ru][N])([Cd])[Cd]", "cif_p1": "data_CdRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdRuN3\n_chemical_formula_sum 'Cd1 Ru1 N3'\n_cell_volume 64.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.06 0.0 0.0 1.0\n Ru Ru1 1 0.53 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n N N4 1 0.97 0.5 0.5 1.0\n", "composition": "CdN3Ru", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCd\n0.06 0.00 0.00\nRu\n0.53 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nN\n0.97 0.50 0.50", "composition_energy": 0.49100000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01500", "zmatrix": "Bi\nOs 1 3.7\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Os]\nO (1b) [Bi]O[Bi]\nBi (1b) [O][Bi]([O])[O].[O].[O].[O]\nO (2c) [Bi]O[Bi]", "cif_p1": "data_BiOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiOsO3\n_chemical_formula_sum 'Bi1 Os1 O3'\n_cell_volume 78.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiO3Os", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBi\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7350000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01506", "zmatrix": "Cr\nAg 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Cr].[Cr]\nN (1c) [Cr][N][Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr](F)(F)([O])([O])[N]", "cif_p1": "data_CrAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAgNOF\n_chemical_formula_sum 'Cr1 Ag1 N1 O1 F1'\n_cell_volume 60.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgCrFNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22999999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01511", "zmatrix": "Tl\nCr 1 3.1\nN 2 2.1 1 48\nN 2 2.1 1 48 3 -146\nO 1 2.2 3 64 4 -66", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N][Cr]([N])([N])[N]\nTl (1b) [N][Tl]([O])[O].[N].[N].[N]\nO (1b) [Tl]O[Tl]([N])[N].[N].[N]\nN (2c) [O][Tl][N]([Tl][O])([Cr])[Cr]", "cif_p1": "data_TlCrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCrN2O\n_chemical_formula_sum 'Tl1 Cr1 N2 O1'\n_cell_volume 71.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.21 0.5 0.5 1.0\n Cr Cr0 1 0.46 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n O O4 1 0.74 0.5 0.5 1.0\n", "composition": "CrN2OTl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTl\n0.21 0.50 0.50\nCr\n0.46 0.00 0.00\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nO\n0.74 0.50 0.50", "composition_energy": 0.893, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01513", "zmatrix": "Zn\nAs 1 3.4\nS 1 2.3 2 43\nO 2 2.2 1 44 3 177\nO 2 1.7 4 102 3 112", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [S][Zn][S].[O].[O]\nS (1b) [Zn]S([As])([As])[Zn].[O].[O]\nO (1c) [As]O[As].[O].[O].[Zn].[Zn]\nO (1d) [O][As]\nAs (1d) [O][As]([O])[O].[S].[S]", "cif_p1": "data_ZnAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnAsSO2\n_chemical_formula_sum 'Zn1 As1 S1 O2'\n_cell_volume 84.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.23 0.0 0.0 1.0\n As As1 1 0.56 0.5 0.5 1.0\n S S2 1 0.36 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "AsO2SZn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nZn\n0.23 0.00 0.00\nAs\n0.56 0.50 0.50\nS\n0.36 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.8270000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01517", "zmatrix": "Tl\nAg 1 3.8\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nN 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nAg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ag]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_TlAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAgN3\n_chemical_formula_sum 'Tl1 Ag1 N3'\n_cell_volume 84.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AgN3Tl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.923, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01518", "zmatrix": "Y\nIr 1 3.7\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nIr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ir]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_YIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YIrN3\n_chemical_formula_sum 'Y1 Ir1 N3'\n_cell_volume 78.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "IrN3Y", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.50 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.35200000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01520", "zmatrix": "K\nGe 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nK (1a) [N][K].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1c) [Ge][N][Ge]\nGe (1d) [N][Ge]([O])([O])[O].[N].[O]\nO (2e) [Ge]O[Ge]", "cif_p1": "data_KGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGeNO2\n_chemical_formula_sum 'K1 Ge1 N1 O2'\n_cell_volume 60.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeKNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.603, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01525", "zmatrix": "Co\nGe 1 3.2\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nO (1b) [Co]O[Co]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co]", "cif_p1": "data_CoGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoGeO3\n_chemical_formula_sum 'Co1 Ge1 O3'\n_cell_volume 52.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoGeO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCo\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.573, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01527", "zmatrix": "Cu\nSi 1 2.9\nO 1 1.9 2 45\nO 1 1.9 2 45 3 163\nO 1 2.0 4 82 3 -82", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [O][Si]([O])([O])[O]\nO (1b) [Cu]O[Cu]([O])([O])([O])[O]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) [O][Cu]O[Cu][O].[Si].[Si]", "cif_p1": "data_CuSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSiO3\n_chemical_formula_sum 'Cu1 Si1 O3'\n_cell_volume 56.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.52 0.5 0.5 1.0\n Si Si0 1 0.26 0.0 0.0 1.0\n O O2 1 0.45 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CuO3Si", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCu\n0.52 0.50 0.50\nSi\n0.26 0.00 0.00\nO\n0.45 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.32037864077669903, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01530", "zmatrix": "Cr\nRh 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_CrRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrRhNOF\n_chemical_formula_sum 'Cr1 Rh1 N1 O1 F1'\n_cell_volume 65.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNORh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCr\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.247, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01536", "zmatrix": "Os\nPb 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Pb].[Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [O][Pb](F)([O])[O].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_OsPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPbO2F\n_chemical_formula_sum 'Os1 Pb1 O2 F1'\n_cell_volume 84.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2OsPb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nOs\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8700000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01546", "zmatrix": "Ba\nTi 1 3.8\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nN 1 2.2 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [N][Ba][N].[N].[N].[N].[N]\nTi (1b) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ti]\nN (3d) [Ba][N][Ba]", "cif_p1": "data_BaTiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTiN3\n_chemical_formula_sum 'Ba1 Ti1 N3'\n_cell_volume 86.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Ti Ti0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaN3Ti", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.50 0.50 0.50\nTi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.5880000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01548", "zmatrix": "B\nRu 1 3.3\nO 1 1.9 2 47\nO 1 1.4 3 103 2 132\nF 1 1.9 2 48 4 -69", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O][Ru](F)(F)[O].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) [B]F.[B].[O].[O].[Ru].[Ru]\nO (1c) [B]O[B].[O].[O].[Ru].[Ru]\nO (1d) [B]=O\nB (1d) [O][B](F)(F)[O].[O]", "cif_p1": "data_BRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 3.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BRuO2F\n_chemical_formula_sum 'B1 Ru1 O2 F1'\n_cell_volume 47.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.59 0.5 0.5 1.0\n Ru Ru0 1 0.02 0.0 0.0 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "BFO2Ru", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nB\n0.59 0.50 0.50\nRu\n0.02 0.00 0.00\nO\n0.47 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.40599999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01550", "zmatrix": "Bi\nMo 1 3.4\nO 2 2.3 1 44\nO 2 2.3 1 44 3 172\nO 1 2.3 4 71 3 -72", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [O][Mo]([O])([O])[O]\nO (1b) [Bi]O[Bi]([O])[O].[O].[O]\nBi (1b) [O][Bi]([O])[O].[O].[O].[O]\nO (2c) [Mo]O[Mo].[O][Bi].[O][Bi]", "cif_p1": "data_BiMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiMoO3\n_chemical_formula_sum 'Bi1 Mo1 O3'\n_cell_volume 85.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.68 0.5 0.5 1.0\n Mo Mo0 1 0.39 0.0 0.0 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "BiMoO3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBi\n0.68 0.50 0.50\nMo\n0.39 0.00 0.00\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.7540000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01557", "zmatrix": "Cr\nOs 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Os].[Os]\nO (1c) [Os]O[Os]\nOs (1d) [O][Os](F)(F)([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_CrOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrOsO2F\n_chemical_formula_sum 'Cr1 Os1 O2 F1'\n_cell_volume 64.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFO2Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCr\n0.00 0.00 0.00\nOs\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22199999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01559", "zmatrix": "Sn\nRh 1 3.3\nN 2 2.1 1 43\nN 2 2.1 1 43 3 168\nN 2 2.2 4 73 3 -74", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N][Sn]([N])([N])[N].[N].[N].[N].[N]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (1b) [Rh][N][Rh]\nN (2c) [N][Rh][N]([Rh][N])([Sn])[Sn]", "cif_p1": "data_SnRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnRhN3\n_chemical_formula_sum 'Sn1 Rh1 N3'\n_cell_volume 66.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.23 0.0 0.0 1.0\n Rh Rh1 1 0.62 0.5 0.5 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n N N4 1 0.07 0.5 0.5 1.0\n", "composition": "N3RhSn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSn\n0.23 0.00 0.00\nRh\n0.62 0.50 0.50\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nN\n0.07 0.50 0.50", "composition_energy": 0.827, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01563", "zmatrix": "K\nLi 1 4.1\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nO 1 2.3 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [K]O[K]\nK (1b) [O][K].[N].[N].[N].[N].[O]\nN (2c) [K][N][K]", "cif_p1": "data_KLiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiN2O\n_chemical_formula_sum 'K1 Li1 N2 O1'\n_cell_volume 101.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Li Li0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KLiN2O", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nK\n0.51 0.50 0.50\nLi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.258, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01568", "zmatrix": "Be\nBe 1 3.0\nO 2 1.7 1 54\nO 2 1.7 3 89 1 -45\nF 2 1.7 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [Be]F.[Be]\nO (1c) [Be]O[Be]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be][O].[O].[O].[F].[F]", "cif_p1": "data_Be2O2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be2O2F\n_chemical_formula_sum 'Be2 O2 F1'\n_cell_volume 41.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "Be2FO2", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.00 0.00 0.00\nBe\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.34, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01574", "zmatrix": "Mg\nFe 1 3.3\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nF 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmmm\nMg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1d) F[Fe].[Fe]\nN (1f) [Fe][N][Fe]\nO (1g) [Fe]O[Fe]\nFe (1h) [N][Fe](F)(F)([O])([O])[N]", "cif_p1": "data_MgFeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFeNOF\n_chemical_formula_sum 'Mg1 Fe1 N1 O1 F1'\n_cell_volume 56.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeMgNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMg\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.303, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01575", "zmatrix": "Ta\nB 1 3.1\nN 2 1.9 1 44\nO 2 1.4 3 106 1 124\nF 2 1.8 1 47 4 -71", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) [B]F.[Ta][Ta].[B]\nN (1c) [B][N]1([B])[Ta]2O[Ta]1O2\nO (1d) [B]=O\nB (1d) [N][B](F)(F)[O].[N]", "cif_p1": "data_TaBNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 3.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaBNOF\n_chemical_formula_sum 'Ta1 B1 N1 O1 F1'\n_cell_volume 47.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.09 0.0 0.0 1.0\n B B1 1 0.57 0.5 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "BFNOTa", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nTa\n0.09 0.00 0.00\nB\n0.57 0.50 0.50\nN\n0.43 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.44, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01576", "zmatrix": "Cs\nNa 1 3.9\nO 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nO 1 2.3 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Na]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[O].[O].[O].[O].[O]\nO (2c) [Cs]O[Cs]", "cif_p1": "data_CsNaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNaO3\n_chemical_formula_sum 'Cs1 Na1 O3'\n_cell_volume 91.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Na Na0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsNaO3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.50 0.50 0.50\nNa\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.255, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01580", "zmatrix": "Cs\nAl 1 4.4\nS 1 2.5 2 54\nO 1 2.5 3 90 2 -44\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[Al].[S].[S].[S].[S]\nS (1b) [Cs]S[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[S].[S]", "cif_p1": "data_CsAlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAlSO2\n_chemical_formula_sum 'Cs1 Al1 S1 O2'\n_cell_volume 127.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AlCsO2S", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nCs\n0.51 0.50 0.50\nAl\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.9440000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01581", "zmatrix": "Ag\nSn 1 3.7\nN 2 2.2 1 45\nN 2 2.2 1 45 3 147\nN 1 2.1 3 51 4 58", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N][Sn]([N])([N])[N]\nN (1b) [Ag][N][Ag].[N].[N].[N].[N]\nAg (1b) [N][Ag][N].[N].[N].[N].[N]\nN (2c) [Sn][N][Sn].[N][Ag].[N][Ag]", "cif_p1": "data_AgSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgSnN3\n_chemical_formula_sum 'Ag1 Sn1 N3'\n_cell_volume 72.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.93 0.5 0.5 1.0\n Sn Sn0 1 0.39 0.0 0.0 1.0\n N N2 1 0.53 0.0 0.5 1.0\n N N3 1 0.53 0.5 0.0 1.0\n N N4 1 0.43 0.5 0.5 1.0\n", "composition": "AgN3Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.93 0.50 0.50\nSn\n0.39 0.00 0.00\nN\n0.53 0.00 0.50\nN\n0.53 0.50 0.00\nN\n0.43 0.50 0.50", "composition_energy": 0.8099999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01584", "zmatrix": "Zn\nCr 1 3.3\nN 2 1.9 1 54\nO 2 1.9 1 54 3 121\nO 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]\nN (1b) [Cr][N][Cr]\nO (1c) [Cr]O[Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr]([O])([O])([O])([O])[N]", "cif_p1": "data_ZnCrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCrNO2\n_chemical_formula_sum 'Zn1 Cr1 N1 O2'\n_cell_volume 52.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrNO2Zn", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nZn\n0.00 0.00 0.00\nCr\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.328, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01587", "zmatrix": "Rb\nAg 1 4.3\nN 1 2.5 2 54\nO 1 2.5 3 89 2 -45\nF 1 2.5 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgNOF\n_chemical_formula_sum 'Rb1 Ag1 N1 O1 F1'\n_cell_volume 122.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFNORb", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nRb\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.255, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01588", "zmatrix": "Mn\nFe 1 2.9\nN 2 1.9 1 44\nN 2 1.9 1 44 3 177\nN 1 2.2 3 75 4 75", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N][Fe]([N])([N])[N]\nN (1b) [Mn][N][Mn]\nMn (1b) [N][Mn]([N])([N])([N])([N])[N]\nN (2c) [N][Mn][N]([Mn][N])([Fe])[Fe]", "cif_p1": "data_MnFeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnFeN3\n_chemical_formula_sum 'Mn1 Fe1 N3'\n_cell_volume 54.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.59 0.5 0.5 1.0\n Fe Fe0 1 0.33 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "FeMnN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.59 0.50 0.50\nFe\n0.33 0.00 0.00\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.233, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01589", "zmatrix": "Re\nPt 1 3.1\nO 1 2.0 2 51\nO 1 2.0 2 51 3 129\nO 2 2.2 4 58 3 -62", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O][Re]([O])([O])[O]\nPt (1b) [O][Pt]([O])([O])([O])([O])[O]\nO (1b) [Pt]O[Pt]([O])([O])([O])[O]\nO (2c) [O][Pt]1[Re]2O[Re]1[Pt]2[O]", "cif_p1": "data_RePtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RePtO3\n_chemical_formula_sum 'Re1 Pt1 O3'\n_cell_volume 66.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.32 0.0 0.0 1.0\n Pt Pt1 1 0.6 0.5 0.5 1.0\n O O2 1 0.28 0.0 0.5 1.0\n O O3 1 0.28 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "O3PtRe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRe\n0.32 0.00 0.00\nPt\n0.60 0.50 0.50\nO\n0.28 0.00 0.50\nO\n0.28 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.326, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01590", "zmatrix": "Rb\nMn 1 3.9\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbMnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbMnNOF\n_chemical_formula_sum 'Rb1 Mn1 N1 O1 F1'\n_cell_volume 92.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNORb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.51 0.50 0.50\nMn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23199999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01595", "zmatrix": "Al\nOs 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Al]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (1b) [Os]O[Os]\nO (2c) [Os]O[Os]", "cif_p1": "data_AlOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlOsO3\n_chemical_formula_sum 'Al1 Os1 O3'\n_cell_volume 61.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.01 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlO3Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.01 0.00 0.00\nOs\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7220000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01606", "zmatrix": "Pb\nPb 1 4.0\nO 2 2.3 1 55\nO 2 2.3 3 90 1 -45\nF 2 2.3 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[Pb].[Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [O][Pb](F)([O])[O].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_Pb2O2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb2O2F\n_chemical_formula_sum 'Pb2 O2 F1'\n_cell_volume 96.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2Pb2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nPb\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.4960000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01615", "zmatrix": "Rh\nW 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nN (1b) [W][N][W]\nO (1c) [W]O[W]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_RhWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhWNO2\n_chemical_formula_sum 'Rh1 W1 N1 O2'\n_cell_volume 62.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 1 1.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RhW", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRh\n1.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.309, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01619", "zmatrix": "Cs\nCr 1 3.7\nO 2 2.1 1 52\nO 2 1.8 3 95 1 134\nF 2 2.1 4 94 1 45", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Cr][Cs].[Cr][Cs]\nO (1c) [Cr]O[Cr]([Cs])[Cs]\nO (1d) [Cr]O[Cr]\nCr (1d) [O][Cr](F)(F)([O])([O])[O]", "cif_p1": "data_CsCrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCrO2F\n_chemical_formula_sum 'Cs1 Cr1 O2 F1'\n_cell_volume 74.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n Cr Cr1 1 0.54 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrCsFO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCs\n0.01 0.00 0.00\nCr\n0.54 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22999999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01625", "zmatrix": "Zn\nBi 1 3.9\nO 2 2.2 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Bi].[Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[O].[F].[F]", "cif_p1": "data_ZnBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnBiO2F\n_chemical_formula_sum 'Zn1 Bi1 O2 F1'\n_cell_volume 91.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFO2Zn", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nZn\n0.00 0.00 0.00\nBi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.812, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01629", "zmatrix": "Cs\nBa 1 3.9\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nN 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Cs][N][Cs]\nCs (1b) [N][Cs].[N].[N].[N].[N].[N]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsBaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBaN3\n_chemical_formula_sum 'Cs1 Ba1 N3'\n_cell_volume 93.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Ba Ba0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaCsN3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.51 0.50 0.50\nBa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6159999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01630", "zmatrix": "Ta\nRu 1 3.4\nN 2 1.9 1 54\nO 2 1.9 1 54 3 121\nO 2 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Ru][N][Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_TaRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaRuNO2\n_chemical_formula_sum 'Ta1 Ru1 N1 O2'\n_cell_volume 58.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RuTa", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTa\n0.00 0.00 0.00\nRu\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.326, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01632", "zmatrix": "Ta\nRh 1 3.1\nN 2 2.1 1 43\nN 2 2.1 1 43 3 169\nO 2 1.9 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])[N].[O].[O].[O].[O]\nRh (1b) [N][Rh]([O])([O])([N])([N])[N]\nO (1b) [Rh]O[Rh]([N])([N])([N])[N]\nN (2c) [O][Rh][N]([Rh][O])([Ta])[Ta]", "cif_p1": "data_TaRhN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaRhN2O\n_chemical_formula_sum 'Ta1 Rh1 N2 O1'\n_cell_volume 62.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.08 0.0 0.0 1.0\n Rh Rh1 1 0.42 0.5 0.5 1.0\n N N2 1 0.29 0.0 0.5 1.0\n N N3 1 0.29 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "N2ORhTa", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.08 0.00 0.00\nRh\n0.42 0.50 0.50\nN\n0.29 0.00 0.50\nN\n0.29 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.332, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01635", "zmatrix": "In\nAg 1 3.7\nO 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nF 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "P4/mmm\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1c) F[In].[In]\nIn (1d) [O][In](F)F.[O].[O].[O]\nO (2e) [In]O[In]", "cif_p1": "data_InAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAgO2F\n_chemical_formula_sum 'In1 Ag1 O2 F1'\n_cell_volume 79.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFInO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8050000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01637", "zmatrix": "Ga\nPt 1 3.4\nS 2 2.3 1 43\nO 1 2.3 2 42 3 -178\nO 1 2.4 3 69 4 73", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O][Pt]([S])([S])[O]\nS (1b) [Ga]S([Pt])([Pt])[Ga].[O].[O]\nO (1c) [Ga]O[Ga].[O].[O].[Pt].[Pt]\nGa (1d) [O][Ga]([O])[O].[O].[S].[S]\nO (1d) [O][Ga].[Ga]", "cif_p1": "data_GaPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPtSO2\n_chemical_formula_sum 'Ga1 Pt1 S1 O2'\n_cell_volume 81.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.57 0.5 0.5 1.0\n Pt Pt0 1 0.23 0.0 0.0 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GaO2PtS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.57 0.50 0.50\nPt\n0.23 0.00 0.00\nS\n0.38 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.889, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01640", "zmatrix": "Al\nGe 1 2.9\nN 2 2.0 1 44\nO 2 2.0 1 44 3 173\nO 2 1.8 4 101 3 102", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N][Al]([O])([O])[N]\nN (1b) [O][Ge][N]([Ge][O])([Al])[Al]\nO (1c) [O][Ge]O[Ge][O].[Al].[Al]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge]([O])([O])[O].[N].[O]", "cif_p1": "data_AlGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlGeNO2\n_chemical_formula_sum 'Al1 Ge1 N1 O2'\n_cell_volume 56.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.04 0.0 0.0 1.0\n Ge Ge1 1 0.3 0.5 0.5 1.0\n N N2 1 0.18 0.0 0.5 1.0\n O O3 1 0.2 0.5 0.0 1.0\n O O4 1 0.76 0.5 0.5 1.0\n", "composition": "AlGeNO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.04 0.00 0.00\nGe\n0.30 0.50 0.50\nN\n0.18 0.00 0.50\nO\n0.20 0.50 0.00\nO\n0.76 0.50 0.50", "composition_energy": 1.0730000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01644", "zmatrix": "Mg\nPb 1 3.3\nO 1 2.0 2 49\nO 1 2.0 2 49 3 139\nO 1 2.1 4 84 3 -84", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [O][Pb]([O])([O])[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Mg]O[Mg]\nMg (1b) [O][Mg][O].[O].[O].[O].[O]\nO (2c) [O][Mg]O[Mg][O].[Pb].[Pb]", "cif_p1": "data_MgPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPbO3\n_chemical_formula_sum 'Mg1 Pb1 O3'\n_cell_volume 67.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.52 0.5 0.5 1.0\n Pb Pb0 1 0.11 0.0 0.0 1.0\n O O2 1 0.47 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "MgO3Pb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.52 0.50 0.50\nPb\n0.11 0.00 0.00\nO\n0.47 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.9540000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01650", "zmatrix": "Ge\nPb 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[Ge].[Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [O][Ge](F)(F)[O].[O].[O]", "cif_p1": "data_GePbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePbO2F\n_chemical_formula_sum 'Ge1 Pb1 O2 F1'\n_cell_volume 72.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeO2Pb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nGe\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.2120000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01660", "zmatrix": "Li\nRh 1 3.0\nN 2 2.0 1 48\nO 1 2.0 2 43 3 -161\nO 2 1.9 3 91 4 -106", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li][O].[N].[N].[O]\nN (1b) [Li][N]([Rh])([Rh])[Li]\nO (1c) [Li]O[Li].[O][Rh].[O][Rh]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]([O])[O]", "cif_p1": "data_LiRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiRhNO2\n_chemical_formula_sum 'Li1 Rh1 N1 O2'\n_cell_volume 60.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.23 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "LiNO2Rh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLi\n0.23 0.00 0.00\nRh\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.267, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01670", "zmatrix": "Ca\nAg 1 3.7\nN 2 2.1 1 52\nN 2 2.1 1 52 3 126\nO 1 2.1 3 46 4 55", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N][Ag]([N])([N])[N]\nO (1b) [N][Ca]O[Ca].[N].[N].[N]\nCa (1b) [O][Ca][O].[N].[N].[N].[N]\nN (2c) [O][Ca][N]([Ca][O])([Ag])[Ag]", "cif_p1": "data_CaAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAgN2O\n_chemical_formula_sum 'Ca1 Ag1 N2 O1'\n_cell_volume 75.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.61 0.5 0.5 1.0\n Ag Ag0 1 0.1 0.0 0.0 1.0\n N N2 1 0.13 0.0 0.5 1.0\n N N3 1 0.13 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n", "composition": "AgCaN2O", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.61 0.50 0.50\nAg\n0.10 0.00 0.00\nN\n0.13 0.00 0.50\nN\n0.13 0.50 0.00\nO\n0.11 0.50 0.50", "composition_energy": 0.472, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01672", "zmatrix": "Cd\nGe 1 3.7\nN 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nF 1 2.2 2 55 4 120", "atoms_params": {}, "local_env": "Pmmm\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1d) F[Cd].[Cd]\nN (1f) [Cd][N][Cd]\nO (1g) [Cd]O[Cd]\nCd (1h) [N][Cd](F)(F)([O])([O])[N]", "cif_p1": "data_CdGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGeNOF\n_chemical_formula_sum 'Cd1 Ge1 N1 O1 F1'\n_cell_volume 80.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFGeNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.786, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01677", "zmatrix": "Hg\nBi 1 4.1\nS 1 2.5 2 42\nO 2 2.4 1 55 3 157\nO 2 2.1 4 89 3 121", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [S][Hg][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Hg]S([Bi])([Bi])[Hg].[O].[O]\nO (1c) [O][Bi]O[Bi][O]\nBi (1d) [O][Bi]([O])[O].[O].[S].[S]\nO (1d) [S][Bi][S].[O][Bi]", "cif_p1": "data_HgBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgBiSO2\n_chemical_formula_sum 'Hg1 Bi1 S1 O2'\n_cell_volume 105.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.07 0.0 0.0 1.0\n Bi Bi1 1 0.56 0.5 0.5 1.0\n S S2 1 0.25 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "BiHgO2S", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nHg\n0.07 0.00 0.00\nBi\n0.56 0.50 0.50\nS\n0.25 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.2970000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01686", "zmatrix": "Hf\nAl 1 3.3\nO 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf](F)(F)([O])([O])[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Al].[Al]\nO (1c) [Al]O[Al]\nO (1d) [Al]O[Al]\nAl (1d) [O][Al](F)(F)([O])([O])[O]", "cif_p1": "data_HfAlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAlO2F\n_chemical_formula_sum 'Hf1 Al1 O2 F1'\n_cell_volume 54.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFHfO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nHf\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7470000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01688", "zmatrix": "Cd\nBi 1 3.9\nN 2 2.3 1 40\nN 2 2.3 1 40 3 165\nN 1 2.1 4 55 3 -60", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N]\nN (1b) [Cd][N][Cd]([N])([N])([N])[N]\nCd (1b) [N][Cd]([N])([N])([N])([N])[N]\nN (2c) [N][Cd][N]([Cd][N])([Bi])[Bi]", "cif_p1": "data_CdBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdBiN3\n_chemical_formula_sum 'Cd1 Bi1 N3'\n_cell_volume 75.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.67 0.5 0.5 1.0\n Bi Bi0 1 0.09 0.0 0.0 1.0\n N N2 1 0.32 0.0 0.5 1.0\n N N3 1 0.32 0.5 0.0 1.0\n N N4 1 0.17 0.5 0.5 1.0\n", "composition": "BiCdN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.67 0.50 0.50\nBi\n0.09 0.00 0.00\nN\n0.32 0.00 0.50\nN\n0.32 0.50 0.00\nN\n0.17 0.50 0.50", "composition_energy": 0.9529999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01689", "zmatrix": "Ta\nSi 1 2.9\nN 2 1.8 1 49\nN 2 1.8 1 49 3 140\nN 2 1.8 3 96 4 -96", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nSi (1b) [N][Si]([N])([N])([N])([N])[N]\nN (1b) [Si][N][Si]\nN (2c) [Si]1[N@@]2[Ta]3[N@]41[Ta]2[N@]3[Si]4", "cif_p1": "data_TaSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 3.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSiN3\n_chemical_formula_sum 'Ta1 Si1 N3'\n_cell_volume 47.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.11 0.0 0.0 1.0\n Si Si1 1 0.51 0.5 0.5 1.0\n N N2 1 0.46 0.0 0.5 1.0\n N N3 1 0.46 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "N3SiTa", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nTa\n0.11 0.00 0.00\nSi\n0.51 0.50 0.50\nN\n0.46 0.00 0.50\nN\n0.46 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.42337864077669907, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01691", "zmatrix": "Sc\nIr 1 3.5\nS 2 2.2 1 45\nO 2 2.2 1 45 3 156\nO 2 2.3 4 76 3 -78", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O][Sc]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Ir]S([Ir][O])([Sc])[Sc]\nO (1c) [O][Ir]O[Ir][O].[Sc].[Sc]\nO (1d) [Ir]O[Ir]([S])([S])([O])[O]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_ScIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScIrSO2\n_chemical_formula_sum 'Sc1 Ir1 S1 O2'\n_cell_volume 79.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.12 0.0 0.0 1.0\n Ir Ir1 1 0.53 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrO2SSc", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSc\n0.12 0.00 0.00\nIr\n0.53 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.486, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01695", "zmatrix": "Y\nMn 1 3.3\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 1 45", "atoms_params": {}, "local_env": "P4/mmm\nY (1a) [N][Y]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1c) [Mn][N][Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]\nO (2e) [Mn]O[Mn]", "cif_p1": "data_YMnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMnNO2\n_chemical_formula_sum 'Y1 Mn1 N1 O2'\n_cell_volume 54.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnNO2Y", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nY\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.274, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01704", "zmatrix": "Te\nMo 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nMo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mo]\nTe (1b) [N][Te][N].[N].[N].[N].[N]\nN (3c) [Te][N][Te]", "cif_p1": "data_TeMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeMoN3\n_chemical_formula_sum 'Te1 Mo1 N3'\n_cell_volume 62.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.5 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MoN3Te", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTe\n0.50 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.661, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01708", "zmatrix": "Os\nPd 1 3.1\nN 2 2.0 1 44\nN 2 2.0 1 44 3 168\nO 2 1.9 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N].[O].[O].[O].[O]\nPd (1b) [N][Pd]([O])([O])([N])([N])[N]\nO (1b) [Pd]O[Pd]([N])([N])([N])[N]\nN (2c) [O][Pd][N]([Pd][O])([Os])[Os]", "cif_p1": "data_OsPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPdN2O\n_chemical_formula_sum 'Os1 Pd1 N2 O1'\n_cell_volume 61.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.14 0.0 0.0 1.0\n Pd Pd1 1 0.48 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "N2OOsPd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nOs\n0.14 0.00 0.00\nPd\n0.48 0.50 0.50\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.28300000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01714", "zmatrix": "Sr\nGe 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 3 90 1 44", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ge].[Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [O][Ge](F)(F)[O].[O].[O]", "cif_p1": "data_SrGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGeO2F\n_chemical_formula_sum 'Sr1 Ge1 O2 F1'\n_cell_volume 71.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeO2Sr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSr\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.784, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01716", "zmatrix": "Cs\nZr 1 3.9\nO 1 2.3 2 55\nO 1 2.3 2 55 3 121\nO 1 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Zr]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[O].[O].[O].[O].[O]\nO (2c) [Cs]O[Cs]", "cif_p1": "data_CsZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsZrO3\n_chemical_formula_sum 'Cs1 Zr1 O3'\n_cell_volume 91.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Zr Zr0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsO3Zr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.50 0.50 0.50\nZr\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.294, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01720", "zmatrix": "Zr\nTa 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zr]\nF (1b) F[Ta].[Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_ZrTaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTaO2F\n_chemical_formula_sum 'Zr1 Ta1 O2 F1'\n_cell_volume 72.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2TaZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.32, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01721", "zmatrix": "Ge\nOs 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Ge].[Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [O][Ge](F)([O])[O].[O].[F]", "cif_p1": "data_GeOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeOsO2F\n_chemical_formula_sum 'Ge1 Os1 O2 F1'\n_cell_volume 62.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeO2Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGe\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5860000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01726", "zmatrix": "Mn\nTe 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nMn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mn]\nTe (1b) [N][Te][N].[N].[N].[N].[N]\nN (3c) [Te][N][Te]", "cif_p1": "data_MnTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnTeN3\n_chemical_formula_sum 'Mn1 Te1 N3'\n_cell_volume 62.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MnN3Te", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6180000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01733", "zmatrix": "Ag\nB 1 3.1\nN 2 1.8 1 50\nN 2 1.8 1 50 3 131\nN 2 1.5 3 97 4 -97", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N][Ag]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (1b) [B][N].[B]\nB (1b) [N][B]([N])([N])[N].[N].[N]\nN (2c) [B][N]([Ag])([Ag])[B]", "cif_p1": "data_AgBN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBN3\n_chemical_formula_sum 'Ag1 B1 N3'\n_cell_volume 43.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.03 0.0 0.0 1.0\n B B1 1 0.54 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n N N4 1 0.97 0.5 0.5 1.0\n", "composition": "AgBN3", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nAg\n0.03 0.00 0.00\nB\n0.54 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nN\n0.97 0.50 0.50", "composition_energy": 0.42300000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01741", "zmatrix": "Hf\nZn 1 3.3\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nHf (1a) [N][Hf]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn]([O])([O])([O])([O])[N]\nO (2e) [Zn]O[Zn]", "cif_p1": "data_HfZnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfZnNO2\n_chemical_formula_sum 'Hf1 Zn1 N1 O2'\n_cell_volume 53.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNO2Zn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nHf\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.385, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01743", "zmatrix": "B\nPt 1 3.1\nO 1 1.8 2 49\nO 1 1.8 2 49 3 133\nO 1 1.4 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [O][Pt]([O])([O])[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [B][O]\nB (1b) [O][B]([O])([O])[O].[O]\nO (2c) [B]O[B].[O].[O].[Pt].[Pt]", "cif_p1": "data_BPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 3.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPtO3\n_chemical_formula_sum 'B1 Pt1 O3'\n_cell_volume 42.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.58 0.5 0.5 1.0\n Pt Pt0 1 0.02 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "BO3Pt", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nB\n0.58 0.50 0.50\nPt\n0.02 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.44, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01747", "zmatrix": "Zr\nPb 1 3.4\nN 1 2.3 2 42\nN 1 2.3 2 42 3 179\nN 2 2.3 4 70 3 -71", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])[N].[N].[N].[N].[N]\nPb (1b) [N][Pb]([N])([N])[N].[N].[N]\nN (1b) [Pb][N][Pb]([N])([N])[N].[N]\nN (2c) [N][Pb][N]([Pb][N])([Zr])[Zr]", "cif_p1": "data_ZrPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPbN3\n_chemical_formula_sum 'Zr1 Pb1 N3'\n_cell_volume 79.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.2 0.0 0.0 1.0\n Pb Pb1 1 0.56 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.04 0.5 0.5 1.0\n", "composition": "N3PbZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZr\n0.20 0.00 0.00\nPb\n0.56 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.04 0.50 0.50", "composition_energy": 0.9389999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01754", "zmatrix": "Si\nRu 1 3.2\nN 2 2.1 1 43\nO 2 1.9 3 105 1 -113\nF 2 2.1 1 46 3 160", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N][Si][N].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Ru]F.[O][Ru].[Si].[Si]\nN (1c) [O][Ru][N]([Ru][O])([Si])[Si]\nRu (1d) [N][Ru](F)(F)([O])([O])[N]\nO (1d) [Ru]O[Ru]([N])[N]", "cif_p1": "data_SiRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRuNOF\n_chemical_formula_sum 'Si1 Ru1 N1 O1 F1'\n_cell_volume 66.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.83 0.0 0.0 1.0\n Ru Ru1 1 0.48 0.5 0.5 1.0\n N N3 1 0.61 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.55 0.0 0.5 1.0\n", "composition": "FNORuSi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSi\n0.83 0.00 0.00\nRu\n0.48 0.50 0.50\nN\n0.61 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.55 0.00 0.50", "composition_energy": 0.370378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01761", "zmatrix": "Na\nNa 1 3.9\nN 1 2.3 2 39\nN 1 2.3 2 39 3 164\nO 2 2.0 3 52 4 58", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [N][Na].[N].[N].[N]\nO (1b) [Na]O[Na].[N].[N].[N].[N]\nNa (1b) [O][Na].[N].[N].[N].[N].[O]\nN (2c) [Na][N][Na].[O][Na].[O][Na]", "cif_p1": "data_Na2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Na2N2O\n_chemical_formula_sum 'Na2 N2 O1'\n_cell_volume 68.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.02 0.0 0.0 1.0\n Na Na1 1 0.66 0.5 0.5 1.0\n N N2 1 0.27 0.0 0.5 1.0\n N N3 1 0.27 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "N2Na2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.02 0.00 0.00\nNa\n0.66 0.50 0.50\nN\n0.27 0.00 0.50\nN\n0.27 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.258, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01771", "zmatrix": "V\nPb 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pb]\nV (1b) [N][V]([N])([N])([N])([N])[N]\nN (3c) [V][N][V]", "cif_p1": "data_VPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPbN3\n_chemical_formula_sum 'V1 Pb1 N3'\n_cell_volume 62.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3PbV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8859999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01776", "zmatrix": "Hf\nCd 1 3.3\nN 1 2.2 2 45\nN 1 2.2 2 45 3 159\nO 1 2.0 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N][Cd]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Hf]O[Hf]\nHf (1b) [N][Hf]([O])([O])([N])([N])[N]\nN (2c) [O][Hf][N]([Hf][O])([Cd])[Cd]", "cif_p1": "data_HfCdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCdN2O\n_chemical_formula_sum 'Hf1 Cd1 N2 O1'\n_cell_volume 78.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.42 0.5 0.5 1.0\n Cd Cd0 1 0.13 0.0 0.0 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.9 0.5 0.5 1.0\n", "composition": "CdHfN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.42 0.50 0.50\nCd\n0.13 0.00 0.00\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nO\n0.90 0.50 0.50", "composition_energy": 0.498, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01782", "zmatrix": "Y\nNi 1 3.3\nN 2 1.9 1 54\nN 2 1.9 1 54 3 122\nO 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nY (1a) [N][Y]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nNi (1b) [N][Ni]([O])([O])([N])([N])[N]\nO (1b) [Ni]O[Ni]\nN (2c) [Ni][N]([Y])([Y])[Ni]", "cif_p1": "data_YNiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YNiN2O\n_chemical_formula_sum 'Y1 Ni1 N2 O1'\n_cell_volume 53.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.01 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "N2NiOY", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nY\n0.01 0.00 0.00\nNi\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.28500000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01784", "zmatrix": "Cd\nW 1 3.4\nN 2 2.1 1 52\nN 2 2.1 1 52 3 127\nN 1 2.1 3 51 4 58", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W](=[N])([N])[N]\nN (1b) [Cd][N][Cd].[N].[N].[N].[N]\nCd (1b) [N][Cd][N].[N].[N].[N].[N]\nN (2c) [N][Cd]1[W]2[N][W]1[Cd]2[N]", "cif_p1": "data_CdWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdWN3\n_chemical_formula_sum 'Cd1 W1 N3'\n_cell_volume 70.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.73 0.5 0.5 1.0\n W W0 1 0.33 0.0 0.0 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n N N4 1 0.22 0.5 0.5 1.0\n", "composition": "CdN3W", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.73 0.50 0.50\nW\n0.33 0.00 0.00\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nN\n0.22 0.50 0.50", "composition_energy": 0.502, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01789", "zmatrix": "V\nIr 1 3.3\nN 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ir]\nN (1b) [V][N][V]\nO (1c) [V]O[V]\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VIrNO2\n_chemical_formula_sum 'V1 Ir1 N1 O2'\n_cell_volume 56.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrNO2V", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nV\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.278, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01794", "zmatrix": "Na\nSi 1 3.2\nS 2 2.2 1 65\nO 2 2.0 1 53 3 -108\nO 2 2.4 3 67 4 86", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Na]S([Si])([Si])([Na])([Na])[Na].[O].[O]\nO (1c) [Na][Si]O[Si][Na]\nO (1d) O=[Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_NaSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSiSO2\n_chemical_formula_sum 'Na1 Si1 S1 O2'\n_cell_volume 67.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.95 0.0 0.0 1.0\n Si Si1 1 0.6 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "NaO2SSi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.95 0.00 0.00\nSi\n0.60 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.5593786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01801", "zmatrix": "Be\nRu 1 3.0\nS 1 2.1 2 49\nO 1 2.1 2 45 3 157\nO 2 1.8 4 101 3 113", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [S][Be][S].[O].[O]\nS (1b) [O][Ru]S([Ru][O])([Be])[Be]\nO (1c) [O][Ru]O[Ru][O].[Be].[Be]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]([S])[S]", "cif_p1": "data_BeRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeRuSO2\n_chemical_formula_sum 'Be1 Ru1 S1 O2'\n_cell_volume 73.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.37 0.0 0.0 1.0\n Ru Ru1 1 0.54 0.5 0.5 1.0\n S S2 1 0.31 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BeO2RuS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBe\n0.37 0.00 0.00\nRu\n0.54 0.50 0.50\nS\n0.31 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.535, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01812", "zmatrix": "La\nTl 1 4.1\nO 1 2.4 2 55\nO 1 2.4 2 55 3 120\nO 1 2.4 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nO (1b) [La]O[La]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [La]O[La]", "cif_p1": "data_LaTlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTlO3\n_chemical_formula_sum 'La1 Tl1 O3'\n_cell_volume 105.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaO3Tl", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8770000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01816", "zmatrix": "B\nAs 1 3.3\nO 2 2.1 1 45\nO 2 1.7 3 102 1 121\nF 2 2.0 1 47 3 -150", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) [O][As]F.[O][As].[B].[B]\nO (1c) [O][As]O[As][O].[B].[B]\nO (1d) [As]O[As]\nAs (1d) [O][As](F)F.[O].[O].[O]", "cif_p1": "data_BAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAsO2F\n_chemical_formula_sum 'B1 As1 O2 F1'\n_cell_volume 65.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.13 0.0 0.0 1.0\n As As1 1 0.53 0.5 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.45 0.0 0.5 1.0\n", "composition": "AsBFO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nB\n0.13 0.00 0.00\nAs\n0.53 0.50 0.50\nO\n0.43 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.45 0.00 0.50", "composition_energy": 0.659, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01817", "zmatrix": "Sc\nAl 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -46\nF 1 2.1 2 54 4 119", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Sc].[Sc]\nO (1c) [Sc]O[Sc]\nSc (1d) [O][Sc](F)(F)([O])([O])[O]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScAlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAlO2F\n_chemical_formula_sum 'Sc1 Al1 O2 F1'\n_cell_volume 69.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.5 0.5 1.0\n Al Al0 1 0.01 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFO2Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.50 0.50 0.50\nAl\n0.01 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6940000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01819", "zmatrix": "Nb\nCu 1 3.0\nN 2 2.1 1 44\nN 2 2.1 1 44 3 180\nO 1 1.9 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N][Cu]([N])([N])[N]\nNb (1b) [N][Nb]([O])([O])([N])([N])[N]\nO (1b) [Nb]O[Nb]\nN (2c) [O][Nb][N]([Nb][O])([Cu])[Cu]", "cif_p1": "data_NbCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCuN2O\n_chemical_formula_sum 'Nb1 Cu1 N2 O1'\n_cell_volume 69.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.48 0.5 0.5 1.0\n Cu Cu0 1 0.31 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "CuN2NbO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.48 0.50 0.50\nCu\n0.31 0.00 0.00\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.262, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01824", "zmatrix": "Li\nLa 1 4.0\nN 2 2.3 1 54\nN 2 2.3 1 54 3 121\nO 2 2.3 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [La]O[La]\nLa (1b) [N][La]([O])([O])([N])([N])[N]\nN (2c) [La][N][La]", "cif_p1": "data_LiLaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiLaN2O\n_chemical_formula_sum 'Li1 La1 N2 O1'\n_cell_volume 95.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n La La1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LaLiN2O", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLi\n0.00 0.00 0.00\nLa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.24000000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01831", "zmatrix": "Li\nNb 1 3.5\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Nb]O[Nb]\nNb (1b) [O][Nb]([O])([O])([O])([O])[O]\nO (2c) [Nb]O[Nb]", "cif_p1": "data_LiNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNbO3\n_chemical_formula_sum 'Li1 Nb1 O3'\n_cell_volume 65.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiNbO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLi\n0.00 0.00 0.00\nNb\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.264, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01835", "zmatrix": "Ga\nTe 1 3.6\nN 2 2.2 1 46\nO 2 1.9 3 101 1 124\nF 2 2.2 1 49 4 -69", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Te].[Ga].[Ga].[Te]\nN (1c) [O][Te][N][Te][O].[Ga].[Ga]\nTe (1d) [O][Te]F.[N].[N].[O].[F]\nO (1d) [Te]O[Te]", "cif_p1": "data_GaTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaTeNOF\n_chemical_formula_sum 'Ga1 Te1 N1 O1 F1'\n_cell_volume 81.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.1 0.0 0.0 1.0\n Te Te1 1 0.54 0.5 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "FGaNOTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.10 0.00 0.00\nTe\n0.54 0.50 0.50\nN\n0.45 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.992, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01839", "zmatrix": "Zn\nAs 1 3.5\nS 1 2.2 2 43\nO 1 2.3 2 41 3 170\nO 1 2.4 4 68 3 -74", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [S][As][S].[O].[O].[O].[O].[O].[O]\nS (1b) [Zn]S([As])([As])[Zn].[O].[O]\nO (1c) [Zn]O[Zn].[O].[O].[As].[As]\nZn (1d) [O][Zn]([S])([S])([O])[O].[O]\nO (1d) [O][Zn][O].[O][Zn]", "cif_p1": "data_ZnAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnAsSO2\n_chemical_formula_sum 'Zn1 As1 S1 O2'\n_cell_volume 78.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.57 0.5 0.5 1.0\n As As0 1 0.15 0.0 0.0 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AsO2SZn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZn\n0.57 0.50 0.50\nAs\n0.15 0.00 0.00\nS\n0.42 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.8270000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01843", "zmatrix": "Ta\nW 1 3.0\nS 2 2.4 1 52\nO 1 2.1 2 45 3 146\nO 2 2.0 4 87 1 92", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([S])([S])[O]\nS (1b) [O][W@]12[Ta]3[S@@]42[Ta]1[W@@]34[O]\nO (1c) [O][W]1[Ta]2O[Ta]1[W]2[O]\nW (1d) [O][W]([S])([S])([O])([O])[O]\nO (1d) [W]O[W]([S])[S]", "cif_p1": "data_TaWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaWSO2\n_chemical_formula_sum 'Ta1 W1 S1 O2'\n_cell_volume 78.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.41 0.0 0.0 1.0\n W W1 1 0.4 0.5 0.5 1.0\n S S2 1 0.13 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.87 0.5 0.5 1.0\n", "composition": "O2STaW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTa\n0.41 0.00 0.00\nW\n0.40 0.50 0.50\nS\n0.13 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.87 0.50 0.50", "composition_energy": 0.542, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01850", "zmatrix": "Fe\nCo 1 3.3\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Fe].[Fe]\nN (1c) [Fe][N][Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe](F)(F)([O])([O])[N]", "cif_p1": "data_FeCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCoNOF\n_chemical_formula_sum 'Fe1 Co1 N1 O1 F1'\n_cell_volume 56.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFFeNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.20600000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01852", "zmatrix": "V\nRu 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[V]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([N])([N])[N]\nN (2e) [Ru][N][Ru]", "cif_p1": "data_VRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRuN2O\n_chemical_formula_sum 'V1 Ru1 N2 O1'\n_cell_volume 58.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2ORuV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.27, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01875", "zmatrix": "Ca\nW 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N][Ca][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [W][N][W]\nO (1c) [W]O[W]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_CaWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaWNO2\n_chemical_formula_sum 'Ca1 W1 N1 O2'\n_cell_volume 64.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaNO2W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.494, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01877", "zmatrix": "Mg\nBe 1 3.4\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Mg]O[Mg]\nMg (1b) [N][Mg][O].[N].[N].[N].[O]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_MgBeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgBeN2O\n_chemical_formula_sum 'Mg1 Be1 N2 O1'\n_cell_volume 58.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeMgN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nBe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.394, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01879", "zmatrix": "Ga\nMo 1 3.1\nN 2 2.1 1 44\nN 2 2.1 1 44 3 175\nN 2 1.8 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N]\nN (1b) [Mo][N][Mo]\nMo (1b) [N][Mo]([N])([N])([N])([N])[N]\nN (2c) [N][Mo][N]([Mo][N])([Ga])[Ga]", "cif_p1": "data_GaMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaMoN3\n_chemical_formula_sum 'Ga1 Mo1 N3'\n_cell_volume 67.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.24 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.93 0.5 0.5 1.0\n", "composition": "GaMoN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nGa\n0.24 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.93 0.50 0.50", "composition_energy": 0.6779999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01890", "zmatrix": "Ag\nGe 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ag]\nO (1b) [Ge]O[Ge]\nGe (1b) [O][Ge]([O])([O])[O].[O].[O]\nO (2c) [Ge]O[Ge]", "cif_p1": "data_AgGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgGeO3\n_chemical_formula_sum 'Ag1 Ge1 O3'\n_cell_volume 55.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.01 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AgGeO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAg\n0.01 0.00 0.00\nGe\n0.51 0.50 0.50\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.595, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01894", "zmatrix": "Rb\nSn 1 4.1\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbSnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 4.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSnNOF\n_chemical_formula_sum 'Rb1 Sn1 N1 O1 F1'\n_cell_volume 107.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORbSn", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nRb\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.786, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01895", "zmatrix": "Cd\nIn 1 3.6\nO 1 2.1 2 55\nO 1 2.1 2 55 3 120\nO 1 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[In]\nO (1b) [Cd]O[Cd]\nCd (1b) [O][Cd]([O])([O])([O])([O])[O]\nO (2c) [Cd]O[Cd]", "cif_p1": "data_CdInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdInO3\n_chemical_formula_sum 'Cd1 In1 O3'\n_cell_volume 72.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdInO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.50 0.50 0.50\nIn\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.0070000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01907", "zmatrix": "Sn\nSb 1 3.7\nN 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nF 2 2.2 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Sb].[Sb]\nN (1c) [Sb][N][Sb]\nSb (1d) [N][Sb]([O])[N].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_SnSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnSbNOF\n_chemical_formula_sum 'Sn1 Sb1 N1 O1 F1'\n_cell_volume 80.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSbSn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSn\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.195, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01909", "zmatrix": "Te\nOs 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Os].[Os]\nN (1c) [Os][N][Os]\nOs (1d) [N][Os](F)(F)([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_TeOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeOsNOF\n_chemical_formula_sum 'Te1 Os1 N1 O1 F1'\n_cell_volume 69.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOOsTe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTe\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6140000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01910", "zmatrix": "Nb\nPb 1 3.9\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Nb]\nF (1b) F[Pb].[Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [O][Pb](F)([O])[O].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_NbPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbPbO2F\n_chemical_formula_sum 'Nb1 Pb1 O2 F1'\n_cell_volume 90.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNbO2Pb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nNb\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8920000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01917", "zmatrix": "Ca\nCu 1 3.2\nN 2 2.1 1 56\nO 1 2.2 2 43 3 -147\nO 1 2.1 3 52 4 77", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N][Cu]([O])([O])[N]\nN (1b) [O][Ca][N]([Ca][O])([Cu])[Cu]\nO (1c) [O][Ca]O[Ca][O].[Cu].[Cu]\nO (1d) [O][Ca]O[Ca].[N].[N].[O]\nCa (1d) [O][Ca][O].[N].[N].[O].[O]", "cif_p1": "data_CaCuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCuNO2\n_chemical_formula_sum 'Ca1 Cu1 N1 O2'\n_cell_volume 72.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.53 0.5 0.5 1.0\n Cu Cu0 1 0.24 0.0 0.0 1.0\n N N2 1 0.14 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "CaCuNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.53 0.50 0.50\nCu\n0.24 0.00 0.00\nN\n0.14 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.432, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01935", "zmatrix": "Tl\nMo 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nMo (1a) [O][Mo]([O])([O])([O])([O])[O]\nTl (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nO (3d) [Mo]O[Mo]", "cif_p1": "data_TlMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlMoO3\n_chemical_formula_sum 'Tl1 Mo1 O3'\n_cell_volume 67.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoO3Tl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTl\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9160000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01940", "zmatrix": "Cs\nLa 1 4.2\nN 1 2.4 2 55\nO 1 2.4 3 90 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[La]\nF (1b) F[Cs].[Cs]\nN (1c) [Cs][N][Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[F].[F]", "cif_p1": "data_CsLaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79\n_cell_length_b 4.79\n_cell_length_c 4.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLaNOF\n_chemical_formula_sum 'Cs1 La1 N1 O1 F1'\n_cell_volume 109.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n La La0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFLaNO", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.50 0.50 0.50\nLa\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.241, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01943", "zmatrix": "Ag\nBi 1 3.4\nN 1 2.2 2 44\nO 1 2.1 2 46 3 154\nO 1 2.1 3 76 4 79", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N][Bi]([O])[N].[O].[O].[O].[O].[O]\nN (1b) [O][Ag][N]([Ag][O])([Bi])[Bi]\nO (1c) [O][Ag]O[Ag][O].[Bi].[Bi]\nO (1d) [Ag]O[Ag]([O])([O])([N])[N]\nAg (1d) [N][Ag]([O])([O])([O])([O])[N]", "cif_p1": "data_AgBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBiNO2\n_chemical_formula_sum 'Ag1 Bi1 N1 O2'\n_cell_volume 73.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.56 0.5 0.5 1.0\n Bi Bi0 1 0.15 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "AgBiNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.56 0.50 0.50\nBi\n0.15 0.00 0.00\nN\n0.44 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.7430000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01949", "zmatrix": "Hg\nPb 1 3.8\nN 1 2.2 2 55\nN 1 2.2 2 55 3 121\nO 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pb]\nO (1b) [Hg]O[Hg]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [Hg][N][Hg]", "cif_p1": "data_HgPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPbN2O\n_chemical_formula_sum 'Hg1 Pb1 N2 O1'\n_cell_volume 82.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN2OPb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nHg\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.246, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01950", "zmatrix": "Ga\nRu 1 3.4\nS 1 2.3 2 42\nO 1 2.2 2 43 3 171\nO 1 2.3 3 70 4 74", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O][Ru]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Ga]S([Ru])([Ru])[Ga].[O].[O]\nO (1c) [Ga]O[Ga].[O].[O].[Ru].[Ru]\nGa (1d) [O][Ga]([O])[O].[O].[S].[S]\nO (1d) [S][Ga][S].[O][Ga]", "cif_p1": "data_GaRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaRuSO2\n_chemical_formula_sum 'Ga1 Ru1 S1 O2'\n_cell_volume 75.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.56 0.5 0.5 1.0\n Ru Ru0 1 0.16 0.0 0.0 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GaO2RuS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nGa\n0.56 0.50 0.50\nRu\n0.16 0.00 0.00\nS\n0.38 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.865, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01952", "zmatrix": "Sc\nIr 1 3.2\nO 2 2.1 1 44\nO 2 2.1 3 78 1 -67\nF 2 2.1 1 45 4 100", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O][Sc](F)(F)[O].[O].[O].[O].[O]\nF (1b) [O][Ir]([Sc])[Sc].[O][Ir]F\nO (1c) [O][Ir]O[Ir][O].[Sc].[Sc]\nO (1d) [Ir]O[Ir](F)(F)([O])[O]\nIr (1d) [O][Ir](F)(F)([O])([O])[O]", "cif_p1": "data_ScIrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScIrO2F\n_chemical_formula_sum 'Sc1 Ir1 O2 F1'\n_cell_volume 71.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.19 0.0 0.0 1.0\n Ir Ir1 1 0.52 0.5 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.42 0.0 0.5 1.0\n", "composition": "FIrO2Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.19 0.00 0.00\nIr\n0.52 0.50 0.50\nO\n0.41 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.42 0.00 0.50", "composition_energy": 0.262, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01960", "zmatrix": "Ta\nRe 1 2.9\nN 2 2.0 1 46\nN 2 2.0 1 46 3 156\nO 1 1.8 3 107 4 -107", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [N][Re]([N])([N])[N]\nTa (1b) [N][Ta]([O])([O])([N])([N])[N]\nO (1b) [Ta]O[Ta]\nN (2c) [O][Ta][N]([Ta][O])([Re])[Re]", "cif_p1": "data_TaReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaReN2O\n_chemical_formula_sum 'Ta1 Re1 N2 O1'\n_cell_volume 67.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.48 0.5 0.5 1.0\n Re Re0 1 0.32 0.0 0.0 1.0\n N N2 1 0.32 0.0 0.5 1.0\n N N3 1 0.32 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "N2OReTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.48 0.50 0.50\nRe\n0.32 0.00 0.00\nN\n0.32 0.00 0.50\nN\n0.32 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.34500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01971", "zmatrix": "Ta\nMo 1 3.1\nN 2 2.1 1 43\nO 2 1.9 3 104 1 -109\nF 4 2.2 2 64 1 45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]=[N].[F].[F].[F].[F]\nF (1b) [O][Mo]1[Ta][Mo]([Ta]1)([O])F.[Ta].[Ta]\nN (1c) [O][Mo][N]([Mo][O])([Ta])[Ta]\nMo (1d) [N][Mo](F)(F)([O])([O])[N]\nO (1d) [N][Mo](O[Mo](F)F)[N]", "cif_p1": "data_TaMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaMoNOF\n_chemical_formula_sum 'Ta1 Mo1 N1 O1 F1'\n_cell_volume 65.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.85 0.0 0.0 1.0\n Mo Mo1 1 0.56 0.5 0.5 1.0\n N N3 1 0.68 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n F F2 1 0.32 0.0 0.5 1.0\n", "composition": "FMoNOTa", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.85 0.00 0.00\nMo\n0.56 0.50 0.50\nN\n0.68 0.50 0.00\nO\n0.08 0.50 0.50\nF\n0.32 0.00 0.50", "composition_energy": 0.316, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01977", "zmatrix": "Hf\nOs 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Os][N][Os]\nO (1c) [Os]O[Os]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_HfOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfOsNO2\n_chemical_formula_sum 'Hf1 Os1 N1 O2'\n_cell_volume 60.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNO2Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.298, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01981", "zmatrix": "Mg\nGe 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mg]\nN (1b) [Ge][N][Ge]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (2c) [Ge][N][Ge]", "cif_p1": "data_MgGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgGeN3\n_chemical_formula_sum 'Mg1 Ge1 N3'\n_cell_volume 56.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GeMgN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMg\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6969999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01983", "zmatrix": "Ge\nPb 1 4.0\nS 1 2.3 2 44\nO 1 2.2 2 50 3 142\nO 1 1.8 4 99 3 109", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [S][Pb][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Ge]S([Pb])([Pb])[Ge].[O].[O]\nO (1c) [Ge]O[Ge].[O].[O].[Pb].[Pb].[Pb].[Pb]\nO (1d) [O][Ge]\nGe (1d) [O][Ge]([S])([O])[O].[S]", "cif_p1": "data_GePbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePbSO2\n_chemical_formula_sum 'Ge1 Pb1 S1 O2'\n_cell_volume 82.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.59 0.5 0.5 1.0\n Pb Pb0 1 0.01 0.0 0.0 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "GeO2PbS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGe\n0.59 0.50 0.50\nPb\n0.01 0.00 0.00\nS\n0.41 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 1.4360000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01987", "zmatrix": "Ti\nPb 1 3.4\nN 1 2.0 2 49\nN 1 2.0 2 49 3 138\nO 1 1.8 3 98 4 -98", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N][Pb]([N])([N])[N].[N].[N].[N].[N].[O].[O].[O].[O]\nTi (1b) [N][Ti]([O])([O])([N])([N])[N]\nO (1b) [Ti]O[Ti]\nN (2c) [O][Ti][N]([Ti][O])([Pb])[Pb]", "cif_p1": "data_TiPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPbN2O\n_chemical_formula_sum 'Ti1 Pb1 N2 O1'\n_cell_volume 65.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.52 0.5 0.5 1.0\n Pb Pb0 1 0.06 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "N2OPbTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.52 0.50 0.50\nPb\n0.06 0.00 0.00\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.8780000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01988", "zmatrix": "Bi\nB 1 3.4\nS 2 2.4 1 56\nO 1 2.3 2 45 3 -154\nO 1 2.1 3 53 4 84", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[S].[S]\nS (1b) [O][Bi]S[Bi][O].[B].[B]\nO (1c) [O][Bi]O[Bi][O].[B].[B]\nO (1d) [Bi]O[Bi]([O])[O].[S].[S]\nBi (1d) [O][Bi]([O])[O].[O].[S].[S]", "cif_p1": "data_BiBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiBSO2\n_chemical_formula_sum 'Bi1 B1 S1 O2'\n_cell_volume 95.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.53 0.5 0.5 1.0\n B B0 1 0.29 0.0 0.0 1.0\n S S2 1 0.16 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "BBiO2S", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBi\n0.53 0.50 0.50\nB\n0.29 0.00 0.00\nS\n0.16 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 1.092, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01989", "zmatrix": "Ba\nRh 1 3.6\nN 2 2.0 1 54\nO 2 2.1 1 50 3 127\nO 2 2.1 4 83 1 -49", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [Rh][N][Rh]\nO (1c) [Ba]O[Rh]O[Rh]O[Ba]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]([O])[O]", "cif_p1": "data_BaRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaRhNO2\n_chemical_formula_sum 'Ba1 Rh1 N1 O2'\n_cell_volume 68.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.01 0.0 0.0 1.0\n Rh Rh1 1 0.52 0.5 0.5 1.0\n N N2 1 0.51 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BaNO2Rh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.01 0.00 0.00\nRh\n0.52 0.50 0.50\nN\n0.51 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6060000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-01993", "zmatrix": "Al\nCu 1 2.9\nN 1 2.0 2 44\nN 1 2.0 2 44 3 172\nO 2 2.0 3 75 4 75", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nO (1b) [Cu]O[Cu]([N])([N])([N])[N]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) [O][Cu][N]([Cu][O])([Al])[Al]", "cif_p1": "data_AlCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCuN2O\n_chemical_formula_sum 'Al1 Cu1 N2 O1'\n_cell_volume 57.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.58 0.0 0.0 1.0\n Cu Cu1 1 0.8 0.5 0.5 1.0\n N N2 1 0.66 0.0 0.5 1.0\n N N3 1 0.66 0.5 0.0 1.0\n O O4 1 0.28 0.5 0.5 1.0\n", "composition": "AlCuN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.58 0.00 0.00\nCu\n0.80 0.50 0.50\nN\n0.66 0.00 0.50\nN\n0.66 0.50 0.00\nO\n0.28 0.50 0.50", "composition_energy": 0.708, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01997", "zmatrix": "Li\nAs 1 2.9\nS 1 3.0 2 66\nO 2 2.0 1 45 3 128\nO 1 1.9 3 43 4 95", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O][As]([S])[O].[S]\nS (1b) [As]S(=O)(=O)[As]\nO (1c) [As]O[As].[Li][O].[Li][O]\nO (1d) [Li]O[S].[Li][O].[O].[S]\nLi (1d) [Li][O].[O].[O].[O]", "cif_p1": "data_LiAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAsSO2\n_chemical_formula_sum 'Li1 As1 S1 O2'\n_cell_volume 65.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.67 0.5 0.5 1.0\n As As0 1 0.74 0.0 0.0 1.0\n S S2 1 0.13 0.0 0.5 1.0\n O O3 1 0.74 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "AsLiO2S", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLi\n0.67 0.50 0.50\nAs\n0.74 0.00 0.00\nS\n0.13 0.00 0.50\nO\n0.74 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.7280000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-01999", "zmatrix": "Sc\nHg 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_ScHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScHgNOF\n_chemical_formula_sum 'Sc1 Hg1 N1 O1 F1'\n_cell_volume 78.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNOSc", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSc\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5830000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02000", "zmatrix": "In\nAu 1 3.2\nO 2 2.2 1 43\nO 2 2.2 1 43 3 179\nO 1 2.0 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [O][Au]([O])([O])[O]\nIn (1b) [O][In]([O])[O].[O].[O].[O]\nO (1b) [O][In]([O])[O].[O][In].[O]\nO (2c) [Au]O[Au].[O][In].[O][In]", "cif_p1": "data_InAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAuO3\n_chemical_formula_sum 'In1 Au1 O3'\n_cell_volume 79.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.52 0.5 0.5 1.0\n Au Au0 1 0.27 0.0 0.0 1.0\n O O2 1 0.39 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AuInO3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.52 0.50 0.50\nAu\n0.27 0.00 0.00\nO\n0.39 0.00 0.50\nO\n0.39 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.8180000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02005", "zmatrix": "Li\nAl 1 3.3\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Al].[Al]\nN (1c) [Al][N][Al]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al](F)(F)([O])([O])[N]", "cif_p1": "data_LiAlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAlNOF\n_chemical_formula_sum 'Li1 Al1 N1 O1 F1'\n_cell_volume 55.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFLiNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7090000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02008", "zmatrix": "Ba\nTi 1 3.5\nO 2 2.0 1 53\nO 2 2.0 1 53 3 125\nO 2 1.8 3 93 4 -93", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (1b) [Ti]O[Ti]\nO (2c) O1[Ti]2[Ba][Ti]1[Ba]2", "cif_p1": "data_BaTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTiO3\n_chemical_formula_sum 'Ba1 Ti1 O3'\n_cell_volume 65.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.01 0.0 0.0 1.0\n Ti Ti1 1 0.52 0.5 0.5 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "BaO3Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBa\n0.01 0.00 0.00\nTi\n0.52 0.50 0.50\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.5609999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02011", "zmatrix": "Rb\nZr 1 3.9\nN 2 2.2 1 52\nN 2 2.2 1 52 3 127\nO 2 2.0 3 95 4 -95", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nZr (1b) [N][Zr]([O])([O])([N])([N])[N]\nO (1b) [Zr]O[Zr]\nN (2c) [Rb][N]([Zr])([Zr])[Rb]", "cif_p1": "data_RbZrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbZrN2O\n_chemical_formula_sum 'Rb1 Zr1 N2 O1'\n_cell_volume 85.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.01 0.0 0.0 1.0\n Zr Zr1 1 0.53 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "N2ORbZr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.01 0.00 0.00\nZr\n0.53 0.50 0.50\nN\n0.49 0.00 0.50\nN\n0.49 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.30700000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02013", "zmatrix": "Cs\nSb 1 3.8\nS 2 2.5 1 64\nO 2 2.4 1 56 3 -106\nO 2 1.9 4 97 1 49", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Sb]S([Cs])([Cs])([Cs])([Cs])[Sb].[O].[O]\nO (1c) [Sb]O[Sb]([Cs])[Cs]\nO (1d) [O][Sb]\nSb (1d) [O][Sb]([O])[O].[S].[S]", "cif_p1": "data_CsSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSbSO2\n_chemical_formula_sum 'Cs1 Sb1 S1 O2'\n_cell_volume 108.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.97 0.0 0.0 1.0\n Sb Sb1 1 0.59 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CsO2SSb", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.97 0.00 0.00\nSb\n0.59 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.8880000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02015", "zmatrix": "Ga\nNi 1 3.3\nO 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Ni].[Ni]\nO (1c) [Ni]O[Ni]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_GaNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaNiO2F\n_chemical_formula_sum 'Ga1 Ni1 O2 F1'\n_cell_volume 57.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaNiO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6000000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02020", "zmatrix": "K\nZr 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Zr]\nN (1b) [K][N][K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[O].[O]", "cif_p1": "data_KZrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KZrNO2\n_chemical_formula_sum 'K1 Zr1 N1 O2'\n_cell_volume 71.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Zr Zr0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KNO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.50 0.50 0.50\nZr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29300000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02026", "zmatrix": "Cs\nRb 1 5.0\nS 2 2.9 1 54\nO 2 2.9 1 54 3 121\nO 2 2.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Cs]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_CsRbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.71\n_cell_length_b 5.71\n_cell_length_c 5.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsRbSO2\n_chemical_formula_sum 'Cs1 Rb1 S1 O2'\n_cell_volume 185.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Rb Rb1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsO2RbS", "crystal_llm_rep": "5.7 5.7 5.7\n90 90 90\nCs\n0.00 0.00 0.00\nRb\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.479, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02032", "zmatrix": "Mg\nV 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[V].[V]\nO (1c) [V]O[V]\nV (1d) [O][V](F)(F)([O])([O])[O]\nO (1d) [V]O[V]", "cif_p1": "data_MgVO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgVO2F\n_chemical_formula_sum 'Mg1 V1 O2 F1'\n_cell_volume 63.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgO2V", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.297, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02034", "zmatrix": "Y\nCd 1 3.7\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) F[Cd].[Cd]\nN (1c) [Cd][N][Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [N][Cd](F)(F)([O])([O])[N]", "cif_p1": "data_YCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCdNOF\n_chemical_formula_sum 'Y1 Cd1 N1 O1 F1'\n_cell_volume 76.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFNOY", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nY\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.479, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02039", "zmatrix": "K\nPd 1 3.9\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nO (1b) [K]O[K]\nK (1b) [O][K].[O].[O].[O].[O].[O]\nO (2c) [K]O[K]", "cif_p1": "data_KPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPdO3\n_chemical_formula_sum 'K1 Pd1 O3'\n_cell_volume 87.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KO3Pd", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02040", "zmatrix": "Co\nSn 1 3.2\nN 1 2.0 2 45\nN 1 2.0 2 45 3 156\nN 1 1.7 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N][Sn]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Co][N][Co]\nCo (1b) [N][Co]([N])([N])([N])([N])[N]\nN (2c) [N][Co][N]([Co][N])([Sn])[Sn]", "cif_p1": "data_CoSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSnN3\n_chemical_formula_sum 'Co1 Sn1 N3'\n_cell_volume 56.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.55 0.5 0.5 1.0\n Sn Sn0 1 0.13 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "CoN3Sn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCo\n0.55 0.50 0.50\nSn\n0.13 0.00 0.00\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.7879999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02045", "zmatrix": "Cd\nFe 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Fe]\nO (1b) [Cd]O[Cd]\nCd (1b) [N][Cd]([O])([O])([N])([N])[N]\nN (2c) [Cd][N][Cd]", "cif_p1": "data_CdFeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdFeN2O\n_chemical_formula_sum 'Cd1 Fe1 N2 O1'\n_cell_volume 72.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CdFeN2O", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.43900000000000006, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02051", "zmatrix": "Rb\nSn 1 3.7\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nSn (1a) [O][Sn]([O])([O])[O].[O].[O]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Sn]O[Sn]", "cif_p1": "data_RbSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSnO3\n_chemical_formula_sum 'Rb1 Sn1 O3'\n_cell_volume 75.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RbSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRb\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7870000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02055", "zmatrix": "V\nGe 1 3.4\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nGe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ge]\nV (1b) [N][V]([N])([N])([N])([N])[N]\nN (3c) [V][N][V]", "cif_p1": "data_VGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VGeN3\n_chemical_formula_sum 'V1 Ge1 N3'\n_cell_volume 58.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN3V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6020000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02066", "zmatrix": "Ti\nOs 1 2.9\nN 2 2.0 1 46\nN 2 2.0 1 46 3 158\nO 1 1.7 3 107 4 -106", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N]\nTi (1b) [N][Ti]([O])([O])([N])([N])[N]\nO (1b) [Ti]O[Ti]\nN (2c) [O][Ti][N]([Ti][O])([Os])[Os]", "cif_p1": "data_TiOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiOsN2O\n_chemical_formula_sum 'Ti1 Os1 N2 O1'\n_cell_volume 62.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.34 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "N2OOsTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.51 0.50 0.50\nOs\n0.34 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.252, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02069", "zmatrix": "Bi\nRh 1 3.9\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Rh]\nF (1b) F[Bi].[Bi]\nN (1c) [Bi][N][Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [N][Bi]([O])[N].[O].[F].[F]", "cif_p1": "data_BiRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiRhNOF\n_chemical_formula_sum 'Bi1 Rh1 N1 O1 F1'\n_cell_volume 87.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFNORh", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBi\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7500000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02073", "zmatrix": "Li\nCr 1 3.2\nO 1 1.8 2 54\nO 1 1.8 3 89 2 -45\nF 1 1.8 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) [Li]F.[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[F].[F]", "cif_p1": "data_LiCrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrO2F\n_chemical_formula_sum 'Li1 Cr1 O2 F1'\n_cell_volume 50.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFLiO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.51 0.50 0.50\nCr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21000000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02078", "zmatrix": "Ta\nGa 1 3.1\nO 2 2.0 1 44\nO 2 2.0 1 44 3 163\nO 2 2.1 3 77 4 77", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [O][Ta]([O])([O])[O].[O].[O].[O].[O]\nGa (1b) [O][Ga]([O])[O].[O].[O].[O]\nO (1b) [O][Ga]([O])[O].[O][Ga].[O]\nO (2c) [O][Ga]O[Ga][O].[Ta].[Ta]", "cif_p1": "data_TaGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaGaO3\n_chemical_formula_sum 'Ta1 Ga1 O3'\n_cell_volume 59.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.18 0.0 0.0 1.0\n Ga Ga1 1 0.53 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaO3Ta", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTa\n0.18 0.00 0.00\nGa\n0.53 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6760000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02082", "zmatrix": "In\nRe 1 3.6\nO 2 2.1 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) F[Re].[Re]\nO (1c) [Re]O[Re]\nRe (1d) [O][Re](F)(F)([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_InReO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InReO2F\n_chemical_formula_sum 'In1 Re1 O2 F1'\n_cell_volume 69.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInO2Re", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIn\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8350000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02083", "zmatrix": "Na\nBe 1 3.5\nO 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Na]O[Na]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Na]O[Na]", "cif_p1": "data_NaBeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBeO3\n_chemical_formula_sum 'Na1 Be1 O3'\n_cell_volume 66.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BeNaO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNa\n0.51 0.50 0.50\nBe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.295, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02084", "zmatrix": "Rb\nSr 1 4.6\nS 2 2.7 1 54\nO 2 2.7 3 90 1 -44\nO 2 2.7 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Rb]\nS (1b) [Sr]S[Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [O][Sr][O].[O].[O].[S].[S]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_RbSrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.33\n_cell_length_b 5.33\n_cell_length_c 5.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSrSO2\n_chemical_formula_sum 'Rb1 Sr1 S1 O2'\n_cell_volume 151.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Sr Sr1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2RbSSr", "crystal_llm_rep": "5.3 5.3 5.3\n90 90 90\nRb\n0.00 0.00 0.00\nSr\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.669, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02087", "zmatrix": "Sb\nOs 1 3.2\nO 2 2.2 1 43\nO 2 2.2 1 43 3 178\nO 1 2.2 4 72 3 -73", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [O][Os]([O])([O])[O]\nSb (1b) [O][Sb]([O])[O].[O].[O].[O]\nO (1b) [O][Sb]([O])[O].[O][Sb].[O]\nO (2c) [Os]O[Os].[O][Sb].[O][Sb]", "cif_p1": "data_SbOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbOsO3\n_chemical_formula_sum 'Sb1 Os1 O3'\n_cell_volume 72.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.61 0.5 0.5 1.0\n Os Os0 1 0.31 0.0 0.0 1.0\n O O2 1 0.45 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "O3OsSb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSb\n0.61 0.50 0.50\nOs\n0.31 0.00 0.00\nO\n0.45 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.6660000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02111", "zmatrix": "Cd\nBi 1 3.9\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Bi].[Bi]\nN (1c) [Bi][N][Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [N][Bi]([O])[N].[O].[F].[F]", "cif_p1": "data_CdBiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdBiNOF\n_chemical_formula_sum 'Cd1 Bi1 N1 O1 F1'\n_cell_volume 87.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiCdFNO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCd\n0.00 0.00 0.00\nBi\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.925, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02117", "zmatrix": "Y\nTa 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta]\nO (2c) [Ta]O[Ta]", "cif_p1": "data_YTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTaO3\n_chemical_formula_sum 'Y1 Ta1 O3'\n_cell_volume 67.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3TaY", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nY\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.333, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02122", "zmatrix": "Co\nRh 1 3.2\nN 1 1.8 2 55\nN 1 1.8 2 55 3 120\nO 1 1.8 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nRh (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Rh]\nO (1c) [Co]O[Co]\nCo (1d) [N][Co]([O])([O])([N])([N])[N]\nN (2e) [Co][N][Co]", "cif_p1": "data_CoRhN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 3.67\n_cell_length_c 3.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoRhN2O\n_chemical_formula_sum 'Co1 Rh1 N2 O1'\n_cell_volume 49.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoN2ORh", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCo\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.265, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02129", "zmatrix": "Cs\nMn 1 3.9\nO 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nO 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mn]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[O].[O].[O].[O].[O]\nO (2c) [Cs]O[Cs]", "cif_p1": "data_CsMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMnO3\n_chemical_formula_sum 'Cs1 Mn1 O3'\n_cell_volume 89.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsMnO3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.50 0.50 0.50\nMn\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.238, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02141", "zmatrix": "Fe\nNi 1 3.0\nO 2 2.0 1 45\nO 2 1.9 3 100 1 -116\nF 2 1.9 1 51 4 66", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O][Fe][O].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Ni]F.[O][Ni].[Fe].[Fe]\nO (1c) [O][Ni]O[Ni][O].[Fe].[Fe]\nO (1d) [Ni]O[Ni]([O])[O]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_FeNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNiO2F\n_chemical_formula_sum 'Fe1 Ni1 O2 F1'\n_cell_volume 57.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.98 0.0 0.0 1.0\n Ni Ni1 1 0.63 0.5 0.5 1.0\n O O3 1 0.72 0.5 0.0 1.0\n O O4 1 0.14 0.5 0.5 1.0\n F F2 1 0.63 0.0 0.5 1.0\n", "composition": "FFeNiO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.98 0.00 0.00\nNi\n0.63 0.50 0.50\nO\n0.72 0.50 0.00\nO\n0.14 0.50 0.50\nF\n0.63 0.00 0.50", "composition_energy": 0.198, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02144", "zmatrix": "Na\nMn 1 3.2\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nO 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [N][Na].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Mn]O[Mn]\nMn (1b) [N][Mn]([O])([O])([N])([N])[N]\nN (2c) [Mn][N][Mn]", "cif_p1": "data_NaMnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMnN2O\n_chemical_formula_sum 'Na1 Mn1 N2 O1'\n_cell_volume 51.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnN2NaO", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nNa\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.241, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02155", "zmatrix": "Nb\nPb 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Nb]\nF (1b) F[Pb].[Pb]\nN (1c) [Pb][N][Pb]\nPb (1d) [N][Pb](F)([O])[N].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_NbPbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbPbNOF\n_chemical_formula_sum 'Nb1 Pb1 N1 O1 F1'\n_cell_volume 84.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNbOPb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNb\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.901, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02167", "zmatrix": "Be\nIr 1 2.9\nN 1 1.9 2 46\nN 1 1.9 2 46 3 157\nN 2 1.7 3 111 4 -110", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [N][Be][N].[N].[N]\nN (1b) [Ir][N][Ir]\nIr (1b) [N][Ir]([N])([N])([N])([N])[N]\nN (2c) [N][Ir][N]([Ir][N])([Be])[Be]", "cif_p1": "data_BeIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeIrN3\n_chemical_formula_sum 'Be1 Ir1 N3'\n_cell_volume 58.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.27 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.31 0.0 0.5 1.0\n N N3 1 0.31 0.5 0.0 1.0\n N N4 1 0.93 0.5 0.5 1.0\n", "composition": "BeIrN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nBe\n0.27 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.31 0.00 0.50\nN\n0.31 0.50 0.00\nN\n0.93 0.50 0.50", "composition_energy": 0.36500000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02170", "zmatrix": "Ca\nLa 1 4.1\nO 2 2.3 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.3 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[La].[La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [O][La](F)(F)([O])([O])[O]", "cif_p1": "data_CaLaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaLaO2F\n_chemical_formula_sum 'Ca1 La1 O2 F1'\n_cell_volume 103.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n La La1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFLaO2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCa\n0.00 0.00 0.00\nLa\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.425, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02178", "zmatrix": "Ni\nSb 1 3.4\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nN (1b) [Sb][N][Sb]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb]([O])[O].[N].[N].[O]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_NiSbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSbNO2\n_chemical_formula_sum 'Ni1 Sb1 N1 O2'\n_cell_volume 61.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NNiO2Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNi\n0.00 0.00 0.00\nSb\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.653, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02179", "zmatrix": "Zn\nSb 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sb]\nZn (1b) [N][Zn]([N])([N])([N])([N])[N]\nN (3c) [Zn][N][Zn]", "cif_p1": "data_ZnSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSbN3\n_chemical_formula_sum 'Zn1 Sb1 N3'\n_cell_volume 62.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3SbZn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7799999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02196", "zmatrix": "Na\nRu 1 3.4\nN 2 2.0 1 53\nN 2 2.0 1 53 3 125\nO 1 2.0 3 49 4 57", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N]\nO (1b) [Na]O[Na].[N].[N].[N].[N]\nNa (1b) [O][Na].[N].[N].[N].[N].[O]\nN (2c) [Ru][N][Ru].[O][Na].[O][Na]", "cif_p1": "data_NaRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaRuN2O\n_chemical_formula_sum 'Na1 Ru1 N2 O1'\n_cell_volume 65.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.69 0.5 0.5 1.0\n Ru Ru0 1 0.25 0.0 0.0 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "N2NaORu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNa\n0.69 0.50 0.50\nRu\n0.25 0.00 0.00\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02206", "zmatrix": "Ti\nIn 1 3.2\nN 1 2.0 2 44\nO 1 2.0 2 49 3 151\nO 1 1.8 4 95 3 104", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N][In]([O])[N].[O].[O].[O].[O].[O]\nN (1b) [O][Ti][N]([Ti][O])([In])[In]\nO (1c) [O][Ti@]12O[Ti@]([In]1)([In]2)[O]\nTi (1d) [N][Ti]([O])([O])([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiInNO2\n_chemical_formula_sum 'Ti1 In1 N1 O2'\n_cell_volume 61.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.53 0.5 0.5 1.0\n In In0 1 0.15 0.0 0.0 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "InNO2Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.53 0.50 0.50\nIn\n0.15 0.00 0.00\nN\n0.40 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.8050000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02209", "zmatrix": "Ti\nCu 1 2.9\nN 2 1.9 1 45\nO 2 1.9 1 45 3 158\nO 2 1.9 4 98 3 98", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Cu][N]([Cu][O])([Ti])[Ti]\nO (1c) [O][Cu@]12O[Cu@]([Ti]1)([Ti]2)[O]\nO (1d) [Cu]O[Cu]([O])([O])([N])[N]\nCu (1d) [N][Cu]([O])([O])([O])([O])[N]", "cif_p1": "data_TiCuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCuNO2\n_chemical_formula_sum 'Ti1 Cu1 N1 O2'\n_cell_volume 55.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.17 0.0 0.0 1.0\n Cu Cu1 1 0.47 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "CuNO2Ti", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nTi\n0.17 0.00 0.00\nCu\n0.47 0.50 0.50\nN\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.21100000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02215", "zmatrix": "Rb\nAg 1 4.7\nS 1 2.7 2 54\nO 1 2.7 2 54 3 121\nO 1 2.7 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Ag]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.41\n_cell_length_b 5.41\n_cell_length_c 5.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgSO2\n_chemical_formula_sum 'Rb1 Ag1 S1 O2'\n_cell_volume 158.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgO2RbS", "crystal_llm_rep": "5.4 5.4 5.4\n90 90 90\nRb\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.47000000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02219", "zmatrix": "K\nTa 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ta].[Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_KTaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTaO2F\n_chemical_formula_sum 'K1 Ta1 O2 F1'\n_cell_volume 72.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2Ta", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.286, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02221", "zmatrix": "Fe\nCo 1 3.4\nO 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Fe].[Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [O][Fe](F)(F)([O])([O])[O]", "cif_p1": "data_FeCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCoO2F\n_chemical_formula_sum 'Fe1 Co1 O2 F1'\n_cell_volume 58.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFFeO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.197, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02224", "zmatrix": "Cs\nAl 1 4.2\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Cs].[Cs]\nN (1c) [Cs][N][Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[F].[F]", "cif_p1": "data_CsAlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 4.81\n_cell_length_c 4.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAlNOF\n_chemical_formula_sum 'Cs1 Al1 N1 O1 F1'\n_cell_volume 111.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlCsFNO", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.51 0.50 0.50\nAl\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7290000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02225", "zmatrix": "Cu\nAu 1 3.2\nS 1 2.3 2 56\nO 2 2.2 1 44 3 -149\nO 2 2.1 4 99 3 127", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O][Cu]([S])([S])[O]\nS (1b) [O][Au]S([Au][O])([Cu])[Cu]\nO (1c) [O][Au]O[Au][O].[Cu].[Cu]\nO (1d) [Au]O[Au]([S])([S])([O])[O]\nAu (1d) [O][Au]([S])([S])([O])([O])[O]", "cif_p1": "data_CuAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAuSO2\n_chemical_formula_sum 'Cu1 Au1 S1 O2'\n_cell_volume 81.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.29 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n S S2 1 0.13 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AuCuO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCu\n0.29 0.00 0.00\nAu\n0.51 0.50 0.50\nS\n0.13 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.438, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02228", "zmatrix": "In\nCu 1 3.4\nO 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) F[Cu].[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu](F)(F)([O])([O])[O]", "cif_p1": "data_InCuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InCuO2F\n_chemical_formula_sum 'In1 Cu1 O2 F1'\n_cell_volume 58.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFInO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIn\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.774, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02231", "zmatrix": "Mo\nAu 1 3.3\nN 1 2.1 2 44\nO 1 2.0 2 54 3 140\nO 1 1.8 4 87 3 104", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N][Au][N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Mo][N]([Mo][O])([Au])[Au]\nO (1c) [O][Mo@]12O[Mo@]([Au]1)([Au]2)[O]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo]([O])([O])([O])([O])[N]", "cif_p1": "data_MoAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoAuNO2\n_chemical_formula_sum 'Mo1 Au1 N1 O2'\n_cell_volume 64.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.08 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "AuMoNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMo\n0.50 0.50 0.50\nAu\n0.08 0.00 0.00\nN\n0.37 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02235", "zmatrix": "Ta\nSn 1 3.6\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nO 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nTa (1a) [O][Ta]([O])([O])([O])([O])[O]\nSn (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Sn]\nO (3d) [Ta]O[Ta]", "cif_p1": "data_TaSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSnO3\n_chemical_formula_sum 'Ta1 Sn1 O3'\n_cell_volume 70.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3SnTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8280000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02238", "zmatrix": "La\nBe 1 4.1\nN 1 2.3 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[La].[La]\nN (1c) [La][N][La]\nO (1d) [La]O[La]\nLa (1d) [N][La](F)(F)([O])([O])[N]", "cif_p1": "data_LaBeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 4.7\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBeNOF\n_chemical_formula_sum 'La1 Be1 N1 O1 F1'\n_cell_volume 103.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFLaNO", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.51 0.50 0.50\nBe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.281, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02241", "zmatrix": "Cs\nBi 1 4.4\nS 1 2.5 2 54\nO 1 2.5 3 90 2 -45\nO 1 2.5 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Bi]\nS (1b) [Cs]S[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[S].[S]", "cif_p1": "data_CsBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBiSO2\n_chemical_formula_sum 'Cs1 Bi1 S1 O2'\n_cell_volume 128.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiCsO2S", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nCs\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9570000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02244", "zmatrix": "Sr\nGa 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Sr].[Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [O][Sr]F.[O].[O].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84\n_cell_length_b 4.84\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGaO2F\n_chemical_formula_sum 'Sr1 Ga1 O2 F1'\n_cell_volume 113.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaO2Sr", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nSr\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8200000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02260", "zmatrix": "Si\nSn 1 3.1\nN 1 2.1 2 45\nN 1 2.1 2 45 3 172\nN 2 2.0 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N][Si]([N])([N])[N]\nSn (1b) [N][Sn]([N])([N])[N].[N].[N]\nN (1b) [Sn][N][Sn]([N])([N])[N].[N]\nN (2c) [N][Sn][N]([Sn][N])([Si])[Si]", "cif_p1": "data_SiSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiSnN3\n_chemical_formula_sum 'Si1 Sn1 N3'\n_cell_volume 72.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.29 0.0 0.0 1.0\n Sn Sn1 1 0.49 0.5 0.5 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n N N4 1 0.97 0.5 0.5 1.0\n", "composition": "N3SiSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSi\n0.29 0.00 0.00\nSn\n0.49 0.50 0.50\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nN\n0.97 0.50 0.50", "composition_energy": 0.9093786407766988, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02263", "zmatrix": "Ca\nPt 1 3.4\nN 2 2.0 1 50\nO 2 2.0 1 46 3 140\nO 2 2.1 4 79 3 -85", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O][Ca][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [Ca][N]([Pt])([Pt])[Ca]\nO (1c) O1[Ca]O[Pt]O[Pt]1.[Ca]\nPt (1d) [N][Pt]([O])([O])([O])([O])[N]\nO (1d) [Pt]O[Pt]([O])[O]", "cif_p1": "data_CaPtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPtNO2\n_chemical_formula_sum 'Ca1 Pt1 N1 O2'\n_cell_volume 64.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.07 0.0 0.0 1.0\n Pt Pt1 1 0.52 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CaNO2Pt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.07 0.00 0.00\nPt\n0.52 0.50 0.50\nN\n0.48 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.507, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02272", "zmatrix": "Ta\nMo 1 3.5\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -135\nF 2 2.1 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ta]\nF (1b) F[Mo].[Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [O][Mo](F)(F)([O])([O])[O]", "cif_p1": "data_TaMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaMoO2F\n_chemical_formula_sum 'Ta1 Mo1 O2 F1'\n_cell_volume 69.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 1.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoO2Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n1.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.307, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02276", "zmatrix": "Sc\nIr 1 3.1\nN 2 2.0 1 47\nO 2 2.1 3 95 1 -119\nF 4 2.1 2 74 3 90", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N][Sc](F)(F)[N]\nF (1b) [O][Ir].[O][Ir].F[Sc].[Sc]\nN (1c) [O][Ir][N]([Ir][O])([Sc])[Sc]\nO (1d) [Ir]O[Ir].[F].[F]\nIr (1d) [N][Ir]([O])([O])[N].[F].[F]", "cif_p1": "data_ScIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScIrNOF\n_chemical_formula_sum 'Sc1 Ir1 N1 O1 F1'\n_cell_volume 65.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.97 0.0 0.0 1.0\n Ir Ir1 1 0.65 0.5 0.5 1.0\n N N3 1 0.69 0.5 0.0 1.0\n O O4 1 0.13 0.5 0.5 1.0\n F F2 1 0.27 0.0 0.5 1.0\n", "composition": "FIrNOSc", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.97 0.00 0.00\nIr\n0.65 0.50 0.50\nN\n0.69 0.50 0.00\nO\n0.13 0.50 0.50\nF\n0.27 0.00 0.50", "composition_energy": 0.271, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02277", "zmatrix": "Si\nPt 1 3.6\nS 1 2.2 2 40\nO 1 2.0 2 55 3 146\nO 1 1.6 4 91 3 116", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [S][Pt][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Si]S([Pt])([Pt])[Si].[O].[O]\nO (1c) [Si]O[Si].[Pt].[Pt]\nO (1d) O=[Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_SiPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiPtSO2\n_chemical_formula_sum 'Si1 Pt1 S1 O2'\n_cell_volume 65.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.58 0.5 0.5 1.0\n Pt Pt0 1 0.04 0.0 0.0 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2PtSSi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSi\n0.58 0.50 0.50\nPt\n0.04 0.00 0.00\nS\n0.33 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.609378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02280", "zmatrix": "Hf\nMg 1 3.1\nS 2 2.2 1 59\nO 2 2.1 1 44 3 -136\nO 2 2.2 3 71 4 99", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])[O]\nS (1b) [O][Mg]S([Mg][O])([Hf])[Hf]\nO (1c) [O][Mg]O[Mg][O].[Hf].[Hf]\nMg (1d) [O][Mg][O].[O].[O].[S].[S]\nO (1d) [O][Mg][O].[S][Mg][S].[O]", "cif_p1": "data_HfMgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMgSO2\n_chemical_formula_sum 'Hf1 Mg1 S1 O2'\n_cell_volume 73.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.84 0.0 0.0 1.0\n Mg Mg1 1 0.59 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.68 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "HfMgO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.84 0.00 0.00\nMg\n0.59 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.68 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.577, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02286", "zmatrix": "Nb\nGe 1 3.4\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)([O])[N].[O].[F]", "cif_p1": "data_NbGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbGeNOF\n_chemical_formula_sum 'Nb1 Ge1 N1 O1 F1'\n_cell_volume 60.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeNNbO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNb\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.617, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02287", "zmatrix": "Zn\nMo 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Zn].[Zn]\nO (1c) [Zn]O[Zn]\nZn (1d) [O][Zn](F)(F)([O])([O])[O]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZnMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnMoO2F\n_chemical_formula_sum 'Zn1 Mo1 O2 F1'\n_cell_volume 60.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoO2Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.35, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02301", "zmatrix": "Nb\nFe 1 3.3\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) F[Fe].[Fe]\nN (1c) [Fe][N][Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe](F)(F)([O])([O])[N]", "cif_p1": "data_NbFeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbFeNOF\n_chemical_formula_sum 'Nb1 Fe1 N1 O1 F1'\n_cell_volume 56.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeNNbO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNb\n0.00 0.00 0.00\nFe\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.251, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02303", "zmatrix": "Cs\nLa 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[La]\nF (1b) F[Cs].[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[F].[F]", "cif_p1": "data_CsLaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLaO2F\n_chemical_formula_sum 'Cs1 La1 O2 F1'\n_cell_volume 116.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n La La0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFLaO2", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCs\n0.51 0.50 0.50\nLa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23199999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02304", "zmatrix": "B\nIr 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ir]O[Ir]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) [Ir]O[Ir]", "cif_p1": "data_BIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BIrO3\n_chemical_formula_sum 'B1 Ir1 O3'\n_cell_volume 59.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BIrO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nB\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.433, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02308", "zmatrix": "Ir\nOs 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nO 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nOs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Os]\nO (1c) [Ir]O[Ir]\nIr (1d) [N][Ir]([O])([O])([N])([N])[N]\nN (2e) [Ir][N][Ir]", "cif_p1": "data_IrOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrOsN2O\n_chemical_formula_sum 'Ir1 Os1 N2 O1'\n_cell_volume 59.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrN2OOs", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIr\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.308, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02312", "zmatrix": "Mo\nMo 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mo]\nO (1b) [Mo]O[Mo]\nMo (1b) [N][Mo]([O])([O])([N])([N])[N]\nN (2c) [Mo][N][Mo]", "cif_p1": "data_Mo2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo2N2O\n_chemical_formula_sum 'Mo2 N2 O1'\n_cell_volume 62.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "Mo2N2O", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMo\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.31, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02315", "zmatrix": "Mo\nOs 1 3.0\nS 2 2.4 1 52\nO 1 2.1 2 46 3 156\nO 2 2.2 3 63 4 100", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O][Mo]([S])([S])[O]\nS (1b) [O][Os@]12[Mo]3[S@@]42[Mo]1[Os@@]34[O]\nO (1c) [O][Os]1[Mo]2O[Mo]1[Os]2[O]\nO (1d) [O][Os](O[Os]([S])[S])[O]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]", "cif_p1": "data_MoOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoOsSO2\n_chemical_formula_sum 'Mo1 Os1 S1 O2'\n_cell_volume 75.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.6 0.0 0.0 1.0\n Os Os1 1 0.57 0.5 0.5 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.68 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "MoO2OsS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMo\n0.60 0.00 0.00\nOs\n0.57 0.50 0.50\nS\n0.32 0.00 0.50\nO\n0.68 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.487, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02316", "zmatrix": "Cr\nW 1 2.9\nN 1 1.9 2 48\nO 1 1.9 2 48 3 -144\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [N][W]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [Cr][N]([W])([W])[Cr]\nO (1c) O1[Cr]2[W][Cr]1[W]2\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr]([O])([O])([O])([O])[N]", "cif_p1": "data_CrWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrWNO2\n_chemical_formula_sum 'Cr1 W1 N1 O2'\n_cell_volume 55.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.53 0.5 0.5 1.0\n W W0 1 0.77 0.0 0.0 1.0\n N N2 1 0.52 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "CrNO2W", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.53 0.50 0.50\nW\n0.77 0.00 0.00\nN\n0.52 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.271, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02318", "zmatrix": "Mg\nRe 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mg]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_MgReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgReN3\n_chemical_formula_sum 'Mg1 Re1 N3'\n_cell_volume 58.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MgN3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.384, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02319", "zmatrix": "Li\nMn 1 3.1\nN 2 1.9 1 47\nN 2 1.9 1 47 3 145\nN 2 1.6 3 101 4 -100", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Mn][N][Mn]\nMn (1b) [N][Mn]([N])([N])([N])([N])[N]\nN (2c) [N][Mn][N]([Mn][N])([Li])[Li]", "cif_p1": "data_LiMnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMnN3\n_chemical_formula_sum 'Li1 Mn1 N3'\n_cell_volume 51.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.09 0.0 0.0 1.0\n Mn Mn1 1 0.54 0.5 0.5 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "LiMnN3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.09 0.00 0.00\nMn\n0.54 0.50 0.50\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.24500000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02320", "zmatrix": "Sn\nBi 1 3.5\nN 2 2.2 1 44\nO 2 2.2 1 45 3 159\nO 2 2.3 3 75 4 77", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N][Sn]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Bi][N]([Bi][O])([Sn])[Sn]\nO (1c) [O][Bi]O[Bi][O].[Sn].[Sn]\nO (1d) [N][Bi]([O])[O].[O][Bi].[N]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_SnBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnBiNO2\n_chemical_formula_sum 'Sn1 Bi1 N1 O2'\n_cell_volume 82.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.16 0.0 0.0 1.0\n Bi Bi1 1 0.56 0.5 0.5 1.0\n N N2 1 0.43 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "BiNO2Sn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSn\n0.16 0.00 0.00\nBi\n0.56 0.50 0.50\nN\n0.43 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 1.274, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02322", "zmatrix": "In\nHg 1 3.7\nN 1 2.1 2 55\nO 1 2.1 2 55 3 120\nO 1 2.1 3 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nN (1b) [In][N][In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [N][In]([O])[N].[O].[O].[O]", "cif_p1": "data_InHgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InHgNO2\n_chemical_formula_sum 'In1 Hg1 N1 O2'\n_cell_volume 78.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgInNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.173, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02332", "zmatrix": "Ta\nPb 1 3.6\nN 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nO 1 2.1 3 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nN (1b) [Ta][N][Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [N][Ta]([O])([O])([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaPbNO2\n_chemical_formula_sum 'Ta1 Pb1 N1 O2'\n_cell_volume 70.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2PbTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.933, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02335", "zmatrix": "Ca\nY 1 3.5\nO 2 2.2 1 46\nO 2 2.3 3 80 1 -61\nF 2 2.2 1 48 4 108", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Y]1[Ca][Y]([Ca]1)([O])F\nO (1c) [O][Y@]12O[Y@]([Ca]1)([Ca]2)[O]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]([O])[O]", "cif_p1": "data_CaYO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaYO2F\n_chemical_formula_sum 'Ca1 Y1 O2 F1'\n_cell_volume 85.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.18 0.0 0.0 1.0\n Y Y1 1 0.56 0.5 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFO2Y", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.18 0.00 0.00\nY\n0.56 0.50 0.50\nO\n0.47 0.50 0.00\nO\n0.04 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.48, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02344", "zmatrix": "Y\nCd 1 3.7\nO 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nF 2 2.2 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Y]\nF (1b) F[Cd].[Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd](F)(F)([O])([O])[O]", "cif_p1": "data_YCdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCdO2F\n_chemical_formula_sum 'Y1 Cd1 O2 F1'\n_cell_volume 79.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFO2Y", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.47, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02345", "zmatrix": "Y\nAs 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [N][Y]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_YAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAsN3\n_chemical_formula_sum 'Y1 As1 N3'\n_cell_volume 55.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsN3Y", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nY\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.5880000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02348", "zmatrix": "Nb\nOs 1 3.0\nN 2 2.0 1 47\nN 2 2.0 1 47 3 148\nN 2 1.9 3 94 4 -94", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N].[N].[N].[N].[N]\nOs (1b) [N][Os]([N])([N])([N])([N])[N]\nN (1b) [Os][N][Os]\nN (2c) [Nb][N]([Os])([Os])[Nb]", "cif_p1": "data_NbOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbOsN3\n_chemical_formula_sum 'Nb1 Os1 N3'\n_cell_volume 62.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.03 0.0 0.0 1.0\n Os Os1 1 0.31 0.5 0.5 1.0\n N N2 1 0.27 0.0 0.5 1.0\n N N3 1 0.27 0.5 0.0 1.0\n N N4 1 0.79 0.5 0.5 1.0\n", "composition": "N3NbOs", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNb\n0.03 0.00 0.00\nOs\n0.31 0.50 0.50\nN\n0.27 0.00 0.50\nN\n0.27 0.50 0.00\nN\n0.79 0.50 0.50", "composition_energy": 0.30300000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02349", "zmatrix": "Mg\nSc 1 3.6\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nN (1b) [Sc][N][Sc]\nO (1c) [Sc]O[Sc]\nSc (1d) [N][Sc]([O])([O])([O])([O])[N]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_MgScNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgScNO2\n_chemical_formula_sum 'Mg1 Sc1 N1 O2'\n_cell_volume 69.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgNO2Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.00 0.00 0.00\nSc\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.319, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02350", "zmatrix": "Zr\nGe 1 3.4\nN 1 2.2 2 45\nO 1 1.9 3 103 2 118\nF 1 2.1 2 47 3 -151", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[O].[O].[O].[O].[F].[F].[Ge]\nF (1b) [O][Zr]F.[O][Zr].[Ge].[Ge]\nN (1c) [O][Zr][N][Zr][O].[Ge].[Ge]\nZr (1d) [N][Zr](F)(F)([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGeNOF\n_chemical_formula_sum 'Zr1 Ge1 N1 O1 F1'\n_cell_volume 76.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.53 0.5 0.5 1.0\n Ge Ge0 1 0.15 0.0 0.0 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.46 0.0 0.5 1.0\n", "composition": "FGeNOZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.53 0.50 0.50\nGe\n0.15 0.00 0.00\nN\n0.42 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.46 0.00 0.50", "composition_energy": 0.627, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02356", "zmatrix": "Ta\nPt 1 3.6\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ta]\nF (1b) F[Pt].[Pt]\nN (1c) [Pt][N][Pt]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_TaPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaPtNOF\n_chemical_formula_sum 'Ta1 Pt1 N1 O1 F1'\n_cell_volume 68.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPtTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.00 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.34, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02359", "zmatrix": "Te\nRu 1 3.5\nN 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ru]\nN (1b) [Te][N][Te]\nO (1c) [Te]O[Te]\nTe (1d) [O][Te][O].[N].[N].[O].[O]\nO (1d) [Te]O[Te]", "cif_p1": "data_TeRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeRuNO2\n_chemical_formula_sum 'Te1 Ru1 N1 O2'\n_cell_volume 67.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RuTe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTe\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.643, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02360", "zmatrix": "Hf\nRu 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [N][Hf]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nRu (1b) [N][Ru]([O])([O])([N])([N])[N]\nO (1b) [Ru]O[Ru]\nN (2c) [Ru][N][Ru]", "cif_p1": "data_HfRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRuN2O\n_chemical_formula_sum 'Hf1 Ru1 N2 O1'\n_cell_volume 58.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN2ORu", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.326, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02361", "zmatrix": "Hf\nRh 1 3.4\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Rh][N][Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_HfRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRhNO2\n_chemical_formula_sum 'Hf1 Rh1 N1 O2'\n_cell_volume 59.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNO2Rh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.314, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02370", "zmatrix": "La\nMg 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nMg (1a) [O][Mg][O].[O].[O].[O].[O]\nLa (1b) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nO (3d) [Mg]O[Mg]", "cif_p1": "data_LaMgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMgO3\n_chemical_formula_sum 'La1 Mg1 O3'\n_cell_volume 62.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaMgO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLa\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.308, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02373", "zmatrix": "Li\nMg 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Mg].[Mg]\nN (1c) [Mg][N][Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg]F.[N].[N].[O].[F]", "cif_p1": "data_LiMgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgNOF\n_chemical_formula_sum 'Li1 Mg1 N1 O1 F1'\n_cell_volume 66.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiMgNO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLi\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.315, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02382", "zmatrix": "Cu\nPd 1 3.0\nS 2 2.3 1 60\nO 1 2.1 2 45 3 142\nO 3 2.1 1 50 4 86", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O][Pd]([S])([S])[O]\nS (1b) O1[Cu]23S4561[Pd]2[Cu]6([Pd]34)O5\nO (1c) [O][Cu@]12O[Cu@]([Pd]1)([Pd]2)[O]\nCu (1d) [O][Cu]1([O])([O])SOS1\nO (1d) [S][Cu]SO[Cu]", "cif_p1": "data_CuPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPdSO2\n_chemical_formula_sum 'Cu1 Pd1 S1 O2'\n_cell_volume 70.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.43 0.5 0.5 1.0\n Pd Pd0 1 0.6 0.0 0.0 1.0\n S S2 1 0.87 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "CuO2PdS", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCu\n0.43 0.50 0.50\nPd\n0.60 0.00 0.00\nS\n0.87 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.447, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02395", "zmatrix": "Zn\nRu 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Zn].[Zn]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn](F)(F)([O])([O])[N]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZnRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnRuNOF\n_chemical_formula_sum 'Zn1 Ru1 N1 O1 F1'\n_cell_volume 62.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORuZn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.359, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02397", "zmatrix": "Ta\nMn 1 3.0\nS 1 3.1 2 74\nO 2 2.0 1 46 3 -127\nO 2 1.9 3 34 4 88", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([S])([S])[O]\nS (1b) [O][Mn]12[Ta]3S42([Ta]1[Mn]34[O])([Ta])[Ta]\nO (1c) [O][Mn@]12O[Mn@]([Ta]1)([Ta]2)[O]\nO (1d) [Mn]O[Mn]([S])[S]\nMn (1d) [O][Mn]([S])([S])([O])([O])[O]", "cif_p1": "data_TaMnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaMnSO2\n_chemical_formula_sum 'Ta1 Mn1 S1 O2'\n_cell_volume 67.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.63 0.0 0.0 1.0\n Mn Mn1 1 0.8 0.5 0.5 1.0\n S S2 1 0.05 0.0 0.5 1.0\n O O3 1 0.77 0.5 0.0 1.0\n O O4 1 0.32 0.5 0.5 1.0\n", "composition": "MnO2STa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.63 0.00 0.00\nMn\n0.80 0.50 0.50\nS\n0.05 0.00 0.50\nO\n0.77 0.50 0.00\nO\n0.32 0.50 0.50", "composition_energy": 0.488, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02398", "zmatrix": "Ti\nSn 1 3.2\nN 1 2.0 2 46\nN 1 2.0 2 46 3 154\nN 1 1.9 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N][Sn]([N])([N])[N].[N].[N].[N].[N]\nTi (1b) [N][Ti]([N])([N])([N])([N])[N]\nN (1b) [Ti][N][Ti]\nN (2c) [N][Ti][N]([Ti][N])([Sn])[Sn]", "cif_p1": "data_TiSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSnN3\n_chemical_formula_sum 'Ti1 Sn1 N3'\n_cell_volume 65.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.39 0.5 0.5 1.0\n Sn Sn0 1 0.06 0.0 0.0 1.0\n N N2 1 0.31 0.0 0.5 1.0\n N N3 1 0.31 0.5 0.0 1.0\n N N4 1 0.86 0.5 0.5 1.0\n", "composition": "N3SnTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.39 0.50 0.50\nSn\n0.06 0.00 0.00\nN\n0.31 0.00 0.50\nN\n0.31 0.50 0.00\nN\n0.86 0.50 0.50", "composition_energy": 0.7909999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02401", "zmatrix": "Ga\nMo 1 3.5\nS 1 2.3 2 42\nO 1 2.3 2 42 3 168\nO 1 2.4 3 71 4 72", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O][Mo]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Ga]S([Mo])([Mo])[Ga].[O].[O]\nO (1c) [Ga]O[Ga].[O].[O].[Mo].[Mo]\nGa (1d) [O][Ga]([O])[O].[O].[S].[S]\nO (1d) [O][Ga].[Ga]", "cif_p1": "data_GaMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaMoSO2\n_chemical_formula_sum 'Ga1 Mo1 S1 O2'\n_cell_volume 78.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.57 0.5 0.5 1.0\n Mo Mo0 1 0.15 0.0 0.0 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GaMoO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.57 0.50 0.50\nMo\n0.15 0.00 0.00\nS\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.865, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02403", "zmatrix": "Si\nTe 1 3.1\nN 2 2.1 1 44\nN 2 2.1 1 44 3 166\nO 2 2.1 4 77 3 -77", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N][Si]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Te][N].O=[Te].[N].[N]\nTe (1b) [N][Te][O].[N].[N].[N].[O]\nN (2c) [O][Te][N]([Te][O])([Si])[Si]", "cif_p1": "data_SiTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiTeN2O\n_chemical_formula_sum 'Si1 Te1 N2 O1'\n_cell_volume 64.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.2 0.0 0.0 1.0\n Te Te1 1 0.54 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OSiTe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSi\n0.20 0.00 0.00\nTe\n0.54 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7313786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02405", "zmatrix": "Nb\nPb 1 3.5\nS 1 2.4 2 65\nO 1 2.2 2 50 3 -113\nO 1 2.6 3 68 4 90", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pb]\nS (1b) [O][Nb@]12S[Nb@]([Pb]1)([Pb]2)[O].[Pb].[Pb]\nO (1c) O1[Nb]2[Pb][Nb]1[Pb]2\nO (1d) [Nb]O[Nb]\nNb (1d) [O][Nb]([S])([S])([O])([O])[O]", "cif_p1": "data_NbPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbPbSO2\n_chemical_formula_sum 'Nb1 Pb1 S1 O2'\n_cell_volume 88.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.59 0.5 0.5 1.0\n Pb Pb0 1 0.93 0.0 0.0 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "NbO2PbS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nNb\n0.59 0.50 0.50\nPb\n0.93 0.00 0.00\nS\n0.39 0.00 0.50\nO\n0.59 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.116, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02414", "zmatrix": "Mg\nSc 1 3.5\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O]\nO (1b) [Sc]O[Sc]\nO (2c) [Sc]O[Sc]", "cif_p1": "data_MgScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgScO3\n_chemical_formula_sum 'Mg1 Sc1 O3'\n_cell_volume 65.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgO3Sc", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.00 0.00 0.00\nSc\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.31, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02429", "zmatrix": "Cu\nSn 1 3.3\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nN 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sn]\nN (1b) [Cu][N][Cu]\nCu (1b) [N][Cu]([N])([N])([N])([N])[N]\nN (2c) [Cu][N][Cu]", "cif_p1": "data_CuSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSnN3\n_chemical_formula_sum 'Cu1 Sn1 N3'\n_cell_volume 57.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CuN3Sn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7789999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02434", "zmatrix": "In\nW 1 3.5\nS 2 2.3 1 66\nO 2 2.2 1 52 3 -110\nO 2 2.5 3 69 4 89", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [S][In][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][W]S([W][O])([In])[In]\nO (1c) [W]O[W].[In].[In]\nW (1d) [O][W]([S])([S])([O])([O])[O]\nO (1d) [W]O[W]", "cif_p1": "data_InWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InWSO2\n_chemical_formula_sum 'In1 W1 S1 O2'\n_cell_volume 82.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.96 0.0 0.0 1.0\n W W1 1 0.58 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InO2SW", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nIn\n0.96 0.00 0.00\nW\n0.58 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.06, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02441", "zmatrix": "Mg\nB 1 3.0\nS 2 2.2 1 65\nO 2 1.9 1 48 3 -116\nO 2 1.4 4 88 1 62", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O][Mg][O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [B]S([Mg])([Mg])([Mg])([Mg])[B].[O].[O]\nO (1c) [O][B]O[B][O].[Mg].[Mg]\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_MgBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgBSO2\n_chemical_formula_sum 'Mg1 B1 S1 O2'\n_cell_volume 58.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.9 0.0 0.0 1.0\n B B1 1 0.61 0.5 0.5 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BMgO2S", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.90 0.00 0.00\nB\n0.61 0.50 0.50\nS\n0.37 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.685, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02448", "zmatrix": "Rb\nMg 1 4.0\nS 2 2.3 1 54\nO 2 2.3 3 90 1 -44\nO 2 2.4 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Mg]S[Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[O].[O].[S].[S]", "cif_p1": "data_RbMgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbMgSO2\n_chemical_formula_sum 'Rb1 Mg1 S1 O2'\n_cell_volume 99.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgO2RbS", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.00 0.00 0.00\nMg\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.545, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02450", "zmatrix": "Cr\nAu 1 3.3\nN 1 2.0 2 53\nN 1 2.0 2 53 3 125\nN 3 2.0 4 46 2 64", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N][Cr]([N])([N])[N]\nN (1b) [Au][N][Au].[N].[N].[N].[N]\nAu (1b) [N][Au][N].[N].[N].[N].[N]\nN (2c) [Cr][N][Cr].[N][Au].[N][Au]", "cif_p1": "data_CrAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAuN3\n_chemical_formula_sum 'Cr1 Au1 N3'\n_cell_volume 64.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.25 0.0 0.0 1.0\n Au Au1 1 0.67 0.5 0.5 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n N N4 1 0.16 0.5 0.5 1.0\n", "composition": "AuCrN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCr\n0.25 0.00 0.00\nAu\n0.67 0.50 0.50\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nN\n0.16 0.50 0.50", "composition_energy": 0.261, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02451", "zmatrix": "Ta\nAg 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 119\nF 1 2.1 2 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Ta].[Ta]\nN (1c) [Ta][N][Ta]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAgNOF\n_chemical_formula_sum 'Ta1 Ag1 N1 O1 F1'\n_cell_volume 70.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFNOTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.296, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02455", "zmatrix": "Ba\nGa 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1c) [Ga][N][Ga]\nGa (1d) [O][Ga]([O])[O].[N].[N].[O]\nO (2e) [Ga]O[Ga]", "cif_p1": "data_BaGaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGaNO2\n_chemical_formula_sum 'Ba1 Ga1 N1 O2'\n_cell_volume 70.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaGaNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.968, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02457", "zmatrix": "Li\nTe 1 3.7\nN 2 2.1 1 54\nO 2 2.0 3 92 1 135\nF 2 2.1 4 92 1 45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Te].[Li].[Li].[Te]\nN (1c) [Te][N][Te]\nTe (1d) [N][Te][O].[N].[O].[F].[F]\nO (1d) [Te]O[Te]", "cif_p1": "data_LiTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTeNOF\n_chemical_formula_sum 'Li1 Te1 N1 O1 F1'\n_cell_volume 74.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.52 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNOTe", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLi\n0.00 0.00 0.00\nTe\n0.52 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6020000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02461", "zmatrix": "Sr\nNb 1 3.5\nS 2 2.4 1 64\nO 2 2.2 1 49 3 -117\nO 2 2.5 3 70 4 93", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Nb]S([Nb][O])([Sr])([Sr])([Sr])[Sr]\nO (1c) [O][Nb@]12O[Nb@]([Sr]1)([Sr]2)[O]\nO (1d) [Nb]O[Nb]\nNb (1d) [O][Nb]([S])([S])([O])([O])[O]", "cif_p1": "data_SrNbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNbSO2\n_chemical_formula_sum 'Sr1 Nb1 S1 O2'\n_cell_volume 88.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.93 0.0 0.0 1.0\n Nb Nb1 1 0.58 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "NbO2SSr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.93 0.00 0.00\nNb\n0.58 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6880000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02470", "zmatrix": "Zn\nMo 1 3.0\nN 2 2.1 1 44\nN 2 2.1 1 44 3 172\nN 2 1.8 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N][Zn]([N])([N])[N]\nN (1b) [Mo][N][Mo]\nMo (1b) [N][Mo]([N])([N])([N])([N])[N]\nN (2c) [N][Mo][N]([Mo][N])([Zn])[Zn]", "cif_p1": "data_ZnMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnMoN3\n_chemical_formula_sum 'Zn1 Mo1 N3'\n_cell_volume 67.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.27 0.0 0.0 1.0\n Mo Mo1 1 0.49 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n N N4 1 0.93 0.5 0.5 1.0\n", "composition": "MoN3Zn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZn\n0.27 0.00 0.00\nMo\n0.49 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nN\n0.93 0.50 0.50", "composition_energy": 0.387, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02475", "zmatrix": "Re\nBi 1 3.7\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Re]\nBi (1b) [N][Bi]([N])[N].[N].[N].[N]\nN (3c) [Bi][N][Bi]", "cif_p1": "data_ReBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReBiN3\n_chemical_formula_sum 'Re1 Bi1 N3'\n_cell_volume 76.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BiN3Re", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRe\n0.00 0.00 0.00\nBi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7909999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02477", "zmatrix": "Ni\nGe 1 3.4\nO 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1b) F[Ge].[Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [O][Ge](F)([O])[O].[O].[F]", "cif_p1": "data_NiGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiGeO2F\n_chemical_formula_sum 'Ni1 Ge1 O2 F1'\n_cell_volume 58.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeNiO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5640000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02489", "zmatrix": "Mg\nAs 1 3.2\nO 2 2.2 1 44\nO 2 1.8 3 102 1 110\nF 1 2.1 2 46 3 -174", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) F[Mg]F.[O].[O]\nF (1b) F[Mg].[O].[O].[Mg].[As].[As]\nO (1c) [As]O[As].[O].[O].[Mg].[Mg]\nO (1d) [O][As]\nAs (1d) [O][As]([O])[O].[F].[F]", "cif_p1": "data_MgAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAsO2F\n_chemical_formula_sum 'Mg1 As1 O2 F1'\n_cell_volume 77.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.27 0.0 0.0 1.0\n As As1 1 0.55 0.5 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.33 0.0 0.5 1.0\n", "composition": "AsFMgO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nMg\n0.27 0.00 0.00\nAs\n0.55 0.50 0.50\nO\n0.45 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.33 0.00 0.50", "composition_energy": 0.5900000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02493", "zmatrix": "Al\nSb 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sb]\nO (1c) [Al]O[Al]\nAl (1d) [N][Al]([O])([O])([N])([N])[N]\nN (2e) [Al][N][Al]", "cif_p1": "data_AlSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSbN2O\n_chemical_formula_sum 'Al1 Sb1 N2 O1'\n_cell_volume 56.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlN2OSb", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.152, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02496", "zmatrix": "Hf\nPd 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nN (1b) [Hf][N][Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_HfPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPdNO2\n_chemical_formula_sum 'Hf1 Pd1 N1 O2'\n_cell_volume 71.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNO2Pd", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.309, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02509", "zmatrix": "Ag\nW 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[W]\nF (1b) F[Ag].[Ag]\nN (1c) [Ag][N][Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [N][Ag](F)(F)([O])([O])[N]", "cif_p1": "data_AgWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgWNOF\n_chemical_formula_sum 'Ag1 W1 N1 O1 F1'\n_cell_volume 72.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.51 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFNOW", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.51 0.50 0.50\nW\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28200000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02520", "zmatrix": "Mo\nPt 1 3.2\nN 2 2.1 1 43\nN 2 2.1 1 43 3 167\nN 2 1.9 3 106 4 -106", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([N])([N])[N].[N].[N].[N].[N]\nPt (1b) [N][Pt]([N])([N])([N])([N])[N]\nN (1b) [Pt][N][Pt]([N])([N])([N])[N]\nN (2c) [N][Pt][N]([Pt][N])([Mo])[Mo]", "cif_p1": "data_MoPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPtN3\n_chemical_formula_sum 'Mo1 Pt1 N3'\n_cell_volume 61.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.12 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "MoN3Pt", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMo\n0.12 0.00 0.00\nPt\n0.50 0.50 0.50\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.343, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02522", "zmatrix": "Ca\nMn 1 3.4\nN 2 1.9 1 48\nN 2 1.9 1 48 3 138\nN 2 2.2 3 78 4 78", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Mn][N][Mn]\nMn (1b) [N][Mn]([N])([N])([N])([N])[N]\nN (2c) [N]1[Ca][N]2([Mn]1)[Ca][N][Mn]2", "cif_p1": "data_CaMnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMnN3\n_chemical_formula_sum 'Ca1 Mn1 N3'\n_cell_volume 55.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.06 0.0 0.0 1.0\n Mn Mn1 1 0.62 0.5 0.5 1.0\n N N2 1 0.52 0.0 0.5 1.0\n N N3 1 0.52 0.5 0.0 1.0\n N N4 1 0.05 0.5 0.5 1.0\n", "composition": "CaMnN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCa\n0.06 0.00 0.00\nMn\n0.62 0.50 0.50\nN\n0.52 0.00 0.50\nN\n0.52 0.50 0.00\nN\n0.05 0.50 0.50", "composition_energy": 0.458, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02530", "zmatrix": "Mg\nCr 1 3.2\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nCr (1a) [O][Cr]([O])([O])([O])([O])[O]\nMg (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nO (3d) [Cr]O[Cr]", "cif_p1": "data_MgCrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCrO3\n_chemical_formula_sum 'Mg1 Cr1 O3'\n_cell_volume 51.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrMgO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMg\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.306, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02533", "zmatrix": "Ti\nAs 1 3.0\nN 2 1.9 1 45\nN 2 1.9 1 45 3 158\nO 2 1.8 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [O][As][N]([As][O])([Ti])[Ti]", "cif_p1": "data_TiAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAsN2O\n_chemical_formula_sum 'Ti1 As1 N2 O1'\n_cell_volume 55.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.18 0.0 0.0 1.0\n As As1 1 0.53 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AsN2OTi", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nTi\n0.18 0.00 0.00\nAs\n0.53 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.524, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02537", "zmatrix": "Al\nFe 1 3.0\nO 1 1.9 2 47\nO 1 1.8 3 97 2 -122\nF 1 1.9 2 51 4 65", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O][Fe][O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Al].[Al].[Fe].[Fe]\nO (1c) [O][Al]O[Al][O].[Fe].[Fe]\nO (1d) [Al]O[Al]\nAl (1d) [O][Al](F)(F)([O])([O])[O]", "cif_p1": "data_AlFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlFeO2F\n_chemical_formula_sum 'Al1 Fe1 O2 F1'\n_cell_volume 54.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.52 0.5 0.5 1.0\n Fe Fe0 1 0.9 0.0 0.0 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n F F2 1 0.53 0.0 0.5 1.0\n", "composition": "AlFFeO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.52 0.50 0.50\nFe\n0.90 0.00 0.00\nO\n0.58 0.50 0.00\nO\n0.03 0.50 0.50\nF\n0.53 0.00 0.50", "composition_energy": 0.6880000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02539", "zmatrix": "Ti\nW 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nN 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ti]\nW (1b) [N][W]([N])([N])([N])([N])[N]\nN (1b) [W][N][W]\nN (2c) [W][N][W]", "cif_p1": "data_TiWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiWN3\n_chemical_formula_sum 'Ti1 W1 N3'\n_cell_volume 62.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n W W1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3TiW", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.00 0.00 0.00\nW\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29100000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02547", "zmatrix": "Zn\nIr 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Zn]\nO (1b) [Ir]O[Ir]\nIr (1b) [N][Ir]([O])([O])([N])([N])[N]\nN (2c) [Ir][N][Ir]", "cif_p1": "data_ZnIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnIrN2O\n_chemical_formula_sum 'Zn1 Ir1 N2 O1'\n_cell_volume 59.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrN2OZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.395, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02548", "zmatrix": "V\nNi 1 2.9\nS 2 2.5 1 69\nO 2 2.0 1 45 3 -118\nO 2 2.0 3 53 4 95", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O][V]([S])([S])[O]\nS (1b) [V]S12([V])([Ni]O2)[Ni]O1\nO (1c) [O][Ni@]12O[Ni@]([V]1)([V]2)[O]\nO (1d) [O][Ni](O[Ni]([S])[S])[O]\nNi (1d) [O][Ni]1([O])([O])([S])SO1", "cif_p1": "data_VNiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VNiSO2\n_chemical_formula_sum 'V1 Ni1 S1 O2'\n_cell_volume 62.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.84 0.0 0.0 1.0\n Ni Ni1 1 0.61 0.5 0.5 1.0\n S S2 1 0.24 0.0 0.5 1.0\n O O3 1 0.67 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n", "composition": "NiO2SV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.84 0.00 0.00\nNi\n0.61 0.50 0.50\nS\n0.24 0.00 0.50\nO\n0.67 0.50 0.00\nO\n0.11 0.50 0.50", "composition_energy": 0.42500000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02556", "zmatrix": "Cd\nGe 1 3.3\nN 2 2.0 1 46\nO 2 1.9 3 102 1 123\nF 2 2.0 4 87 1 45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N][Cd][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Ge]F.[O][Ge].[Cd].[Cd]\nN (1c) [O][Ge][N]([Ge][O])([Cd])[Cd]\nO (1d) [Ge]O[Ge]([N])[N]\nGe (1d) [N][Ge](F)(F)[O].[N].[O]", "cif_p1": "data_CdGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGeNOF\n_chemical_formula_sum 'Cd1 Ge1 N1 O1 F1'\n_cell_volume 63.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.06 0.0 0.0 1.0\n Ge Ge1 1 0.49 0.5 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.52 0.0 0.5 1.0\n", "composition": "CdFGeNO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCd\n0.06 0.00 0.00\nGe\n0.49 0.50 0.50\nN\n0.39 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.52 0.00 0.50", "composition_energy": 0.786, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02560", "zmatrix": "Ba\nNi 1 3.5\nS 2 2.2 1 60\nO 2 2.2 1 57 3 -109\nO 2 1.8 4 98 1 47", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Ni]S1([Ni])([Ba])([Ba])[Ba]O[Ba]1.[O]\nO (1c) O1[Ni]2[Ba][Ni]1[Ba]2\nO (1d) [O][Ni]\nNi (1d) [O][Ni]([S])([S])([O])[O]", "cif_p1": "data_BaNiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNiSO2\n_chemical_formula_sum 'Ba1 Ni1 S1 O2'\n_cell_volume 82.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.98 0.0 0.0 1.0\n Ni Ni1 1 0.58 0.5 0.5 1.0\n S S2 1 0.47 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "BaNiO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.98 0.00 0.00\nNi\n0.58 0.50 0.50\nS\n0.47 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.7730000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02563", "zmatrix": "Mg\nPd 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nN 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pd]\nN (1b) [Mg][N][Mg]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_MgPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPdN3\n_chemical_formula_sum 'Mg1 Pd1 N3'\n_cell_volume 60.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MgN3Pd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.36600000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02564", "zmatrix": "Ga\nTe 1 3.5\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_GaTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaTeO2F\n_chemical_formula_sum 'Ga1 Te1 O2 F1'\n_cell_volume 66.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaO2Te", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9830000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02573", "zmatrix": "Ir\nIr 1 3.3\nS 1 2.2 2 44\nO 2 2.2 1 43 3 -177\nO 2 1.9 4 105 3 110", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O][Ir]([S])([S])[O]\nS (1b) [O][Ir]S([Ir][O])([Ir])[Ir]\nO (1c) [O][Ir]O[Ir][O].[Ir].[Ir]\nO (1d) [Ir]O[Ir]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_Ir2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir2SO2\n_chemical_formula_sum 'Ir2 S1 O2'\n_cell_volume 81.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.22 0.0 0.0 1.0\n Ir Ir1 1 0.53 0.5 0.5 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "Ir2O2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIr\n0.22 0.00 0.00\nIr\n0.53 0.50 0.50\nS\n0.33 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.54, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02585", "zmatrix": "Cd\nAu 1 3.8\nN 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nF 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "Pmmm\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1d) F[Cd].[Cd]\nN (1f) [Cd][N][Cd]\nO (1g) [Cd]O[Cd]\nCd (1h) [N][Cd](F)(F)([O])([O])[N]", "cif_p1": "data_CdAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAuNOF\n_chemical_formula_sum 'Cd1 Au1 N1 O1 F1'\n_cell_volume 85.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuCdFNO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCd\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.446, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02588", "zmatrix": "Co\nPd 1 3.0\nN 1 1.9 2 45\nO 1 1.9 2 46 3 156\nO 1 1.8 4 97 3 101", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N][Pd]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Co][N]([Co][O])([Pd])[Pd]\nO (1c) [O][Co@]12O[Co@]([Pd]1)([Pd]2)[O]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co]([O])([O])([O])([O])[N]", "cif_p1": "data_CoPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPdNO2\n_chemical_formula_sum 'Co1 Pd1 N1 O2'\n_cell_volume 55.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.19 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CoNO2Pd", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCo\n0.51 0.50 0.50\nPd\n0.19 0.00 0.00\nN\n0.42 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.251, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02593", "zmatrix": "Fe\nW 1 3.5\nO 1 2.0 2 54\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[W]\nF (1b) F[Fe].[Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [O][Fe](F)(F)([O])([O])[O]", "cif_p1": "data_FeWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeWO2F\n_chemical_formula_sum 'Fe1 W1 O2 F1'\n_cell_volume 62.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeO2W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.50 0.50 0.50\nW\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.25, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02594", "zmatrix": "Zr\nBe 1 3.2\nS 2 2.3 1 50\nO 1 2.2 2 44 3 -156\nO 1 1.8 4 98 3 116", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [S][Be][S].[O].[O]\nS (1b) [O][Zr]S([Zr][O])([Be])[Be]\nO (1c) [O][Zr]O[Zr][O].[Be].[Be]\nO (1d) O=[Zr]\nZr (1d) [O][Zr]([S])([S])([O])[O]", "cif_p1": "data_ZrBeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrBeSO2\n_chemical_formula_sum 'Zr1 Be1 S1 O2'\n_cell_volume 87.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.48 0.5 0.5 1.0\n Be Be0 1 0.33 0.0 0.0 1.0\n S S2 1 0.24 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n", "composition": "BeO2SZr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nZr\n0.48 0.50 0.50\nBe\n0.33 0.00 0.00\nS\n0.24 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.89 0.50 0.50", "composition_energy": 0.548, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02599", "zmatrix": "Cs\nTa 1 3.7\nO 2 2.1 1 55\nO 2 2.2 1 55 3 120\nF 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ta].[Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_CsTaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsTaO2F\n_chemical_formula_sum 'Cs1 Ta1 O2 F1'\n_cell_volume 78.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFO2Ta", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.296, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02608", "zmatrix": "Rb\nAu 1 3.8\nO 2 2.1 1 49\nO 2 2.1 1 49 3 135\nO 2 2.2 4 80 3 -80", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Au]O[Au]\nAu (1b) [O][Au]([O])([O])([O])([O])[O]\nO (2c) [O][Au]O[Au](O[Rb])[Rb]", "cif_p1": "data_RbAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAuO3\n_chemical_formula_sum 'Rb1 Au1 O3'\n_cell_volume 74.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.56 0.5 0.5 1.0\n O O2 1 0.47 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "AuO3Rb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRb\n0.00 0.00 0.00\nAu\n0.56 0.50 0.50\nO\n0.47 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02614", "zmatrix": "Ni\nMo 1 3.2\nN 1 1.8 2 55\nO 1 1.8 2 55 3 120\nO 1 1.8 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N][Mo]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Ni][N][Ni]\nO (1c) [Ni]O[Ni]\nNi (1d) [N][Ni]([O])([O])([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_NiMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiMoNO2\n_chemical_formula_sum 'Ni1 Mo1 N1 O2'\n_cell_volume 50.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.5 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoNNiO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nNi\n0.50 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.26, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02633", "zmatrix": "Sr\nLi 1 4.2\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [O][Sr]F.[N].[N].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrLiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 4.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLiNOF\n_chemical_formula_sum 'Sr1 Li1 N1 O1 F1'\n_cell_volume 112.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Li Li0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNOSr", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nSr\n0.50 0.50 0.50\nLi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.439, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02635", "zmatrix": "K\nSr 1 4.1\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sr]\nF (1b) F[K].[K]\nN (1c) [K][N][K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[F].[F]", "cif_p1": "data_KSrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSrNOF\n_chemical_formula_sum 'K1 Sr1 N1 O1 F1'\n_cell_volume 102.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Sr Sr0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKNOSr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nK\n0.51 0.50 0.50\nSr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.449, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02637", "zmatrix": "As\nOs 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[As].[As]\nN (1c) [As][N][As]\nO (1d) [As]O[As]\nAs (1d) [O][As](F)F.[N].[N].[O]", "cif_p1": "data_AsOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsOsNOF\n_chemical_formula_sum 'As1 Os1 N1 O1 F1'\n_cell_volume 61.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFNOOs", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAs\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.525, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02645", "zmatrix": "Li\nFe 1 2.7\nN 2 1.9 1 55\nO 1 1.8 2 47 3 -162\nO 1 1.9 3 53 4 87", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N][Fe]([O])([O])[N]\nN (1b) [Fe]N=[Fe].[Li][O].[Li][O]\nO (1c) [Li]O[Li].[Fe].[Fe]\nO (1d) [Li]O[Li].[N].[N]\nLi (1d) [Li][O].[N].[N].[O].[O].[O]", "cif_p1": "data_LiFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 3.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeNO2\n_chemical_formula_sum 'Li1 Fe1 N1 O2'\n_cell_volume 47.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.54 0.5 0.5 1.0\n Fe Fe0 1 0.27 0.0 0.0 1.0\n N N2 1 0.16 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "FeLiNO2", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nLi\n0.54 0.50 0.50\nFe\n0.27 0.00 0.00\nN\n0.16 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.227, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02646", "zmatrix": "Hf\nCo 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Co]\nO (1b) [Hf]O[Hf]\nHf (1b) [N][Hf]([O])([O])([N])([N])[N]\nN (2c) [Hf][N][Hf]", "cif_p1": "data_HfCoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCoN2O\n_chemical_formula_sum 'Hf1 Co1 N2 O1'\n_cell_volume 71.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoHfN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02647", "zmatrix": "Zn\nAg 1 3.2\nS 1 2.4 2 60\nO 2 2.2 1 45 3 -143\nO 2 2.1 4 97 1 105", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O][Zn]([S])([S])[O]\nS (1b) [O][Ag]S([Ag][O])([Zn])[Zn]\nO (1c) [O][Ag]O[Ag][O].[Zn].[Zn]\nO (1d) [Ag]O[Ag]([S])([S])([O])[O]\nAg (1d) [O][Ag]([S])([S])([O])([O])[O]", "cif_p1": "data_ZnAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnAgSO2\n_chemical_formula_sum 'Zn1 Ag1 S1 O2'\n_cell_volume 80.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.28 0.0 0.0 1.0\n Ag Ag1 1 0.47 0.5 0.5 1.0\n S S2 1 0.04 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "AgO2SZn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZn\n0.28 0.00 0.00\nAg\n0.47 0.50 0.50\nS\n0.04 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.554, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02656", "zmatrix": "Rb\nPd 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pd]\nRb (1b) [O][Rb].[N].[N].[N].[N].[O]\nO (1b) [Rb]O[Rb]\nN (2c) [Rb][N][Rb]", "cif_p1": "data_RbPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPdN2O\n_chemical_formula_sum 'Rb1 Pd1 N2 O1'\n_cell_volume 86.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OPdRb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28600000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02658", "zmatrix": "La\nZn 1 3.9\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nN 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Zn]\nN (1b) [La][N][La]\nLa (1b) [N][La]([N])([N])([N])([N])[N]\nN (2c) [La][N][La]", "cif_p1": "data_LaZnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaZnN3\n_chemical_formula_sum 'La1 Zn1 N3'\n_cell_volume 87.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "LaN3Zn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.51 0.50 0.50\nZn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.34800000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02663", "zmatrix": "Zn\nFe 1 3.3\nO 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nO 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nZn (1b) [O][Zn]([O])([O])([O])([O])[O]\nO (1b) [Zn]O[Zn]\nO (2c) [Zn]O[Zn]", "cif_p1": "data_ZnFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnFeO3\n_chemical_formula_sum 'Zn1 Fe1 O3'\n_cell_volume 55.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeO3Zn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.317, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02668", "zmatrix": "Sb\nPd 1 3.5\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pd]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nO (1b) [Sb]O[Sb]\nN (2c) [Sb][N][Sb]", "cif_p1": "data_SbPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPdN2O\n_chemical_formula_sum 'Sb1 Pd1 N2 O1'\n_cell_volume 64.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OPdSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6950000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02670", "zmatrix": "Zr\nV 1 3.0\nN 2 2.1 1 45\nN 2 2.1 1 45 3 168\nO 1 1.9 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nV (1a) [N][V]([N])([N])[N]\nZr (1b) [N][Zr]([O])([O])([N])([N])[N]\nO (1b) [Zr]O[Zr]([N])([N])([N])[N]\nN (2c) [O][Zr][N]([Zr][O])([V])[V]", "cif_p1": "data_ZrVN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrVN2O\n_chemical_formula_sum 'Zr1 V1 N2 O1'\n_cell_volume 71.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n V V0 1 0.33 0.0 0.0 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "N2OVZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.51 0.50 0.50\nV\n0.33 0.00 0.00\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.28300000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02676", "zmatrix": "Nb\nCo 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Nb].[Nb]\nN (1c) [Nb][N][Nb]\nNb (1d) [N][Nb](F)(F)([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCoNOF\n_chemical_formula_sum 'Nb1 Co1 N1 O1 F1'\n_cell_volume 69.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFNNbO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.252, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02682", "zmatrix": "Fe\nHg 1 3.5\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nF 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Fe].[Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [O][Fe](F)(F)([O])([O])[O]", "cif_p1": "data_FeHgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeHgO2F\n_chemical_formula_sum 'Fe1 Hg1 O2 F1'\n_cell_volume 64.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeHgO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5680000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02711", "zmatrix": "K\nSb 1 3.6\nS 2 2.5 1 66\nO 2 2.3 1 53 3 -108\nO 2 2.6 3 67 4 87", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [K]S([Sb])([Sb])([K])([K])[K].[O].[O]\nO (1c) [Sb]O[Sb]([K])[K]\nSb (1d) [O][Sb]([O])[O].[O].[S].[S]\nO (1d) [O][Sb].[Sb]", "cif_p1": "data_KSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSbSO2\n_chemical_formula_sum 'K1 Sb1 S1 O2'\n_cell_volume 94.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.95 0.0 0.0 1.0\n Sb Sb1 1 0.59 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "KO2SSb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.95 0.00 0.00\nSb\n0.59 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8780000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02713", "zmatrix": "Sc\nW 1 3.1\nN 2 2.1 1 43\nN 2 2.1 1 43 3 176\nN 1 2.1 4 73 3 -74", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])[N]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]([N])([N])([N])[N]\nN (2c) [N][Sc][N]([Sc][N])([W])[W]", "cif_p1": "data_ScWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScWN3\n_chemical_formula_sum 'Sc1 W1 N3'\n_cell_volume 66.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.57 0.5 0.5 1.0\n W W0 1 0.28 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n N N4 1 0.05 0.5 0.5 1.0\n", "composition": "N3ScW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.57 0.50 0.50\nW\n0.28 0.00 0.00\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nN\n0.05 0.50 0.50", "composition_energy": 0.29300000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02714", "zmatrix": "Pt\nRh 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_PtRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtRhNOF\n_chemical_formula_sum 'Pt1 Rh1 N1 O1 F1'\n_cell_volume 64.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPtRh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nPt\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.312, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02716", "zmatrix": "Sc\nAu 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[Au].[Au]\nN (1c) [Au][N][Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au](F)(F)([O])([O])[N]", "cif_p1": "data_ScAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAuNOF\n_chemical_formula_sum 'Sc1 Au1 N1 O1 F1'\n_cell_volume 74.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFNOSc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.237, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02718", "zmatrix": "Cr\nIn 1 3.3\nO 1 1.9 2 54\nO 1 1.9 2 54 3 -121\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[In]\nO (1b) [Cr]O[Cr]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr]", "cif_p1": "data_CrInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrInO3\n_chemical_formula_sum 'Cr1 In1 O3'\n_cell_volume 56.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.5 0.5 0.5 1.0\n In In0 1 1.0 0.0 0.0 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrInO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.50 0.50 0.50\nIn\n1.00 0.00 0.00\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.794, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02719", "zmatrix": "Zn\nHg 1 3.2\nN 1 2.1 2 45\nN 1 2.1 2 45 3 166\nO 2 2.1 3 109 4 -108", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N][Zn]([N])([N])[N]\nO (1b) [Hg]O[Hg]([N])([N])([N])[N]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [O][Hg][N]([Hg][O])([Zn])[Zn]", "cif_p1": "data_ZnHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnHgN2O\n_chemical_formula_sum 'Zn1 Hg1 N2 O1'\n_cell_volume 74.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.25 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "HgN2OZn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZn\n0.25 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.7070000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02723", "zmatrix": "Zn\nFe 1 3.1\nS 2 2.4 1 72\nO 2 2.0 1 46 3 -113\nO 2 2.0 3 56 4 95", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O][Zn]([S])([S])[O]\nS (1b) [Zn]S12([Zn])([Fe]O2)[Fe]O1\nO (1c) [O][Fe]O[Fe][O].[Zn].[Zn]\nO (1d) [O][Fe](O[Fe]([S])[S])[O]\nFe (1d) [O][Fe]1([O])([O])([S])SO1", "cif_p1": "data_ZnFeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnFeSO2\n_chemical_formula_sum 'Zn1 Fe1 S1 O2'\n_cell_volume 65.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.92 0.0 0.0 1.0\n Fe Fe1 1 0.61 0.5 0.5 1.0\n S S2 1 0.27 0.0 0.5 1.0\n O O3 1 0.67 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "FeO2SZn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.92 0.00 0.00\nFe\n0.61 0.50 0.50\nS\n0.27 0.00 0.50\nO\n0.67 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.531, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02731", "zmatrix": "Ca\nRe 1 3.3\nS 1 3.4 2 80\nO 2 2.3 1 44 3 120\nO 1 2.2 3 40 4 100", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O][Re]([S])([S])[O]\nS (1b) [O][Ca]S([Ca][O])([Re])[Re]\nO (1c) [Re]O[Re].O=[Ca].O=[Ca]\nO (1d) [O][Ca]O[Ca].[O].[S].[S]\nCa (1d) [O][Ca][O].[O].[O].[S].[S]", "cif_p1": "data_CaReSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaReSO2\n_chemical_formula_sum 'Ca1 Re1 S1 O2'\n_cell_volume 85.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.66 0.5 0.5 1.0\n Re Re0 1 0.91 0.0 0.0 1.0\n S S2 1 0.07 0.0 0.5 1.0\n O O3 1 0.8 0.5 0.0 1.0\n O O4 1 0.17 0.5 0.5 1.0\n", "composition": "CaO2ReS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.66 0.50 0.50\nRe\n0.91 0.00 0.00\nS\n0.07 0.00 0.50\nO\n0.80 0.50 0.00\nO\n0.17 0.50 0.50", "composition_energy": 0.6980000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02755", "zmatrix": "Ca\nGe 1 3.8\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nO (1b) [Ca]O[Ca]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [Ca]O[Ca]", "cif_p1": "data_CaGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGeO3\n_chemical_formula_sum 'Ca1 Ge1 O3'\n_cell_volume 82.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaGeO3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7970000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02757", "zmatrix": "V\nRh 1 3.0\nN 1 2.0 2 45\nO 1 2.0 2 45 3 162\nO 1 1.7 3 100 4 -100", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N][Rh]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][V][N]([V][O])([Rh])[Rh]\nO (1c) [O][V]O[V][O].[Rh].[Rh]\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRhNO2\n_chemical_formula_sum 'V1 Rh1 N1 O2'\n_cell_volume 59.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.52 0.5 0.5 1.0\n Rh Rh0 1 0.22 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "NO2RhV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.52 0.50 0.50\nRh\n0.22 0.00 0.00\nN\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.258, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02761", "zmatrix": "La\nIn 1 3.5\nO 2 2.2 1 47\nO 2 2.2 1 47 3 145\nO 2 2.2 4 81 3 -81", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])[O].[O].[O].[O].[O]\nO (1b) [In]O[In]\nIn (1b) [O][In]([O])[O].[O].[O].[O]\nO (2c) O1[In]O[La]O[In]1.[La]", "cif_p1": "data_LaInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaInO3\n_chemical_formula_sum 'La1 In1 O3'\n_cell_volume 76.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.1 0.0 0.0 1.0\n In In1 1 0.52 0.5 0.5 1.0\n O O2 1 0.44 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "InLaO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLa\n0.10 0.00 0.00\nIn\n0.52 0.50 0.50\nO\n0.44 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.796, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02770", "zmatrix": "Be\nSb 1 3.5\nS 1 2.1 2 47\nO 1 2.2 2 42 3 154\nO 1 1.6 3 101 4 -109", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O][Sb]([S])[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [Be]S([Sb])([Sb])[Be].[O].[O]\nO (1c) [Sb]O[Sb].[Be].[Be].[O].[O]\nO (1d) [Be][O]\nBe (1d) [O][Be][S].[O].[O].[S]", "cif_p1": "data_BeSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSbSO2\n_chemical_formula_sum 'Be1 Sb1 S1 O2'\n_cell_volume 68.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.57 0.5 0.5 1.0\n Sb Sb0 1 0.11 0.0 0.0 1.0\n S S2 1 0.47 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BeO2SSb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBe\n0.57 0.50 0.50\nSb\n0.11 0.00 0.00\nS\n0.47 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.9280000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02777", "zmatrix": "Al\nFe 1 3.0\nN 1 1.9 2 46\nO 1 1.9 3 99 2 -118\nF 1 1.9 2 51 4 65", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N][Fe](F)(F)[N].[O].[O].[O].[O]\nF (1b) [O][Al]F.[O][Al].[Fe].[Fe]\nN (1c) [O][Al][N]([Al][O])([Fe])[Fe]\nO (1d) [Al]O[Al]([N])[N]\nAl (1d) [N][Al](F)(F)([O])([O])[N]", "cif_p1": "data_AlFeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlFeNOF\n_chemical_formula_sum 'Al1 Fe1 N1 O1 F1'\n_cell_volume 54.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.58 0.5 0.5 1.0\n Fe Fe0 1 0.92 0.0 0.0 1.0\n N N3 1 0.65 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n F F2 1 0.57 0.0 0.5 1.0\n", "composition": "AlFFeNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.58 0.50 0.50\nFe\n0.92 0.00 0.00\nN\n0.65 0.50 0.00\nO\n0.09 0.50 0.50\nF\n0.57 0.00 0.50", "composition_energy": 0.6970000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02779", "zmatrix": "Mg\nFe 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Mg].[Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[O].[O].[F].[F]", "cif_p1": "data_MgFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgFeO2F\n_chemical_formula_sum 'Mg1 Fe1 O2 F1'\n_cell_volume 59.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.5 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeMgO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.294, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02788", "zmatrix": "Y\nBi 1 3.5\nO 2 2.3 1 43\nO 2 2.3 1 43 3 176\nO 2 2.3 4 73 3 -74", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Bi]O[Bi]([O])[O].[O].[O]\nBi (1b) [O][Bi]([O])[O].[O].[O].[O]\nO (2c) [O][Bi]O[Bi][O].[Y].[Y]", "cif_p1": "data_YBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YBiO3\n_chemical_formula_sum 'Y1 Bi1 O3'\n_cell_volume 88.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.23 0.0 0.0 1.0\n Bi Bi1 1 0.56 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "BiO3Y", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nY\n0.23 0.00 0.00\nBi\n0.56 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.77, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02792", "zmatrix": "Hf\nZr 1 3.2\nN 2 2.2 1 43\nN 2 2.2 1 43 3 173\nO 2 1.9 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [N][Hf]([N])([N])[N]\nZr (1b) [N][Zr]([O])([O])([N])([N])[N]\nO (1b) [Zr]O[Zr]([N])([N])([N])[N]\nN (2c) [O][Zr][N]([Zr][O])([Hf])[Hf]", "cif_p1": "data_HfZrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfZrN2O\n_chemical_formula_sum 'Hf1 Zr1 N2 O1'\n_cell_volume 72.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.2 0.0 0.0 1.0\n Zr Zr1 1 0.51 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "HfN2OZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.20 0.00 0.00\nZr\n0.51 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.339, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02798", "zmatrix": "In\nB 1 3.1\nS 2 2.2 1 66\nO 2 2.0 1 51 3 -110\nO 2 1.4 4 91 1 56", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O][In]([S])[O].[O].[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [B]S([In])([In])[B].[O].[O].[In].[In]\nO (1c) [In]O[In].[B]=O.[B]=O\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_InBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBSO2\n_chemical_formula_sum 'In1 B1 S1 O2'\n_cell_volume 61.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.94 0.0 0.0 1.0\n B B1 1 0.62 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BInO2S", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIn\n0.94 0.00 0.00\nB\n0.62 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 1.173, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02811", "zmatrix": "Os\nRh 1 3.1\nN 2 2.0 1 43\nN 2 2.0 1 43 3 170\nN 2 2.1 4 73 3 -74", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N].[N].[N].[N].[N]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (1b) [Rh][N][Rh]([N])([N])([N])[N]\nN (2c) [N][Rh][N]([Rh][N])([Os])[Os]", "cif_p1": "data_OsRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsRhN3\n_chemical_formula_sum 'Os1 Rh1 N3'\n_cell_volume 59.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.17 0.0 0.0 1.0\n Rh Rh1 1 0.55 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "N3OsRh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nOs\n0.17 0.00 0.00\nRh\n0.55 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.29700000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02822", "zmatrix": "Bi\nRu 1 3.4\nN 2 2.1 1 44\nN 2 2.1 1 44 3 158\nN 2 1.8 3 105 4 -105", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N].[N].[N].[N].[N]\nRu (1b) [N][Ru]([N])([N])([N])([N])[N]\nN (1b) [Ru][N][Ru]\nN (2c) [N][Ru][N]([Ru][N])([Bi])[Bi]", "cif_p1": "data_BiRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiRuN3\n_chemical_formula_sum 'Bi1 Ru1 N3'\n_cell_volume 67.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.11 0.0 0.0 1.0\n Ru Ru1 1 0.55 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "BiN3Ru", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBi\n0.11 0.00 0.00\nRu\n0.55 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.7809999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02826", "zmatrix": "K\nCr 1 3.5\nS 2 2.3 1 63\nO 2 2.2 1 56 3 -107\nO 2 1.7 4 97 1 49", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [K]S([Cr])([Cr])([K])([K])[K].[O].[O]\nO (1c) [Cr]O[Cr]([K])[K]\nO (1d) O=[Cr]\nCr (1d) [O][Cr]([S])([S])([O])[O]", "cif_p1": "data_KCrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCrSO2\n_chemical_formula_sum 'K1 Cr1 S1 O2'\n_cell_volume 80.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.96 0.0 0.0 1.0\n Cr Cr1 1 0.59 0.5 0.5 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CrKO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.96 0.00 0.00\nCr\n0.59 0.50 0.50\nS\n0.43 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.444, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02831", "zmatrix": "Ga\nW 1 3.1\nN 1 2.0 2 44\nN 1 2.0 2 44 3 167\nN 1 1.9 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])[N].[N].[N].[N].[N]\nGa (1b) [N][Ga]([N])[N].[N].[N].[N]\nN (1b) [N][Ga]([N])[N].[N][Ga].[N]\nN (2c) [N][Ga][N]([Ga][N])([W])[W]", "cif_p1": "data_GaWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaWN3\n_chemical_formula_sum 'Ga1 W1 N3'\n_cell_volume 60.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.4 0.5 0.5 1.0\n W W0 1 0.07 0.0 0.0 1.0\n N N2 1 0.28 0.0 0.5 1.0\n N N3 1 0.28 0.5 0.0 1.0\n N N4 1 0.88 0.5 0.5 1.0\n", "composition": "GaN3W", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.40 0.50 0.50\nW\n0.07 0.00 0.00\nN\n0.28 0.00 0.50\nN\n0.28 0.50 0.00\nN\n0.88 0.50 0.50", "composition_energy": 0.6889999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02833", "zmatrix": "Ba\nAs 1 3.6\nO 2 2.1 1 52\nO 2 2.1 1 52 3 127\nO 2 1.8 3 95 4 -95", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nAs (1b) [O][As]([O])[O].[O].[O].[O]\nO (1b) [O][As].[As]\nO (2c) O1[As]2[Ba][As]1[Ba]2", "cif_p1": "data_BaAsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAsO3\n_chemical_formula_sum 'Ba1 As1 O3'\n_cell_volume 69.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.02 0.0 0.0 1.0\n As As1 1 0.54 0.5 0.5 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AsBaO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.02 0.00 0.00\nAs\n0.54 0.50 0.50\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.8530000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02844", "zmatrix": "Ba\nBi 1 4.0\nN 2 2.5 1 43\nN 2 2.5 1 43 3 -159\nO 1 2.4 3 58 4 -62", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N]\nO (1b) [N][Ba]O[Ba].[N].[N].[N]\nBa (1b) [O][Ba][O].[N].[N].[N].[N]\nN (2c) [O][Ba][N]([Ba][O])([Bi])[Bi]", "cif_p1": "data_BaBiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaBiN2O\n_chemical_formula_sum 'Ba1 Bi1 N2 O1'\n_cell_volume 103.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.32 0.5 0.5 1.0\n Bi Bi0 1 0.79 0.0 0.0 1.0\n N N2 1 0.63 0.0 0.5 1.0\n N N3 1 0.63 0.5 0.0 1.0\n O O4 1 0.83 0.5 0.5 1.0\n", "composition": "BaBiN2O", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.32 0.50 0.50\nBi\n0.79 0.00 0.00\nN\n0.63 0.00 0.50\nN\n0.63 0.50 0.00\nO\n0.83 0.50 0.50", "composition_energy": 1.08, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02867", "zmatrix": "Re\nRu 1 3.4\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nRu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ru]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_ReRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReRuN3\n_chemical_formula_sum 'Re1 Ru1 N3'\n_cell_volume 58.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3ReRu", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.329, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02871", "zmatrix": "Cr\nSi 1 3.2\nN 2 1.8 1 54\nO 2 1.8 3 89 1 -45\nF 2 1.8 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Si].[Si]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si](F)(F)([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_CrSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 3.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSiNOF\n_chemical_formula_sum 'Cr1 Si1 N1 O1 F1'\n_cell_volume 48.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNOSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCr\n0.00 0.00 0.00\nSi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.32937864077669904, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02882", "zmatrix": "Al\nAs 1 3.0\nN 2 2.0 1 44\nO 2 2.0 1 44 3 170\nO 2 1.7 4 103 3 103", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N][Al]([O])([O])[N]\nN (1b) [O][As][N]([As][O])([Al])[Al]\nO (1c) [O][As]O[As][O].[Al].[Al]\nO (1d) [As]O[As]\nAs (1d) [O][As]([O])[O].[N].[N].[O]", "cif_p1": "data_AlAsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAsNO2\n_chemical_formula_sum 'Al1 As1 N1 O2'\n_cell_volume 59.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.23 0.0 0.0 1.0\n As As1 1 0.52 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AlAsNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.23 0.00 0.00\nAs\n0.52 0.50 0.50\nN\n0.40 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 1.0030000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02884", "zmatrix": "Cu\nPd 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Pd].[Pd]\nN (1c) [Pd][N][Pd]\nPd (1d) [N][Pd](F)(F)([O])([O])[N]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_CuPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPdNOF\n_chemical_formula_sum 'Cu1 Pd1 N1 O1 F1'\n_cell_volume 69.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFNOPd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCu\n0.00 0.00 0.00\nPd\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23199999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02887", "zmatrix": "Cr\nRh 1 3.0\nO 2 2.0 1 44\nO 2 2.0 1 44 3 174\nO 2 2.1 3 78 4 78", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [O][Cr]([O])([O])[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]([O])([O])([O])[O]\nO (2c) [O][Rh]O[Rh][O].[Cr].[Cr]", "cif_p1": "data_CrRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrRhO3\n_chemical_formula_sum 'Cr1 Rh1 O3'\n_cell_volume 63.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.25 0.0 0.0 1.0\n Rh Rh1 1 0.52 0.5 0.5 1.0\n O O2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrO3Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCr\n0.25 0.00 0.00\nRh\n0.52 0.50 0.50\nO\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.248, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02889", "zmatrix": "La\nY 1 4.1\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Y]\nF (1b) F[La].[La]\nN (1c) [La][N][La]\nO (1d) [La]O[La]\nLa (1d) [N][La](F)(F)([O])([O])[N]", "cif_p1": "data_LaYNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaYNOF\n_chemical_formula_sum 'La1 Y1 N1 O1 F1'\n_cell_volume 103.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Y Y0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaNOY", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.51 0.50 0.50\nY\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.268, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02894", "zmatrix": "In\nCo 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Co]\nN (1b) [In][N][In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [O][In]([O])[O].[N].[N].[O]", "cif_p1": "data_InCoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InCoNO2\n_chemical_formula_sum 'In1 Co1 N1 O2'\n_cell_volume 73.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoInNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.802, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02896", "zmatrix": "As\nPb 1 3.8\nO 1 2.2 2 54\nO 1 1.8 3 92 2 135\nF 1 2.2 4 94 2 45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[As].[As].[Pb].[Pb]\nO (1c) [As]O[As]\nAs (1d) [O][As]([O])[O].[O].[F].[F]\nO (1d) [O][As].[As]", "cif_p1": "data_AsPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPbO2F\n_chemical_formula_sum 'As1 Pb1 O2 F1'\n_cell_volume 79.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.53 0.5 0.5 1.0\n Pb Pb0 1 0.01 0.0 0.0 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFO2Pb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nAs\n0.53 0.50 0.50\nPb\n0.01 0.00 0.00\nO\n0.51 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.1420000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02898", "zmatrix": "Ag\nRh 1 3.7\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Rh]\nF (1b) F[Ag].[Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [O][Ag](F)(F)([O])([O])[O]", "cif_p1": "data_AgRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgRhO2F\n_chemical_formula_sum 'Ag1 Rh1 O2 F1'\n_cell_volume 74.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFO2Rh", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02902", "zmatrix": "Sr\nZr 1 3.8\nN 2 2.2 1 49\nN 2 2.2 1 49 3 136\nN 1 2.2 4 50 3 -57", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])[N]\nSr (1b) [N][Sr][N].[N].[N].[N].[N]\nN (1b) [N][Sr][N][Sr].[N].[N].[N]\nN (2c) [N][Sr][N]([Sr][N])([Zr])[Zr]", "cif_p1": "data_SrZrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZrN3\n_chemical_formula_sum 'Sr1 Zr1 N3'\n_cell_volume 84.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.76 0.5 0.5 1.0\n Zr Zr0 1 0.26 0.0 0.0 1.0\n N N2 1 0.34 0.0 0.5 1.0\n N N3 1 0.34 0.5 0.0 1.0\n N N4 1 0.26 0.5 0.5 1.0\n", "composition": "N3SrZr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.76 0.50 0.50\nZr\n0.26 0.00 0.00\nN\n0.34 0.00 0.50\nN\n0.34 0.50 0.00\nN\n0.26 0.50 0.50", "composition_energy": 0.511, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02905", "zmatrix": "In\nBi 1 3.6\nO 1 2.2 2 45\nO 1 2.1 3 102 2 121\nF 1 2.2 2 51 3 -143", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O][Bi][O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[In].[In].[Bi].[Bi]\nO (1c) [O][In]O[In][O].[Bi].[Bi]\nO (1d) [In]O[In]([O])[O]\nIn (1d) [O][In](F)F.[O].[O].[O]", "cif_p1": "data_InBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBiO2F\n_chemical_formula_sum 'In1 Bi1 O2 F1'\n_cell_volume 82.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.51 0.5 0.5 1.0\n Bi Bi0 1 0.09 0.0 0.0 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "BiFInO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nIn\n0.51 0.50 0.50\nBi\n0.09 0.00 0.00\nO\n0.40 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 1.2870000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02912", "zmatrix": "Cs\nRe 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nCs (1a) [N][Cs].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([N])([N])[N]\nN (2e) [Re][N][Re]", "cif_p1": "data_CsReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsReN2O\n_chemical_formula_sum 'Cs1 Re1 N2 O1'\n_cell_volume 67.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsN2ORe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCs\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.309, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02915", "zmatrix": "Cs\nRh 1 3.7\nO 2 2.1 1 52\nO 2 2.1 1 52 3 128\nO 2 1.9 3 95 4 -95", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]\nO (2c) [O][Rh]O[Rh]O[Cs].[Cs]", "cif_p1": "data_CsRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsRhO3\n_chemical_formula_sum 'Cs1 Rh1 O3'\n_cell_volume 71.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n Rh Rh1 1 0.53 0.5 0.5 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CsO3Rh", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCs\n0.01 0.00 0.00\nRh\n0.53 0.50 0.50\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.278, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02917", "zmatrix": "Si\nNi 1 2.8\nN 1 1.9 2 44\nN 1 1.9 2 44 3 176\nO 2 1.8 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N][Si]([N])([N])[N]\nNi (1b) [N][Ni]([O])([O])([N])([N])[N]\nO (1b) [Ni]O[Ni]([N])([N])([N])[N]\nN (2c) [O][Ni][N]([Ni][O])([Si])[Si]", "cif_p1": "data_SiNiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiNiN2O\n_chemical_formula_sum 'Si1 Ni1 N2 O1'\n_cell_volume 52.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.26 0.0 0.0 1.0\n Ni Ni1 1 0.48 0.5 0.5 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "N2NiOSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSi\n0.26 0.00 0.00\nNi\n0.48 0.50 0.50\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.34837864077669906, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02918", "zmatrix": "Cs\nCu 1 3.8\nN 2 2.2 1 55\nN 2 2.2 3 90 1 -45\nO 2 2.2 1 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nCs (1a) [N][Cs].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1c) [Cu]O[Cu]\nCu (1d) [N][Cu]([O])([O])([N])([N])[N]\nN (2e) [Cu][N][Cu]", "cif_p1": "data_CsCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCuN2O\n_chemical_formula_sum 'Cs1 Cu1 N2 O1'\n_cell_volume 81.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsCuN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.248, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02923", "zmatrix": "Hg\nRh 1 3.6\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nRh (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Rh]\nHg (1b) [N][Hg]([N])([N])([N])([N])[N]\nN (3c) [Hg][N][Hg]", "cif_p1": "data_HgRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRhN3\n_chemical_formula_sum 'Hg1 Rh1 N3'\n_cell_volume 72.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3Rh", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHg\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.645, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02931", "zmatrix": "Sc\nMn 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Sc].[Sc]\nN (1c) [Sc][N][Sc]\nSc (1d) [N][Sc](F)(F)([O])([O])[N]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScMnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScMnNOF\n_chemical_formula_sum 'Sc1 Mn1 N1 O1 F1'\n_cell_volume 70.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNOSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nMn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21100000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02936", "zmatrix": "Ba\nSr 1 4.4\nS 2 2.5 1 54\nO 2 2.5 1 54 3 121\nO 2 2.6 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [S][Ba][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Sr]S[Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [O][Sr][O].[O].[O].[S].[S]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_BaSrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.07\n_cell_length_b 5.07\n_cell_length_c 5.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrSO2\n_chemical_formula_sum 'Ba1 Sr1 S1 O2'\n_cell_volume 130.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Sr Sr1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO2SSr", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nBa\n0.00 0.00 0.00\nSr\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9930000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02949", "zmatrix": "Ge\nIr 1 3.0\nN 1 2.0 2 44\nN 1 2.0 2 44 3 161\nO 1 1.8 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [N][Ir]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Ge]([N])([N])[N].[O][Ge]\nGe (1b) [N][Ge]([O])([N])[N].[N].[O]\nN (2c) [O][Ge][N]([Ge][O])([Ir])[Ir]", "cif_p1": "data_GeIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeIrN2O\n_chemical_formula_sum 'Ge1 Ir1 N2 O1'\n_cell_volume 56.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.43 0.5 0.5 1.0\n Ir Ir0 1 0.08 0.0 0.0 1.0\n N N2 1 0.32 0.0 0.5 1.0\n N N3 1 0.32 0.5 0.0 1.0\n O O4 1 0.9 0.5 0.5 1.0\n", "composition": "GeIrN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGe\n0.43 0.50 0.50\nIr\n0.08 0.00 0.00\nN\n0.32 0.00 0.50\nN\n0.32 0.50 0.00\nO\n0.90 0.50 0.50", "composition_energy": 0.6500000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02952", "zmatrix": "Ti\nIr 1 3.4\nS 1 2.3 2 42\nO 1 2.3 2 43 3 176\nO 1 1.7 4 107 3 109", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O][Ir]([S])([S])[O]\nS (1b) [O][Ti]S([Ti][O])([Ir])[Ir]\nO (1c) [O][Ti]O[Ti][O].[Ir].[Ir]\nO (1d) O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])[O]", "cif_p1": "data_TiIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiIrSO2\n_chemical_formula_sum 'Ti1 Ir1 S1 O2'\n_cell_volume 80.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.55 0.5 0.5 1.0\n Ir Ir0 1 0.19 0.0 0.0 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "IrO2STi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTi\n0.55 0.50 0.50\nIr\n0.19 0.00 0.00\nS\n0.37 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.484, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02954", "zmatrix": "Ca\nNi 1 3.3\nN 2 1.9 1 54\nN 2 1.9 1 54 3 122\nO 2 1.9 3 88 4 88", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nNi (1b) [N][Ni]([O])([O])([N])([N])[N]\nO (1b) [Ni]O[Ni]\nN (2c) [Ni][N][Ni]", "cif_p1": "data_CaNiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNiN2O\n_chemical_formula_sum 'Ca1 Ni1 N2 O1'\n_cell_volume 56.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CaN2NiO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCa\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.451, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02955", "zmatrix": "Hf\nNi 1 3.5\nS 2 2.0 1 54\nO 2 2.0 3 90 1 -44\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])([O])([O])[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Ni]S[Ni]\nO (1c) [Ni]O[Ni]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni]([S])([S])([O])([O])[O]", "cif_p1": "data_HfNiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfNiSO2\n_chemical_formula_sum 'Hf1 Ni1 S1 O2'\n_cell_volume 64.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNiO2S", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHf\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.481, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02957", "zmatrix": "Na\nTa 1 3.4\nO 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([O])([O])([O])([O])[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Na].[Na]\nO (1c) [Na]O[Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[O].[O].[O].[F].[F]", "cif_p1": "data_NaTaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTaO2F\n_chemical_formula_sum 'Na1 Ta1 O2 F1'\n_cell_volume 58.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Ta Ta0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNaO2Ta", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.51 0.50 0.50\nTa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28099999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02959", "zmatrix": "B\nMo 1 2.9\nN 1 1.8 2 46\nN 1 1.8 2 46 3 147\nO 1 1.4 3 101 4 -100", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nO (1b) [B][O]\nB (1b) [N][B]([O])([N])[N].[N]\nN (2c) [B][N]1([B])[Mo]2O[Mo]1O2", "cif_p1": "data_BMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46\n_cell_length_b 3.46\n_cell_length_c 3.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMoN2O\n_chemical_formula_sum 'B1 Mo1 N2 O1'\n_cell_volume 41.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.54 0.5 0.5 1.0\n Mo Mo0 1 0.11 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BMoN2O", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nB\n0.54 0.50 0.50\nMo\n0.11 0.00 0.00\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.434, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02968", "zmatrix": "Li\nPt 1 2.9\nS 2 2.3 1 61\nO 1 2.0 2 45 3 -140\nO 3 2.0 1 50 4 -87", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O][Pt]([S])([S])[O]\nS (1b) [Pt]S(=O)(=O)[Pt]\nO (1c) [Li]O[Li].[Pt].[Pt]\nO (1d) [Li]O[S].[Li][S]\nLi (1d) [Li][O].[O].[O].[O]", "cif_p1": "data_LiPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPtSO2\n_chemical_formula_sum 'Li1 Pt1 S1 O2'\n_cell_volume 63.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.9 0.5 0.5 1.0\n Pt Pt0 1 0.74 0.0 0.0 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.86 0.5 0.0 1.0\n O O4 1 0.37 0.5 0.5 1.0\n", "composition": "LiO2PtS", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLi\n0.90 0.50 0.50\nPt\n0.74 0.00 0.00\nS\n0.43 0.00 0.50\nO\n0.86 0.50 0.00\nO\n0.37 0.50 0.50", "composition_energy": 0.499, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02972", "zmatrix": "K\nSr 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sr]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KSrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSrO2F\n_chemical_formula_sum 'K1 Sr1 O2 F1'\n_cell_volume 96.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Sr Sr0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nSr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.44, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02977", "zmatrix": "Hg\nPb 1 3.9\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Pb].[Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [O][Pb](F)([O])[O].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_HgPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPbO2F\n_chemical_formula_sum 'Hg1 Pb1 O2 F1'\n_cell_volume 88.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgO2Pb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nHg\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.2180000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02979", "zmatrix": "Ca\nTi 1 3.6\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nN 1 2.1 3 45 4 55", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti](=[N])([N])[N]\nCa (1b) [N][Ca][N]\nN (1b) [N][Ca][N][Ca].[N].[N].[N]\nN (2c) [Ti][N][Ti].[N].[N]", "cif_p1": "data_CaTiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTiN3\n_chemical_formula_sum 'Ca1 Ti1 N3'\n_cell_volume 70.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.65 0.5 0.5 1.0\n Ti Ti0 1 0.15 0.0 0.0 1.0\n N N2 1 0.15 0.0 0.5 1.0\n N N3 1 0.15 0.5 0.0 1.0\n N N4 1 0.15 0.5 0.5 1.0\n", "composition": "CaN3Ti", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.65 0.50 0.50\nTi\n0.15 0.00 0.00\nN\n0.15 0.00 0.50\nN\n0.15 0.50 0.00\nN\n0.15 0.50 0.50", "composition_energy": 0.462, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02983", "zmatrix": "Mn\nB 1 2.8\nN 2 1.7 1 45\nN 2 1.7 1 45 3 153\nO 2 1.4 3 102 4 -101", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N][Mn]([O])([O])([O])([O])([N])([N])[N]\nO (1b) [B][O].[B]\nB (1b) [N][B]([O])([N])[N].[N].[O]\nN (2c) [B][N]1([B])[Mn]2O[Mn]1O2", "cif_p1": "data_MnBN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 3.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnBN2O\n_chemical_formula_sum 'Mn1 B1 N2 O1'\n_cell_volume 38.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.14 0.0 0.0 1.0\n B B1 1 0.54 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BMnN2O", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nMn\n0.14 0.00 0.00\nB\n0.54 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.391, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-02988", "zmatrix": "Al\nGe 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ge]\nO (1b) [Al]O[Al]\nAl (1b) [N][Al]([O])([O])([N])([N])[N]\nN (2c) [Al][N][Al]", "cif_p1": "data_AlGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlGeN2O\n_chemical_formula_sum 'Al1 Ge1 N2 O1'\n_cell_volume 54.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlGeN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.082, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02995", "zmatrix": "Ru\nRh 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_RuRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuRhNOF\n_chemical_formula_sum 'Ru1 Rh1 N1 O1 F1'\n_cell_volume 65.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORhRu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRu\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.288, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02997", "zmatrix": "Bi\nPb 1 4.0\nO 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nF 1 2.3 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[Bi].[Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[O].[F].[F]", "cif_p1": "data_BiPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiPbO2F\n_chemical_formula_sum 'Bi1 Pb1 O2 F1'\n_cell_volume 98.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFO2Pb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBi\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.3510000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-02999", "zmatrix": "Ca\nRe 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca]F.[O].[O].[O].[F]", "cif_p1": "data_CaReO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaReO2F\n_chemical_formula_sum 'Ca1 Re1 O2 F1'\n_cell_volume 83.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFO2Re", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.474, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03006", "zmatrix": "Al\nBi 1 3.2\nN 1 2.2 2 44\nO 1 2.2 2 44 3 171\nO 2 2.0 3 106 4 -106", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N][Al]([O])([O])[N]\nN (1b) [O][Bi][N]([Bi][O])([Al])[Al]\nO (1c) [Al]O[Al].[O][Bi].[O][Bi]\nBi (1d) [N][Bi]([O])[N].[O].[O].[O]\nO (1d) [N][Bi]([O])[N].[O][Bi].[O]", "cif_p1": "data_AlBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBiNO2\n_chemical_formula_sum 'Al1 Bi1 N1 O2'\n_cell_volume 79.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.25 0.0 0.0 1.0\n Bi Bi1 1 0.49 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AlBiNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nAl\n0.25 0.00 0.00\nBi\n0.49 0.50 0.50\nN\n0.35 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 1.2120000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03008", "zmatrix": "Ta\nMn 1 3.3\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nF 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_TaMnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaMnNOF\n_chemical_formula_sum 'Ta1 Mn1 N1 O1 F1'\n_cell_volume 57.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNOTa", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTa\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.273, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03023", "zmatrix": "Ga\nNi 1 3.4\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nO (1b) [Ga]O[Ga]\nGa (1b) [O][Ga]([O])[O].[O].[O].[O]\nO (2c) [Ga]O[Ga]", "cif_p1": "data_GaNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaNiO3\n_chemical_formula_sum 'Ga1 Ni1 O3'\n_cell_volume 58.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaNiO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6100000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03025", "zmatrix": "Ba\nAu 1 3.8\nN 2 2.2 1 48\nN 2 2.2 1 48 3 138\nN 2 2.3 4 78 3 -79", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Au][N][Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([N])([N])([N])([N])[N]\nN (2c) [N][Au][N@]12[Ba][N@]([Ba]1)[Au]2", "cif_p1": "data_BaAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAuN3\n_chemical_formula_sum 'Ba1 Au1 N3'\n_cell_volume 78.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.06 0.0 0.0 1.0\n Au Au1 1 0.61 0.5 0.5 1.0\n N N2 1 0.51 0.0 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n N N4 1 0.09 0.5 0.5 1.0\n", "composition": "AuBaN3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.06 0.00 0.00\nAu\n0.61 0.50 0.50\nN\n0.51 0.00 0.50\nN\n0.51 0.50 0.00\nN\n0.09 0.50 0.50", "composition_energy": 0.6099999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03033", "zmatrix": "Rb\nAl 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nRb (1a) F[Rb].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1c) F[Al].[Al]\nAl (1d) [O][Al](F)(F)([O])([O])[O]\nO (2e) [Al]O[Al]", "cif_p1": "data_RbAlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAlO2F\n_chemical_formula_sum 'Rb1 Al1 O2 F1'\n_cell_volume 61.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFO2Rb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRb\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7150000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03045", "zmatrix": "Zn\nPt 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Zn].[Zn]\nO (1c) [Zn]O[Zn]\nZn (1d) [O][Zn](F)(F)([O])([O])[O]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZnPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPtO2F\n_chemical_formula_sum 'Zn1 Pt1 O2 F1'\n_cell_volume 59.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PtZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.374, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03052", "zmatrix": "Fe\nRu 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Fe]\nRu (1b) [N][Ru]([O])([O])([N])([N])[N]\nO (1b) [Ru]O[Ru]\nN (2c) [Ru][N][Ru]", "cif_p1": "data_FeRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeRuN2O\n_chemical_formula_sum 'Fe1 Ru1 N2 O1'\n_cell_volume 59.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeN2ORu", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.267, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03057", "zmatrix": "La\nCr 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pmmm\nLa (1a) [N][La](F)(F)(F)(F)([O])([O])([O])([O])([N])([N])[N]\nF (1d) F[Cr].[Cr]\nN (1f) [Cr][N][Cr]\nO (1g) [Cr]O[Cr]\nCr (1h) [N][Cr](F)(F)([O])([O])[N]", "cif_p1": "data_LaCrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCrNOF\n_chemical_formula_sum 'La1 Cr1 N1 O1 F1'\n_cell_volume 65.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFLaNO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLa\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21100000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03091", "zmatrix": "Sr\nBi 1 4.0\nO 2 2.3 1 55\nO 2 2.3 1 55 3 120\nF 2 2.3 1 54 4 120", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sr]\nF (1b) F[Bi].[Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[O].[F].[F]", "cif_p1": "data_SrBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBiO2F\n_chemical_formula_sum 'Sr1 Bi1 O2 F1'\n_cell_volume 96.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFO2Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.00 0.00 0.00\nBi\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.923, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03098", "zmatrix": "La\nSb 1 3.8\nN 2 2.2 1 55\nO 2 2.2 3 90 1 135\nF 2 2.2 1 54 3 -120", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La]([O])([O])([O])([O])([N])([N])[N].[F].[F].[F].[F]\nF (1b) F[Sb].[Sb]\nN (1c) [Sb][N][Sb]\nSb (1d) [N][Sb]([O])[N].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_LaSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSbNOF\n_chemical_formula_sum 'La1 Sb1 N1 O1 F1'\n_cell_volume 84.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaNOSb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.645, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03103", "zmatrix": "Zr\nSi 1 3.7\nO 1 2.1 2 54\nO 1 2.2 2 54 3 119\nF 1 2.1 2 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSiO2F\n_chemical_formula_sum 'Zr1 Si1 O2 F1'\n_cell_volume 75.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SiZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.374378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03104", "zmatrix": "Ba\nOs 1 3.8\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nN 1 2.2 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [N][Ba][N].[N].[N].[N].[N]\nOs (1b) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Os]\nN (3d) [Ba][N][Ba]", "cif_p1": "data_BaOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaOsN3\n_chemical_formula_sum 'Ba1 Os1 N3'\n_cell_volume 85.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaN3Os", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6079999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03108", "zmatrix": "V\nNi 1 3.3\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N][V]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ni].[Ni]\nN (1c) [Ni][N][Ni]\nNi (1d) [N][Ni](F)(F)([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_VNiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VNiNOF\n_chemical_formula_sum 'V1 Ni1 N1 O1 F1'\n_cell_volume 53.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNiOV", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nV\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21000000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03121", "zmatrix": "Cs\nCd 1 4.0\nN 2 2.3 1 54\nO 2 2.3 3 90 1 -44\nO 4 2.3 3 45 1 -55", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N][Cd]([O])([O])[N]\nN (1b) [Cd][N][Cd].[O].[O]\nO (1c) [Cd]O[Cd].[O].[O]\nO (1d) [Cs]O[Cs].[N].[N].[O].[O]\nCs (1d) [O][Cs].[O]", "cif_p1": "data_CsCdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCdNO2\n_chemical_formula_sum 'Cs1 Cd1 N1 O2'\n_cell_volume 94.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.58 0.5 0.5 1.0\n Cd Cd0 1 0.08 0.0 0.0 1.0\n N N2 1 0.09 0.0 0.5 1.0\n O O3 1 0.08 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "CdCsNO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCs\n0.58 0.50 0.50\nCd\n0.08 0.00 0.00\nN\n0.09 0.00 0.50\nO\n0.08 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.462, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03133", "zmatrix": "Cd\nFe 1 3.3\nS 2 2.3 1 67\nO 2 2.1 1 49 3 -114\nO 2 2.3 3 65 4 93", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O][Cd]([S])([S])[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Fe]S([Fe][O])([Cd])[Cd].[Cd].[Cd]\nO (1c) [O][Fe]O[Fe][O].[Cd].[Cd]\nO (1d) [Fe]O[Fe]([S])[S]\nFe (1d) [O][Fe]([S])([S])([O])([O])[O]", "cif_p1": "data_CdFeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdFeSO2\n_chemical_formula_sum 'Cd1 Fe1 S1 O2'\n_cell_volume 71.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.94 0.0 0.0 1.0\n Fe Fe1 1 0.59 0.5 0.5 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "CdFeO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.94 0.00 0.00\nFe\n0.59 0.50 0.50\nS\n0.35 0.00 0.50\nO\n0.62 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.635, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03137", "zmatrix": "Ir\nIr 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Ir].[Ir]\nN (1c) [Ir][N][Ir]\nO (1d) [Ir]O[Ir]\nIr (1d) [N][Ir](F)(F)([O])([O])[N]", "cif_p1": "data_Ir2NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir2NOF\n_chemical_formula_sum 'Ir2 N1 O1 F1'\n_cell_volume 64.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIr2NO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.00 0.00 0.00\nIr\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.325, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03138", "zmatrix": "Si\nAs 1 3.1\nN 1 1.9 2 47\nO 1 1.8 3 101 2 124\nF 1 1.9 2 54 4 -61", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N][As][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Si]F.[O][Si].[As].[As]\nN (1c) [O][Si][N]([Si][O])([As])[As]\nSi (1d) [N][Si](F)(F)([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_SiAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiAsNOF\n_chemical_formula_sum 'Si1 As1 N1 O1 F1'\n_cell_volume 52.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.46 0.5 0.5 1.0\n As As0 1 0.03 0.0 0.0 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "AsFNOSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSi\n0.46 0.50 0.50\nAs\n0.03 0.00 0.00\nN\n0.37 0.50 0.00\nO\n0.93 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.623378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03143", "zmatrix": "Cd\nAu 1 3.4\nS 1 3.4 2 80\nO 2 2.3 1 43 3 118\nO 1 2.2 3 41 4 100", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O][Au]([S])([S])[O]\nS (1b) [Au]S[Au].[O][Cd].[O][Cd]\nO (1c) [Au]O[Au].[O][Cd].[O][Cd]\nO (1d) [Cd]O[Cd]([O])[O].[S].[S]\nCd (1d) [O][Cd]([O])([O])[O].[S].[S]", "cif_p1": "data_CdAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAuSO2\n_chemical_formula_sum 'Cd1 Au1 S1 O2'\n_cell_volume 91.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.7 0.5 0.5 1.0\n Au Au0 1 0.96 0.0 0.0 1.0\n S S2 1 0.13 0.0 0.5 1.0\n O O3 1 0.83 0.5 0.0 1.0\n O O4 1 0.22 0.5 0.5 1.0\n", "composition": "AuCdO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCd\n0.70 0.50 0.50\nAu\n0.96 0.00 0.00\nS\n0.13 0.00 0.50\nO\n0.83 0.50 0.00\nO\n0.22 0.50 0.50", "composition_energy": 0.661, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03165", "zmatrix": "Cd\nGe 1 3.4\nS 2 2.4 1 70\nO 2 2.1 1 48 3 -113\nO 2 1.8 4 85 1 57", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O][Cd]([S])([S])[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Ge]S([Cd])([Cd])[Ge].[O].[O]\nO (1c) [O][Ge]O[Ge][O].[Cd].[Cd]\nGe (1d) [O][Ge]([S])([O])[O].[O].[S]\nO (1d) [O][Ge].[Ge]", "cif_p1": "data_CdGeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGeSO2\n_chemical_formula_sum 'Cd1 Ge1 S1 O2'\n_cell_volume 76.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.96 0.0 0.0 1.0\n Ge Ge1 1 0.58 0.5 0.5 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CdGeO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.96 0.00 0.00\nGe\n0.58 0.50 0.50\nS\n0.33 0.00 0.50\nO\n0.62 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 1.0010000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03168", "zmatrix": "In\nIn 1 3.3\nN 2 2.2 1 43\nN 2 2.2 1 43 3 177\nO 2 2.1 3 106 4 -105", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N][In]([N])[N].[N]\nO (1b) [In]O[In]([N])[N].[N].[N]\nIn (1b) [N][In]([O])[O].[N].[N].[N]\nN (2c) [O][In][N]([In][O])([In])[In]", "cif_p1": "data_In2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In2N2O\n_chemical_formula_sum 'In2 N2 O1'\n_cell_volume 80.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.16 0.0 0.0 1.0\n In In1 1 0.46 0.5 0.5 1.0\n N N2 1 0.32 0.0 0.5 1.0\n N N3 1 0.32 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "In2N2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.16 0.00 0.00\nIn\n0.46 0.50 0.50\nN\n0.32 0.00 0.50\nN\n0.32 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 1.396, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03174", "zmatrix": "Cr\nOs 1 3.2\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Os]\nN (1b) [Cr][N][Cr]\nO (1c) [Cr]O[Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr]([O])([O])([O])([O])[N]", "cif_p1": "data_CrOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrOsNO2\n_chemical_formula_sum 'Cr1 Os1 N1 O2'\n_cell_volume 51.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrNO2Os", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCr\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.241, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03178", "zmatrix": "Sc\nBi 1 3.6\nN 1 2.1 2 55\nN 1 2.1 2 55 3 121\nN 1 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Bi]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]\nN (2c) [Sc][N][Sc]", "cif_p1": "data_ScBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBiN3\n_chemical_formula_sum 'Sc1 Bi1 N3'\n_cell_volume 73.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BiN3Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.744, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03189", "zmatrix": "Mg\nIn 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nN (1b) [In][N][In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [O][In]([O])[O].[N].[N].[O]", "cif_p1": "data_MgInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgInNO2\n_chemical_formula_sum 'Mg1 In1 N1 O2'\n_cell_volume 74.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InMgNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMg\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.899, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03195", "zmatrix": "Ba\nTi 1 3.9\nN 1 2.3 2 55\nO 1 2.3 2 54 3 120\nO 1 2.3 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ti]\nN (1b) [Ba][N][Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[O].[O]", "cif_p1": "data_BaTiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTiNO2\n_chemical_formula_sum 'Ba1 Ti1 N1 O2'\n_cell_volume 93.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Ti Ti0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaNO2Ti", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.50 0.50 0.50\nTi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5700000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03202", "zmatrix": "Cu\nHg 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_CuHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuHgNOF\n_chemical_formula_sum 'Cu1 Hg1 N1 O1 F1'\n_cell_volume 84.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFHgNO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCu\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5690000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03211", "zmatrix": "Sr\nAs 1 3.5\nS 2 2.3 1 63\nO 2 2.2 1 50 3 -117\nO 2 1.7 4 88 1 56", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [As]S([Sr])([Sr])([Sr])([Sr])[As].[O].[O]\nO (1c) [O][As]1O[As]([Sr]1)[O].[Sr]\nO (1d) [O][As]\nAs (1d) [O][As]([O])[O].[S].[S]", "cif_p1": "data_SrAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAsSO2\n_chemical_formula_sum 'Sr1 As1 S1 O2'\n_cell_volume 87.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.94 0.0 0.0 1.0\n As As1 1 0.59 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AsO2SSr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.94 0.00 0.00\nAs\n0.59 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.9380000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03215", "zmatrix": "K\nIn 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N][K].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[In].[In]\nN (1c) [In][N][In]\nO (1d) [In]O[In]\nIn (1d) [O][In](F)F.[N].[N].[O]", "cif_p1": "data_KInNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KInNOF\n_chemical_formula_sum 'K1 In1 N1 O1 F1'\n_cell_volume 86.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInKNO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8130000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03216", "zmatrix": "Na\nTa 1 3.8\nS 1 2.4 2 40\nO 2 2.2 1 56 3 152\nO 4 2.2 1 47 3 73", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([S])([S])[O]\nS (1b) [Ta][S]=[Ta].[O][Na].[O][Na]\nO (1c) [Ta]O[Ta].[O][Na].[O][Na]\nO (1d) [Na]O[Na].[O].[O].[S].[S]\nNa (1d) [O][Na].[O].[S].[S]", "cif_p1": "data_NaTaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTaSO2\n_chemical_formula_sum 'Na1 Ta1 S1 O2'\n_cell_volume 82.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.8 0.5 0.5 1.0\n Ta Ta0 1 0.3 0.0 0.0 1.0\n S S2 1 0.58 0.0 0.5 1.0\n O O3 1 0.28 0.5 0.0 1.0\n O O4 1 0.28 0.5 0.5 1.0\n", "composition": "NaO2STa", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNa\n0.80 0.50 0.50\nTa\n0.30 0.00 0.00\nS\n0.58 0.00 0.50\nO\n0.28 0.50 0.00\nO\n0.28 0.50 0.50", "composition_energy": 0.505, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03217", "zmatrix": "V\nAs 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nAs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[As]\nV (1b) [N][V]([N])([N])([N])([N])[N]\nN (3c) [V][N][V]", "cif_p1": "data_VAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAsN3\n_chemical_formula_sum 'V1 As1 N3'\n_cell_volume 57.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsN3V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.532, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03221", "zmatrix": "Cu\nSb 1 3.1\nO 2 2.0 1 46\nO 2 2.0 1 46 3 153\nO 2 1.9 3 98 4 -98", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [O][Cu]([O])([O])[O].[O].[O].[O].[O]\nSb (1b) [O][Sb]([O])[O].[O].[O].[O]\nO (1b) [Sb]O[Sb]\nO (2c) [O][Sb]1O[Sb]([Cu]1)[O].[Cu]", "cif_p1": "data_CuSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSbO3\n_chemical_formula_sum 'Cu1 Sb1 O3'\n_cell_volume 63.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.19 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n O O2 1 0.44 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CuO3Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCu\n0.19 0.00 0.00\nSb\n0.51 0.50 0.50\nO\n0.44 0.00 0.50\nO\n0.44 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.6340000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03225", "zmatrix": "Sc\nMn 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [O][Sc]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Mn]O[Mn]\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nO (2c) [Mn]O[Mn]", "cif_p1": "data_ScMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScMnO3\n_chemical_formula_sum 'Sc1 Mn1 O3'\n_cell_volume 53.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnO3Sc", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSc\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.212, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03232", "zmatrix": "K\nSr 1 4.3\nS 1 2.5 2 54\nO 1 2.5 2 54 3 121\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Sr]\nS (1b) [K]S[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[S].[S]", "cif_p1": "data_KSrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 5.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSrSO2\n_chemical_formula_sum 'K1 Sr1 S1 O2'\n_cell_volume 124.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Sr Sr0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "KO2SSr", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nK\n0.50 0.50 0.50\nSr\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6640000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03233", "zmatrix": "Al\nRu 1 2.9\nO 1 1.9 2 47\nO 1 1.9 2 47 3 150\nO 1 1.8 3 97 4 -97", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [O][Ru]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Al]O[Al]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (2c) [O][Al@]12O[Al@]([Ru]1)([Ru]2)[O]", "cif_p1": "data_AlRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlRuO3\n_chemical_formula_sum 'Al1 Ru1 O3'\n_cell_volume 53.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.52 0.5 0.5 1.0\n Ru Ru0 1 0.18 0.0 0.0 1.0\n O O2 1 0.46 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AlO3Ru", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.52 0.50 0.50\nRu\n0.18 0.00 0.00\nO\n0.46 0.00 0.50\nO\n0.46 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.7410000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03257", "zmatrix": "K\nCa 1 4.1\nN 2 2.4 1 45\nN 2 2.4 1 45 3 147\nO 1 2.3 4 50 3 -57", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N]\nO (1b) [K]O[K].[N].[N].[N].[N]\nK (1b) [O][K].[N].[N].[N].[N].[O]\nN (2c) [Ca][N][Ca].[O][K].[O][K]", "cif_p1": "data_KCaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCaN2O\n_chemical_formula_sum 'K1 Ca1 N2 O1'\n_cell_volume 92.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.77 0.5 0.5 1.0\n Ca Ca0 1 0.2 0.0 0.0 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.27 0.5 0.5 1.0\n", "composition": "CaKN2O", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.77 0.50 0.50\nCa\n0.20 0.00 0.00\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nO\n0.27 0.50 0.50", "composition_energy": 0.47100000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03267", "zmatrix": "La\nGe 1 4.1\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[La].[La]\nN (1c) [La][N][La]\nO (1d) [La]O[La]\nLa (1d) [N][La](F)(F)([O])([O])[N]", "cif_p1": "data_LaGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 4.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaGeNOF\n_chemical_formula_sum 'La1 Ge1 N1 O1 F1'\n_cell_volume 104.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeLaNO", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5750000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03269", "zmatrix": "Ir\nPd 1 3.0\nS 1 2.3 2 59\nO 2 2.1 1 44 3 -139\nO 3 2.1 2 51 4 -84", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O][Ir]([S])([S])[O]\nS (1b) O1[Pd]23S4561[Ir]2[Pd]6([Ir]34)O5\nO (1c) [O][Pd]O[Pd][O].[Ir].[Ir]\nPd (1d) [O][Pd]1([O])([O])SOS1\nO (1d) [Pd]OS[Pd]([S])([O])[O]", "cif_p1": "data_IrPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPdSO2\n_chemical_formula_sum 'Ir1 Pd1 S1 O2'\n_cell_volume 73.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.38 0.0 0.0 1.0\n Pd Pd1 1 0.54 0.5 0.5 1.0\n S S2 1 0.13 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "IrO2PdS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIr\n0.38 0.00 0.00\nPd\n0.54 0.50 0.50\nS\n0.13 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.515, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03270", "zmatrix": "Ba\nSr 1 4.1\nO 2 2.3 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.3 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ba]\nF (1b) F[Sr].[Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [O][Sr][O].[O].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_BaSrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrO2F\n_chemical_formula_sum 'Ba1 Sr1 O2 F1'\n_cell_volume 102.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Sr Sr1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFO2Sr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.00 0.00 0.00\nSr\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7690000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03273", "zmatrix": "B\nPb 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Pb].[Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [O][Pb](F)([O])[O].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_BPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPbO2F\n_chemical_formula_sum 'B1 Pb1 O2 F1'\n_cell_volume 84.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BFO2Pb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nB\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.0130000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03277", "zmatrix": "B\nOs 1 3.4\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nOs (1a) [O][Os]([O])([O])([O])([O])[O]\nB (1b) [B].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Os]O[Os]", "cif_p1": "data_BOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BOsO3\n_chemical_formula_sum 'B1 Os1 O3'\n_cell_volume 58.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BO3Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nB\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.397, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03282", "zmatrix": "Ge\nBi 1 3.4\nN 1 2.3 2 42\nN 1 2.3 2 42 3 180\nN 2 2.2 4 72 3 -73", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N][Ge]([N])([N])[N]\nN (1b) [Bi][N][Bi]([N])[N].[N].[N]\nBi (1b) [N][Bi]([N])[N].[N].[N].[N]\nN (2c) [N][Bi][N]([Bi][N])([Ge])[Ge]", "cif_p1": "data_GeBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeBiN3\n_chemical_formula_sum 'Ge1 Bi1 N3'\n_cell_volume 81.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.22 0.0 0.0 1.0\n Bi Bi1 1 0.55 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n N N4 1 0.03 0.5 0.5 1.0\n", "composition": "BiGeN3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGe\n0.22 0.00 0.00\nBi\n0.55 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nN\n0.03 0.50 0.50", "composition_energy": 1.1039999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03283", "zmatrix": "Zr\nSb 1 3.4\nO 1 2.2 2 44\nO 1 2.2 2 44 3 160\nO 1 2.3 4 77 3 -77", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [O][Sb]([O])[O].[O].[O].[O].[O].[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (1b) [Zr]O[Zr]\nO (2c) [O][Zr]O[Zr][O].[Sb].[Sb]", "cif_p1": "data_ZrSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSbO3\n_chemical_formula_sum 'Zr1 Sb1 O3'\n_cell_volume 75.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.55 0.5 0.5 1.0\n Sb Sb0 1 0.17 0.0 0.0 1.0\n O O2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O3SbZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.55 0.50 0.50\nSb\n0.17 0.00 0.00\nO\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6980000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03304", "zmatrix": "Ta\nMo 1 3.5\nO 1 2.0 2 55\nO 1 2.0 2 55 3 -120\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mo]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta]\nO (2c) [Ta]O[Ta]", "cif_p1": "data_TaMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaMoO3\n_chemical_formula_sum 'Ta1 Mo1 O3'\n_cell_volume 66.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.5 0.5 0.5 1.0\n Mo Mo0 1 1.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoO3Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.50 0.50 0.50\nMo\n1.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.317, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03305", "zmatrix": "Y\nPb 1 3.7\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [N][Y]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nPb (1b) [N][Pb]([N])([N])[N].[N].[N]\nN (3c) [Pb][N][Pb]", "cif_p1": "data_YPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YPbN3\n_chemical_formula_sum 'Y1 Pb1 N3'\n_cell_volume 77.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3PbY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.942, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03307", "zmatrix": "Pt\nRh 1 3.4\nS 1 2.2 2 43\nO 2 2.3 1 43 3 -179\nO 2 1.9 4 106 3 110", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O][Pt]([S])([S])[O]\nS (1b) [O][Rh]S([Rh][O])([Pt])[Pt]\nO (1c) [O][Rh]O[Rh][O].[Pt].[Pt]\nRh (1d) [O][Rh]([S])([S])([O])([O])[O]\nO (1d) [Rh]O[Rh]([S])[S]", "cif_p1": "data_PtRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtRhSO2\n_chemical_formula_sum 'Pt1 Rh1 S1 O2'\n_cell_volume 81.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.13 0.0 0.0 1.0\n Rh Rh1 1 0.45 0.5 0.5 1.0\n S S2 1 0.26 0.0 0.5 1.0\n O O3 1 0.31 0.5 0.0 1.0\n O O4 1 0.9 0.5 0.5 1.0\n", "composition": "O2PtRhS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nPt\n0.13 0.00 0.00\nRh\n0.45 0.50 0.50\nS\n0.26 0.00 0.50\nO\n0.31 0.50 0.00\nO\n0.90 0.50 0.50", "composition_energy": 0.527, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03308", "zmatrix": "Ag\nRu 1 3.3\nN 2 2.1 1 43\nN 2 2.1 1 43 3 163\nN 2 1.7 3 107 4 -106", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N][Ag]([N])([N])[N].[N].[N].[N].[N]\nRu (1b) [N][Ru]([N])([N])([N])([N])[N]\nN (1b) [Ru][N][Ru]\nN (2c) [N][Ru][N]([Ru][N])([Ag])[Ag]", "cif_p1": "data_AgRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgRuN3\n_chemical_formula_sum 'Ag1 Ru1 N3'\n_cell_volume 64.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.14 0.0 0.0 1.0\n Ru Ru1 1 0.56 0.5 0.5 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "AgN3Ru", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAg\n0.14 0.00 0.00\nRu\n0.56 0.50 0.50\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.29900000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03316", "zmatrix": "Cs\nAg 1 3.8\nN 2 2.2 1 55\nO 2 2.2 1 55 3 120\nO 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nCs (1a) [O][Cs].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1c) [Ag][N][Ag]\nAg (1d) [N][Ag]([O])([O])([O])([O])[N]\nO (2e) [Ag]O[Ag]", "cif_p1": "data_CsAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAgNO2\n_chemical_formula_sum 'Cs1 Ag1 N1 O2'\n_cell_volume 86.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgCsNO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.27, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03318", "zmatrix": "Sr\nOs 1 3.7\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Os]\nSr (1b) [N][Sr][N].[N].[N].[N].[N]\nN (1b) [Sr][N][Sr]\nN (2c) [Sr][N][Sr]", "cif_p1": "data_SrOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrOsN3\n_chemical_formula_sum 'Sr1 Os1 N3'\n_cell_volume 75.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3OsSr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSr\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.479, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03323", "zmatrix": "K\nRb 1 4.5\nN 2 2.6 1 54\nO 2 2.6 3 89 1 -45\nF 2 2.6 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[K]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_KRbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 5.13\n_cell_length_c 5.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRbNOF\n_chemical_formula_sum 'K1 Rb1 N1 O1 F1'\n_cell_volume 134.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Rb Rb1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKNORb", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nK\n0.00 0.00 0.00\nRb\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.254, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03328", "zmatrix": "K\nV 1 3.4\nO 2 2.0 1 52\nO 2 2.0 1 52 3 127\nO 2 1.8 3 95 4 -95", "atoms_params": {}, "local_env": "P4mm\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nV (1b) [O][V]([O])([O])([O])([O])[O]\nO (1b) [V]O[V]\nO (2c) [V]O[V]([K])[K]", "cif_p1": "data_KVO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KVO3\n_chemical_formula_sum 'K1 V1 O3'\n_cell_volume 59.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n V V1 1 0.53 0.5 0.5 1.0\n O O2 1 0.48 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "KO3V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nV\n0.53 0.50 0.50\nO\n0.48 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.23099999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03331", "zmatrix": "Tl\nCd 1 3.8\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nN 1 2.2 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cd]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_TlCdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCdN3\n_chemical_formula_sum 'Tl1 Cd1 N3'\n_cell_volume 81.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CdN3Tl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.115, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03346", "zmatrix": "Nb\nSb 1 3.6\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sb]\nNb (1b) [N][Nb]([N])([N])([N])([N])[N]\nN (3c) [Nb][N][Nb]", "cif_p1": "data_NbSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSbN3\n_chemical_formula_sum 'Nb1 Sb1 N3'\n_cell_volume 70.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NbSb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7149999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03347", "zmatrix": "Ga\nMo 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_GaMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaMoO2F\n_chemical_formula_sum 'Ga1 Mo1 O2 F1'\n_cell_volume 61.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaMoO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.641, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03360", "zmatrix": "Ta\nSn 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Ta].[Ta]\nN (1c) [Ta][N][Ta]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaSnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSnNOF\n_chemical_formula_sum 'Ta1 Sn1 N1 O1 F1'\n_cell_volume 73.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSnTa", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTa\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.827, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03364", "zmatrix": "Sc\nNb 1 3.2\nN 2 2.1 1 45\nN 2 2.1 1 45 3 164\nN 2 1.9 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([N])([N])[N].[N].[N].[N].[N]\nNb (1b) [N][Nb]([N])([N])([N])([N])[N]\nN (1b) [Nb][N][Nb]\nN (2c) [N][Nb][N]([Nb][N])([Sc])[Sc]", "cif_p1": "data_ScNbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNbN3\n_chemical_formula_sum 'Sc1 Nb1 N3'\n_cell_volume 69.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.19 0.0 0.0 1.0\n Nb Nb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n N N4 1 0.96 0.5 0.5 1.0\n", "composition": "N3NbSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.19 0.00 0.00\nNb\n0.50 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nN\n0.96 0.50 0.50", "composition_energy": 0.28500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03365", "zmatrix": "Pd\nAu 1 3.1\nN 1 2.1 2 44\nO 2 2.1 1 43 3 -177\nO 2 2.0 4 104 3 107", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N][Pd]([O])([O])[N]\nN (1b) [O][Au][N]([Au][O])([Pd])[Pd]\nO (1c) [O][Au]O[Au][O].[Pd].[Pd]\nO (1d) [Au]O[Au]([O])([O])([N])[N]\nAu (1d) [N][Au]([O])([O])([O])([O])[N]", "cif_p1": "data_PdAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdAuNO2\n_chemical_formula_sum 'Pd1 Au1 N1 O2'\n_cell_volume 72.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.23 0.0 0.0 1.0\n Au Au1 1 0.49 0.5 0.5 1.0\n N N2 1 0.33 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AuNO2Pd", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nPd\n0.23 0.00 0.00\nAu\n0.49 0.50 0.50\nN\n0.33 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.276, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03366", "zmatrix": "Ca\nRe 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca]F.[N].[N].[O].[F]", "cif_p1": "data_CaReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaReNOF\n_chemical_formula_sum 'Ca1 Re1 N1 O1 F1'\n_cell_volume 86.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFNORe", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.483, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03379", "zmatrix": "Mg\nAl 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nN 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Al]\nN (1b) [Mg][N][Mg]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_MgAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAlN3\n_chemical_formula_sum 'Mg1 Al1 N3'\n_cell_volume 61.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlMgN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nAl\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.823, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03380", "zmatrix": "Ni\nHg 1 3.2\nN 1 2.0 2 52\nN 1 2.0 2 52 3 127\nO 2 2.1 3 54 4 60", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N][Ni]([N])([N])[N]\nO (1b) [Hg]O[Hg].[N].[N].[N].[N]\nHg (1b) [O][Hg][O].[N].[N].[N].[N]\nN (2c) [Ni][N][Ni].[O][Hg].[O][Hg]", "cif_p1": "data_NiHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiHgN2O\n_chemical_formula_sum 'Ni1 Hg1 N2 O1'\n_cell_volume 67.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.28 0.0 0.0 1.0\n Hg Hg1 1 0.61 0.5 0.5 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "HgN2NiO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNi\n0.28 0.00 0.00\nHg\n0.61 0.50 0.50\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.5980000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03381", "zmatrix": "In\nB 1 3.2\nN 2 1.9 1 45\nO 2 1.4 3 105 1 126\nF 2 1.9 1 48 4 -69", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N][In](F)[N].[N].[N].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[In].[B].[B].[In]\nN (1c) [B][N]([In])([In])[B].[O].[O]\nO (1d) [B]=O\nB (1d) [N]B([O])[N].[F].[F]", "cif_p1": "data_InBNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 3.67\n_cell_length_c 3.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBNOF\n_chemical_formula_sum 'In1 B1 N1 O1 F1'\n_cell_volume 49.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.05 0.0 0.0 1.0\n B B1 1 0.57 0.5 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "BFInNO", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nIn\n0.05 0.00 0.00\nB\n0.57 0.50 0.50\nN\n0.43 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.958, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03383", "zmatrix": "Cs\nSn 1 3.6\nO 1 2.3 2 46\nO 1 2.3 2 46 3 -155\nO 1 2.2 3 98 4 98", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[Sn]\nCs (1b) [O][Cs].[O].[O].[O].[O].[O]\nO (1b) [O][Cs].[O][Cs].[O].[O].[O]\nO (2c) [Cs]O[Cs].[O].[O].[Sn].[Sn]", "cif_p1": "data_CsSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSnO3\n_chemical_formula_sum 'Cs1 Sn1 O3'\n_cell_volume 98.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.53 0.5 0.5 1.0\n Sn Sn0 1 0.85 0.0 0.0 1.0\n O O2 1 0.61 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "CsO3Sn", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCs\n0.53 0.50 0.50\nSn\n0.85 0.00 0.00\nO\n0.61 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.792, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03387", "zmatrix": "In\nPb 1 3.7\nN 1 2.1 2 55\nO 1 2.1 2 55 3 120\nO 1 2.1 3 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nN (1b) [In][N][In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [N][In]([O])[N].[O].[O].[O]", "cif_p1": "data_InPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPbNO2\n_chemical_formula_sum 'In1 Pb1 N1 O2'\n_cell_volume 79.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InNO2Pb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.451, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03392", "zmatrix": "Ca\nZr 1 3.5\nN 2 2.1 1 48\nO 2 2.0 3 98 1 124\nF 2 2.2 1 46 3 -146", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) F[Ca]F.[N].[N].[N].[N].[O].[O].[O].[O]\nF (1b) [O][Zr]1[Ca][Zr]([Ca]1)([O])F\nN (1c) [O][Zr][N]([Zr][O])([Ca])[Ca]\nZr (1d) [N][Zr](F)(F)([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_CaZrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZrNOF\n_chemical_formula_sum 'Ca1 Zr1 N1 O1 F1'\n_cell_volume 77.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.12 0.0 0.0 1.0\n Zr Zr1 1 0.53 0.5 0.5 1.0\n N N3 1 0.46 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.44 0.0 0.5 1.0\n", "composition": "CaFNOZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.12 0.00 0.00\nZr\n0.53 0.50 0.50\nN\n0.46 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.44 0.00 0.50", "composition_energy": 0.486, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03393", "zmatrix": "Mg\nPt 1 3.4\nN 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pt]\nN (1b) [Mg][N][Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[N].[N].[O].[O]", "cif_p1": "data_MgPtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPtNO2\n_chemical_formula_sum 'Mg1 Pt1 N1 O2'\n_cell_volume 59.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgNO2Pt", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.38, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03399", "zmatrix": "Mg\nW 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[W].[W]\nN (1c) [W][N][W]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_MgWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgWNOF\n_chemical_formula_sum 'Mg1 W1 N1 O1 F1'\n_cell_volume 67.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgNOW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.357, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03404", "zmatrix": "Fe\nW 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nN (1b) [W][N][W]\nO (1c) [W]O[W]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_FeWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeWNO2\n_chemical_formula_sum 'Fe1 W1 N1 O2'\n_cell_volume 61.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeNO2W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.269, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03407", "zmatrix": "Hg\nRh 1 3.3\nN 2 2.1 1 52\nN 2 2.1 1 52 3 126\nO 1 2.1 3 53 4 59", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N][Rh]([N])([N])[N]\nO (1b) [Hg]O[Hg].[N].[N].[N].[N]\nHg (1b) [O][Hg][O].[N].[N].[N].[N]\nN (2c) [Rh][N][Rh].[O][Hg].[O][Hg]", "cif_p1": "data_HgRhN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRhN2O\n_chemical_formula_sum 'Hg1 Rh1 N2 O1'\n_cell_volume 70.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.62 0.5 0.5 1.0\n Rh Rh0 1 0.27 0.0 0.0 1.0\n N N2 1 0.24 0.0 0.5 1.0\n N N3 1 0.24 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "HgN2ORh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHg\n0.62 0.50 0.50\nRh\n0.27 0.00 0.00\nN\n0.24 0.00 0.50\nN\n0.24 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.6360000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03410", "zmatrix": "Ta\nOs 1 3.5\nO 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Os]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta]\nO (2c) [Ta]O[Ta]", "cif_p1": "data_TaOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaOsO3\n_chemical_formula_sum 'Ta1 Os1 O3'\n_cell_volume 65.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3OsTa", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.298, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03420", "zmatrix": "Sr\nBi 1 3.9\nN 2 2.3 1 55\nO 2 2.3 3 90 1 -45\nF 2 2.3 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sr]\nF (1b) F[Bi].[Bi]\nN (1c) [Bi][N][Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [N][Bi]([O])[N].[O].[F].[F]", "cif_p1": "data_SrBiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBiNOF\n_chemical_formula_sum 'Sr1 Bi1 N1 O1 F1'\n_cell_volume 92.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFNOSr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.00 0.00 0.00\nBi\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9320000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03426", "zmatrix": "Ba\nAl 1 3.8\nN 2 2.2 1 55\nN 2 2.2 1 55 3 -120\nO 1 2.2 3 45 4 -55", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nO (1b) [N][Ba]O[Ba].[N].[N].[N]\nBa (1b) [O][Ba][O]\nN (2c) [Al][N][Al].[O].[O]", "cif_p1": "data_BaAlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAlN2O\n_chemical_formula_sum 'Ba1 Al1 N2 O1'\n_cell_volume 85.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.36 0.5 0.5 1.0\n Al Al0 1 0.86 0.0 0.0 1.0\n N N2 1 0.86 0.0 0.5 1.0\n N N3 1 0.86 0.5 0.0 1.0\n O O4 1 0.86 0.5 0.5 1.0\n", "composition": "AlBaN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.36 0.50 0.50\nAl\n0.86 0.00 0.00\nN\n0.86 0.00 0.50\nN\n0.86 0.50 0.00\nO\n0.86 0.50 0.50", "composition_energy": 1.067, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03427", "zmatrix": "Fe\nRh 1 2.9\nS 1 3.2 2 71\nO 1 2.0 2 46 3 -109\nO 1 2.0 3 40 4 89", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O][Rh]([S])([S])[O]\nS (1b) O1[Fe]23S4561[Rh]2[Fe]6([Rh]34)O5\nO (1c) [O][Fe@]12O[Fe@]([Rh]1)([Rh]2)[O]\nO (1d) [Fe]O[Fe]([S])[S]\nFe (1d) [O][Fe]1([O])([O])([S])SO1", "cif_p1": "data_FeRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeRhSO2\n_chemical_formula_sum 'Fe1 Rh1 S1 O2'\n_cell_volume 67.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.84 0.5 0.5 1.0\n Rh Rh0 1 0.95 0.0 0.0 1.0\n S S2 1 0.24 0.0 0.5 1.0\n O O3 1 0.83 0.5 0.0 1.0\n O O4 1 0.35 0.5 0.5 1.0\n", "composition": "FeO2RhS", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nFe\n0.84 0.50 0.50\nRh\n0.95 0.00 0.00\nS\n0.24 0.00 0.50\nO\n0.83 0.50 0.00\nO\n0.35 0.50 0.50", "composition_energy": 0.46, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03429", "zmatrix": "Na\nLi 1 3.4\nO 2 2.0 1 54\nO 2 1.9 3 89 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [Li]F.[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[F].[F]", "cif_p1": "data_NaLiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLiO2F\n_chemical_formula_sum 'Na1 Li1 O2 F1'\n_cell_volume 59.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNaO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.00 0.00 0.00\nLi\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22499999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03430", "zmatrix": "Zn\nNi 1 3.0\nN 2 2.0 1 43\nN 2 2.0 1 43 3 175\nN 2 1.7 3 107 4 -106", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N][Zn]([N])([N])[N].[N].[N].[N].[N]\nNi (1b) [N][Ni]([N])([N])([N])([N])[N]\nN (1b) [Ni][N][Ni]\nN (2c) [N][Ni][N]([Ni][N])([Zn])[Zn]", "cif_p1": "data_ZnNiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnNiN3\n_chemical_formula_sum 'Zn1 Ni1 N3'\n_cell_volume 54.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.2 0.0 0.0 1.0\n Ni Ni1 1 0.54 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "N3NiZn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.20 0.00 0.00\nNi\n0.54 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.34600000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03431", "zmatrix": "K\nAu 1 4.4\nS 1 2.6 2 55\nO 1 2.6 3 90 2 46\nO 1 2.6 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Au]\nS (1b) [K]S[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[S].[S]", "cif_p1": "data_KAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 5.13\n_cell_length_c 5.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAuSO2\n_chemical_formula_sum 'K1 Au1 S1 O2'\n_cell_volume 134.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Au Au0 1 1.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuKO2S", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nK\n0.51 0.50 0.50\nAu\n1.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.468, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03432", "zmatrix": "La\nSb 1 3.9\nO 2 2.2 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.2 3 90 1 44", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])[O].[F].[F].[F].[F]\nF (1b) F[Sb].[Sb]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb](F)[O].[O].[O].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_LaSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSbO2F\n_chemical_formula_sum 'La1 Sb1 O2 F1'\n_cell_volume 88.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaO2Sb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.00 0.00 0.00\nSb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6360000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03433", "zmatrix": "Sn\nPb 1 3.5\nN 1 2.3 2 43\nN 1 2.3 2 43 3 174\nN 2 2.3 4 70 3 -71", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N][Sn]([N])([N])[N]\nPb (1b) [N][Pb]([N])([N])[N].[N].[N]\nN (1b) [Pb][N][Pb]([N])([N])[N].[N]\nN (2c) [N][Pb][N]([Pb][N])([Sn])[Sn]", "cif_p1": "data_SnPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPbN3\n_chemical_formula_sum 'Sn1 Pb1 N3'\n_cell_volume 86.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.23 0.0 0.0 1.0\n Pb Pb1 1 0.57 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.05 0.5 0.5 1.0\n", "composition": "N3PbSn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSn\n0.23 0.00 0.00\nPb\n0.57 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.05 0.50 0.50", "composition_energy": 1.4369999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03434", "zmatrix": "Cu\nSn 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sn]\nO (1b) [Cu]O[Cu]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) [Cu][N][Cu]", "cif_p1": "data_CuSnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSnN2O\n_chemical_formula_sum 'Cu1 Sn1 N2 O1'\n_cell_volume 56.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuN2OSn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCu\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.77, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03442", "zmatrix": "Ca\nAl 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 1 2.0 3 45 4 55", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nO (1b) [N][Ca]O[Ca].[N].[N].[N]\nCa (1b) [O][Ca][O]\nN (2c) [Al][N][Al].[O].[O]", "cif_p1": "data_CaAlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlN2O\n_chemical_formula_sum 'Ca1 Al1 N2 O1'\n_cell_volume 68.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.7 0.5 0.5 1.0\n Al Al0 1 0.2 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n N N3 1 0.2 0.5 0.0 1.0\n O O4 1 0.2 0.5 0.5 1.0\n", "composition": "AlCaN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.70 0.50 0.50\nAl\n0.20 0.00 0.00\nN\n0.20 0.00 0.50\nN\n0.20 0.50 0.00\nO\n0.20 0.50 0.50", "composition_energy": 0.9410000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03447", "zmatrix": "Cu\nSn 1 3.5\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nSn (1b) [O][Sn]([O])([O])[O].[O].[O]\nO (1b) [Sn]O[Sn]\nO (2c) [Sn]O[Sn]", "cif_p1": "data_CuSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSnO3\n_chemical_formula_sum 'Cu1 Sn1 O3'\n_cell_volume 67.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuO3Sn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCu\n0.00 0.00 0.00\nSn\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.752, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03452", "zmatrix": "Mg\nTl 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Mg].[Mg]\nN (1c) [Mg][N][Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg]F.[N].[N].[O].[F]", "cif_p1": "data_MgTlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTlNOF\n_chemical_formula_sum 'Mg1 Tl1 N1 O1 F1'\n_cell_volume 77.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgNOTl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nMg\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9700000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03462", "zmatrix": "Cs\nNi 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 90 1 -45\nO 3 2.1 4 45 1 55", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N][Ni]([O])([O])[N]\nN (1b) [Ni][N][Ni].[O].[O]\nO (1c) [Ni]O[Ni].[O].[O]\nO (1d) [Cs]O[Cs].[N].[N].[O].[O]\nCs (1d) [O][Cs].[O]", "cif_p1": "data_CsNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNiNO2\n_chemical_formula_sum 'Cs1 Ni1 N1 O2'\n_cell_volume 78.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.71 0.5 0.5 1.0\n Ni Ni0 1 0.21 0.0 0.0 1.0\n N N2 1 0.21 0.0 0.5 1.0\n O O3 1 0.21 0.5 0.0 1.0\n O O4 1 0.21 0.5 0.5 1.0\n", "composition": "CsNNiO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.71 0.50 0.50\nNi\n0.21 0.00 0.00\nN\n0.21 0.00 0.50\nO\n0.21 0.50 0.00\nO\n0.21 0.50 0.50", "composition_energy": 0.249, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03474", "zmatrix": "Cu\nHg 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Hg].[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg](F)(F)([O])([O])[O]", "cif_p1": "data_CuHgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuHgO2F\n_chemical_formula_sum 'Cu1 Hg1 O2 F1'\n_cell_volume 82.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFHgO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCu\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.56, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03479", "zmatrix": "Cr\nSi 1 3.0\nS 2 2.2 1 63\nO 2 2.0 1 47 3 -120\nO 2 2.3 3 64 4 93", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Si]S([Cr])([Cr])([Cr])([Cr])[Si].[O].[O]\nO (1c) [O][Si]O[Si][O].[Cr].[Cr]\nO (1d) [O][Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_CrSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSiSO2\n_chemical_formula_sum 'Cr1 Si1 S1 O2'\n_cell_volume 63.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.87 0.0 0.0 1.0\n Si Si1 1 0.61 0.5 0.5 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "CrO2SSi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCr\n0.87 0.00 0.00\nSi\n0.61 0.50 0.50\nS\n0.37 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.5443786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03485", "zmatrix": "As\nOs 1 3.2\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nOs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Os]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_AsOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsOsN3\n_chemical_formula_sum 'As1 Os1 N3'\n_cell_volume 52.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsN3Os", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nAs\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.5529999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03494", "zmatrix": "Y\nW 1 3.5\nO 2 2.0 1 54\nO 2 2.0 1 54 3 -121\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nW (1b) [O][W]([O])([O])([O])([O])[O]\nO (1b) [W]O[W]\nO (2c) [W]O[W]", "cif_p1": "data_YWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YWO3\n_chemical_formula_sum 'Y1 W1 O3'\n_cell_volume 65.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 1.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3WY", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nY\n1.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.319, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03503", "zmatrix": "B\nMo 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo]", "cif_p1": "data_BMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMoO3\n_chemical_formula_sum 'B1 Mo1 O3'\n_cell_volume 61.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BMoO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nB\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.416, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03517", "zmatrix": "Rb\nZr 1 4.1\nS 1 2.4 2 54\nO 1 2.4 2 54 3 121\nO 1 2.4 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Zr]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbZrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbZrSO2\n_chemical_formula_sum 'Rb1 Zr1 S1 O2'\n_cell_volume 107.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Zr Zr0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2RbSZr", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nRb\n0.50 0.50 0.50\nZr\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.503, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03520", "zmatrix": "Cu\nCu 1 3.3\nN 2 1.9 1 54\nO 2 1.9 1 54 3 121\nO 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nN (1b) [Cu][N][Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [N][Cu]([O])([O])([O])([O])[N]", "cif_p1": "data_Cu2NO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2NO2\n_chemical_formula_sum 'Cu2 N1 O2'\n_cell_volume 54.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "Cu2NO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCu\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.199, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03522", "zmatrix": "Ir\nIr 1 2.9\nO 2 2.0 1 44\nO 2 2.1 3 98 1 100\nF 4 2.2 2 68 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O][Ir][O].[F].[F].[F].[F]\nF (1b) [O][Ir]1[Ir][Ir]([Ir]1)([O])F.[Ir].[Ir]\nO (1c) [O][Ir]O[Ir][O].[Ir].[Ir]\nIr (1d) [O][Ir](F)(F)([O])([O])[O]\nO (1d) [O][Ir](O[Ir](F)F)[O]", "cif_p1": "data_Ir2O2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir2O2F\n_chemical_formula_sum 'Ir2 O2 F1'\n_cell_volume 64.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.27 0.0 0.0 1.0\n Ir Ir1 1 0.44 0.5 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.76 0.0 0.5 1.0\n", "composition": "FIr2O2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.27 0.00 0.00\nIr\n0.44 0.50 0.50\nO\n0.36 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.76 0.00 0.50", "composition_energy": 0.316, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03524", "zmatrix": "Rb\nAl 1 4.1\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbAlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAlNOF\n_chemical_formula_sum 'Rb1 Al1 N1 O1 F1'\n_cell_volume 108.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFNORb", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nRb\n0.50 0.50 0.50\nAl\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7240000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03526", "zmatrix": "Co\nAu 1 3.0\nN 1 2.0 2 46\nN 1 2.0 2 46 3 155\nO 2 1.9 3 109 4 -108", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N][Co]([N])([N])[N]\nO (1b) [Au]O[Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([O])([O])([N])([N])[N]\nN (2c) [O][Au][N]([Au][O])([Co])[Co]", "cif_p1": "data_CoAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAuN2O\n_chemical_formula_sum 'Co1 Au1 N2 O1'\n_cell_volume 65.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.2 0.0 0.0 1.0\n Au Au1 1 0.39 0.5 0.5 1.0\n N N2 1 0.22 0.0 0.5 1.0\n N N3 1 0.22 0.5 0.0 1.0\n O O4 1 0.87 0.5 0.5 1.0\n", "composition": "AuCoN2O", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCo\n0.20 0.00 0.00\nAu\n0.39 0.50 0.50\nN\n0.22 0.00 0.50\nN\n0.22 0.50 0.00\nO\n0.87 0.50 0.50", "composition_energy": 0.251, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03527", "zmatrix": "Sr\nHf 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hf]\nF (1b) F[Sr].[Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [O][Sr]F.[O].[O].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrHfO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHfO2F\n_chemical_formula_sum 'Sr1 Hf1 O2 F1'\n_cell_volume 95.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Hf Hf0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfO2Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.51 0.50 0.50\nHf\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.477, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03528", "zmatrix": "Ag\nPb 1 3.8\nN 2 2.2 1 54\nO 2 2.2 1 54 3 121\nO 2 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ag]\nN (1b) [Pb][N][Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [N][Pb]([O])([O])[O].[N].[O]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_AgPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgPbNO2\n_chemical_formula_sum 'Ag1 Pb1 N1 O2'\n_cell_volume 84.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgNO2Pb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nAg\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8880000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03529", "zmatrix": "Cs\nMn 1 4.3\nS 1 2.5 2 54\nO 1 2.5 3 90 2 -45\nO 1 2.5 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Mn]\nS (1b) [Cs]S[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[S].[S]", "cif_p1": "data_CsMnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.93\n_cell_length_b 4.93\n_cell_length_c 4.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMnSO2\n_chemical_formula_sum 'Cs1 Mn1 S1 O2'\n_cell_volume 119.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsMnO2S", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCs\n0.51 0.50 0.50\nMn\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.452, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03531", "zmatrix": "Cs\nAg 1 4.4\nS 1 2.5 2 54\nO 1 2.5 3 90 2 -44\nO 1 2.5 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Ag]\nS (1b) [Cs]S[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[S].[S]", "cif_p1": "data_CsAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.06\n_cell_length_b 5.06\n_cell_length_c 5.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAgSO2\n_chemical_formula_sum 'Cs1 Ag1 S1 O2'\n_cell_volume 129.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AgCsO2S", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nCs\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.475, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03534", "zmatrix": "Os\nPb 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 122\nN 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pb]\nOs (1b) [N][Os]([N])([N])([N])([N])[N]\nN (1b) [Os][N][Os]\nN (2c) [Os][N][Os].[Pb].[Pb]", "cif_p1": "data_OsPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPbN3\n_chemical_formula_sum 'Os1 Pb1 N3'\n_cell_volume 64.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.02 0.0 0.0 1.0\n N N2 1 0.51 0.0 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "N3OsPb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nOs\n0.51 0.50 0.50\nPb\n0.02 0.00 0.00\nN\n0.51 0.00 0.50\nN\n0.51 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.907, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03535", "zmatrix": "Zr\nSb 1 3.3\nS 2 3.2 1 73\nO 2 2.3 1 44 3 -120\nO 2 2.1 3 45 4 97", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O][Zr]([S])([S])[O]\nS (1b) [Zr]S[Zr].[O].[O]\nO (1c) [O][Sb]O[Sb][O].[Zr].[Zr]\nSb (1d) [O][Sb]([O])[O].[O]\nO (1d) [Sb]O[Sb].[S].[S]", "cif_p1": "data_ZrSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSbSO2\n_chemical_formula_sum 'Zr1 Sb1 S1 O2'\n_cell_volume 91.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.84 0.0 0.0 1.0\n Sb Sb1 1 0.63 0.5 0.5 1.0\n S S2 1 0.14 0.0 0.5 1.0\n O O3 1 0.73 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "O2SSbZr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nZr\n0.84 0.00 0.00\nSb\n0.63 0.50 0.50\nS\n0.14 0.00 0.50\nO\n0.73 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 0.9120000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03542", "zmatrix": "Rb\nAs 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_RbAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAsN3\n_chemical_formula_sum 'Rb1 As1 N3'\n_cell_volume 67.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsN3Rb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.556, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03546", "zmatrix": "Ti\nGe 1 3.2\nO 1 2.0 2 46\nO 1 2.0 2 46 3 153\nO 1 2.2 3 79 4 79", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [O][Ge]([O])([O])[O].[O].[O].[O].[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (1b) [Ti]O[Ti]\nO (2c) [O][Ti@]12O[Ti@]([Ge]1)([Ge]2)[O]", "cif_p1": "data_TiGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGeO3\n_chemical_formula_sum 'Ti1 Ge1 O3'\n_cell_volume 60.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.62 0.5 0.5 1.0\n Ge Ge0 1 0.24 0.0 0.0 1.0\n O O2 1 0.53 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "GeO3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.62 0.50 0.50\nGe\n0.24 0.00 0.00\nO\n0.53 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.5760000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03561", "zmatrix": "V\nSi 1 3.1\nO 2 1.8 1 55\nO 2 1.8 3 90 1 -45\nO 2 1.8 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nSi (1a) [O][Si]([O])([O])([O])([O])[O]\nV (1b) [O][V]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Si]O[Si]", "cif_p1": "data_VSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSiO3\n_chemical_formula_sum 'V1 Si1 O3'\n_cell_volume 45.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3SiV", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nV\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.33137864077669904, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03562", "zmatrix": "Ga\nRh 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 54 3 121\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ga]\nN (1b) [Rh][N][Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_GaRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaRhNO2\n_chemical_formula_sum 'Ga1 Rh1 N1 O2'\n_cell_volume 61.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaNO2Rh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.657, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03574", "zmatrix": "Sc\nMn 1 3.4\nS 1 2.7 2 76\nO 1 2.2 2 45 3 -116\nO 1 1.9 3 53 4 100", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O][Mn]([S])([S])[O]\nS (1b) [O][Sc]S([Sc][O])([Mn])[Mn]\nO (1c) [O][Sc]O[Sc][O].[Mn].[Mn]\nSc (1d) [O][Sc](=O)([O])[O]\nO (1d) [Sc]O[Sc]([S])[S]", "cif_p1": "data_ScMnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScMnSO2\n_chemical_formula_sum 'Sc1 Mn1 S1 O2'\n_cell_volume 78.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.6 0.5 0.5 1.0\n Mn Mn0 1 0.94 0.0 0.0 1.0\n S S2 1 0.23 0.0 0.5 1.0\n O O3 1 0.71 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "MnO2SSc", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSc\n0.60 0.50 0.50\nMn\n0.94 0.00 0.00\nS\n0.23 0.00 0.50\nO\n0.71 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.42600000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03575", "zmatrix": "Co\nBi 1 3.4\nS 1 2.4 2 57\nO 2 2.3 1 45 3 -150\nO 2 2.2 3 53 4 84", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [S][Co][S].[O].[O]\nS (1b) [O][Bi]S([Bi][O])([Co])[Co]\nO (1c) [O][Bi]O[Bi][O].[Co].[Co]\nO (1d) [Bi]O[Bi]([O])[O].[S].[S]\nBi (1d) [O][Bi]([O])[O].[O].[S].[S]", "cif_p1": "data_CoBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoBiSO2\n_chemical_formula_sum 'Co1 Bi1 S1 O2'\n_cell_volume 95.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.32 0.0 0.0 1.0\n Bi Bi1 1 0.53 0.5 0.5 1.0\n S S2 1 0.15 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "BiCoO2S", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCo\n0.32 0.00 0.00\nBi\n0.53 0.50 0.50\nS\n0.15 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.9260000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03578", "zmatrix": "Cd\nIr 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cd]\nO (1c) [Ir]O[Ir]\nIr (1d) [N][Ir]([O])([O])([N])([N])[N]\nN (2e) [Ir][N][Ir]", "cif_p1": "data_CdIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdIrN2O\n_chemical_formula_sum 'Cd1 Ir1 N2 O1'\n_cell_volume 60.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdIrN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCd\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.499, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03581", "zmatrix": "Mn\nPt 1 3.2\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pt]\nN (1b) [Mn][N][Mn]\nMn (1b) [N][Mn]([N])([N])([N])([N])[N]\nN (2c) [Mn][N][Mn]", "cif_p1": "data_MnPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnPtN3\n_chemical_formula_sum 'Mn1 Pt1 N3'\n_cell_volume 51.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MnN3Pt", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMn\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30000000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03582", "zmatrix": "Mg\nNb 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Nb].[Nb]\nN (1c) [Nb][N][Nb]\nNb (1d) [N][Nb](F)(F)([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_MgNbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNbNOF\n_chemical_formula_sum 'Mg1 Nb1 N1 O1 F1'\n_cell_volume 71.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgNNbO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMg\n0.00 0.00 0.00\nNb\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.349, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03585", "zmatrix": "Mg\nBi 1 3.9\nO 2 2.3 1 55\nO 2 2.3 3 90 1 -45\nF 2 2.3 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Bi].[Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[O].[F].[F]", "cif_p1": "data_MgBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgBiO2F\n_chemical_formula_sum 'Mg1 Bi1 O2 F1'\n_cell_volume 94.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFMgO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nMg\n0.00 0.00 0.00\nBi\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7990000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03586", "zmatrix": "Li\nPt 1 3.2\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) [Li]F.[Li]\nN (1c) [Li][N][Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[F].[F]", "cif_p1": "data_LiPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPtNOF\n_chemical_formula_sum 'Li1 Pt1 N1 O1 F1'\n_cell_volume 52.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNOPt", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03587", "zmatrix": "Zr\nAg 1 3.7\nN 1 2.2 2 42\nN 1 2.2 2 42 3 159\nN 2 2.1 3 54 4 59", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])[N]\nN (1b) [Ag][N][Ag]([N])([N])([N])[N]\nAg (1b) [N][Ag]([N])([N])([N])([N])[N]\nN (2c) [Ag]1[N@@]2[Zr]3[N@]41[Zr]2[N@]3[Ag]4", "cif_p1": "data_ZrAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAgN3\n_chemical_formula_sum 'Zr1 Ag1 N3'\n_cell_volume 66.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.07 0.0 0.0 1.0\n Ag Ag1 1 0.64 0.5 0.5 1.0\n N N2 1 0.28 0.0 0.5 1.0\n N N3 1 0.28 0.5 0.0 1.0\n N N4 1 0.13 0.5 0.5 1.0\n", "composition": "AgN3Zr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.07 0.00 0.00\nAg\n0.64 0.50 0.50\nN\n0.28 0.00 0.50\nN\n0.28 0.50 0.00\nN\n0.13 0.50 0.50", "composition_energy": 0.31200000000000006, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03594", "zmatrix": "Ir\nPd 1 3.4\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 3 90 4 -90", "atoms_params": {}, "local_env": "Pm-3m\nIr (1a) [O][Ir]([O])([O])([O])([O])[O]\nPd (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nO (3d) [Ir]O[Ir]", "cif_p1": "data_IrPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPdO3\n_chemical_formula_sum 'Ir1 Pd1 O3'\n_cell_volume 60.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "IrO3Pd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIr\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.301, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03596", "zmatrix": "Re\nSb 1 3.1\nN 2 2.1 1 43\nN 2 2.1 1 43 3 171\nO 2 2.1 4 75 3 -76", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [N][Re]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Sb]([N])[N].O=[Sb].[N]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nN (2c) [O][Sb][N]([Sb][O])([Re])[Re]", "cif_p1": "data_ReSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReSbN2O\n_chemical_formula_sum 'Re1 Sb1 N2 O1'\n_cell_volume 65.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.21 0.0 0.0 1.0\n Sb Sb1 1 0.53 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OReSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.21 0.00 0.00\nSb\n0.53 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7130000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03597", "zmatrix": "Cu\nGe 1 3.0\nO 1 2.0 2 46\nO 1 2.0 2 46 3 153\nO 1 2.0 4 81 3 -81", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [O][Ge]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Cu]O[Cu]([O])([O])([O])[O]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) [O][Cu]O[Cu][O].[Ge].[Ge]", "cif_p1": "data_CuGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuGeO3\n_chemical_formula_sum 'Cu1 Ge1 O3'\n_cell_volume 57.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.57 0.5 0.5 1.0\n Ge Ge0 1 0.23 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "CuGeO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.57 0.50 0.50\nGe\n0.23 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.5640000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03599", "zmatrix": "Y\nMg 1 3.8\nN 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nN (1b) [Y][N][Y]\nO (1c) [Y]O[Y]\nY (1d) [N][Y]([O])([O])([O])([O])[N]\nO (1d) [Y]O[Y]", "cif_p1": "data_YMgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMgNO2\n_chemical_formula_sum 'Y1 Mg1 N1 O2'\n_cell_volume 80.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgNO2Y", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.51 0.50 0.50\nMg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.372, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03601", "zmatrix": "Na\nOs 1 3.3\nS 2 2.3 1 65\nO 2 2.1 1 50 3 -114\nO 2 2.4 3 68 4 92", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Os](S([Os]([Na])[O])([Na])[Na])[Na]\nO (1c) [O][Os]O[Os]([Na])([Na])[O]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_NaOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaOsSO2\n_chemical_formula_sum 'Na1 Os1 S1 O2'\n_cell_volume 75.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.94 0.0 0.0 1.0\n Os Os1 1 0.59 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "NaO2OsS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.94 0.00 0.00\nOs\n0.59 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.461, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03611", "zmatrix": "Rb\nLa 1 4.1\nN 2 2.3 1 54\nN 2 2.3 1 54 3 121\nO 2 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [La]O[La]\nLa (1b) [N][La]([O])([O])([N])([N])[N]\nN (2c) [La][N][La]", "cif_p1": "data_RbLaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbLaN2O\n_chemical_formula_sum 'Rb1 La1 N2 O1'\n_cell_volume 102.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n La La1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LaN2ORb", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nRb\n0.00 0.00 0.00\nLa\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.255, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03637", "zmatrix": "Ti\nPd 1 2.9\nN 2 2.0 1 45\nN 2 2.0 1 45 3 168\nO 1 1.8 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])[N]\nTi (1b) [N][Ti]([O])([O])([N])([N])[N]\nO (1b) [Ti]O[Ti]\nN (2c) [O][Ti][N]([Ti][O])([Pd])[Pd]", "cif_p1": "data_TiPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPdN2O\n_chemical_formula_sum 'Ti1 Pd1 N2 O1'\n_cell_volume 65.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.4 0.5 0.5 1.0\n Pd Pd0 1 0.29 0.0 0.0 1.0\n N N2 1 0.31 0.0 0.5 1.0\n N N3 1 0.31 0.5 0.0 1.0\n O O4 1 0.85 0.5 0.5 1.0\n", "composition": "N2OPdTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.40 0.50 0.50\nPd\n0.29 0.00 0.00\nN\n0.31 0.00 0.50\nN\n0.31 0.50 0.00\nO\n0.85 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03639", "zmatrix": "Ca\nHg 1 4.3\nS 1 2.5 2 55\nO 1 2.5 2 55 3 120\nO 1 2.5 2 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Hg]\nS (1c) [Ca]S[Ca]\nCa (1d) [O][Ca][O].[O].[O].[S].[S]\nO (2e) [Ca]O[Ca]", "cif_p1": "data_CaHgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaHgSO2\n_chemical_formula_sum 'Ca1 Hg1 S1 O2'\n_cell_volume 126.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaHgO2S", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nCa\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.0170000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03642", "zmatrix": "Ag\nBi 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 122\nO 2 2.2 4 88 3 -88", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ag]\nO (1b) [Bi]O[Bi]\nBi (1b) [N][Bi]([O])[N].[N].[N].[O]\nN (2c) [Bi][N][Bi].[Ag].[Ag]", "cif_p1": "data_AgBiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBiN2O\n_chemical_formula_sum 'Ag1 Bi1 N2 O1'\n_cell_volume 82.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AgBiN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nAg\n0.00 0.00 0.00\nBi\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.752, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03643", "zmatrix": "Ca\nRh 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[Rh].[Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [O][Rh](F)(F)([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_CaRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaRhO2F\n_chemical_formula_sum 'Ca1 Rh1 O2 F1'\n_cell_volume 69.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFO2Rh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.00 0.00 0.00\nRh\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.46099999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03648", "zmatrix": "Zn\nIn 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Zn]\nO (1b) [In]O[In]\nIn (1b) [N][In]([O])[N].[N].[N].[O]\nN (2c) [In][N][In]", "cif_p1": "data_ZnInN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnInN2O\n_chemical_formula_sum 'Zn1 In1 N2 O1'\n_cell_volume 78.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "InN2OZn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZn\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.921, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03650", "zmatrix": "Ta\nOs 1 3.0\nN 2 2.0 1 47\nO 2 2.0 1 45 3 157\nO 2 2.0 3 93 4 -98", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]([O])([O])[N]\nN (1b) [Ta][N]([Os])([Os])[Ta]\nO (1c) [O][Os]O[Os][O].[Ta].[Ta]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]([O])[O]", "cif_p1": "data_TaOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaOsNO2\n_chemical_formula_sum 'Ta1 Os1 N1 O2'\n_cell_volume 65.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.18 0.0 0.0 1.0\n Os Os1 1 0.42 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "NO2OsTa", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.18 0.00 0.00\nOs\n0.42 0.50 0.50\nN\n0.40 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.307, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03652", "zmatrix": "Ba\nCa 1 3.9\nN 1 2.3 2 54\nN 1 2.3 2 54 3 122\nN 1 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ca]\nN (1b) [Ba][N][Ba]\nBa (1b) [N][Ba][N].[N].[N].[N].[N]\nN (2c) [Ba]1[N][Ba][Ca]1.[Ca]", "cif_p1": "data_BaCaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCaN3\n_chemical_formula_sum 'Ba1 Ca1 N3'\n_cell_volume 93.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Ca Ca0 1 0.01 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaCaN3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.50 0.50 0.50\nCa\n0.01 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8089999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03653", "zmatrix": "Ca\nB 1 4.0\nO 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nF 1 2.3 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[O].[O].[F].[F]", "cif_p1": "data_CaBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBO2F\n_chemical_formula_sum 'Ca1 B1 O2 F1'\n_cell_volume 95.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BCaFO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCa\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5880000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03657", "zmatrix": "Si\nGe 1 3.3\nO 1 2.0 2 48\nO 1 1.7 3 99 2 128\nF 1 2.0 2 50 4 -67", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Si].[Si].[Ge].[Ge]\nO (1c) [O][Si]O[Si][O].[Ge].[Ge]\nSi (1d) [O][Si](F)(F)([O])([O])[O]\nO (1d) [Si]O[Si]", "cif_p1": "data_SiGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiGeO2F\n_chemical_formula_sum 'Si1 Ge1 O2 F1'\n_cell_volume 58.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.53 0.5 0.5 1.0\n Ge Ge0 1 0.06 0.0 0.0 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "FGeO2Si", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSi\n0.53 0.50 0.50\nGe\n0.06 0.00 0.00\nO\n0.46 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.6843786407766992, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03658", "zmatrix": "Te\nPt 1 3.1\nN 2 2.1 1 43\nN 2 2.1 1 43 3 175\nO 1 1.9 3 108 4 -107", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N]\nO (1b) [N][Te][N].O=[Te].[N].[N]\nTe (1b) [N][Te][O].[N].[N].[N].[O]\nN (2c) [O][Te][N]([Te][O])([Pt])[Pt]", "cif_p1": "data_TePtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePtN2O\n_chemical_formula_sum 'Te1 Pt1 N2 O1'\n_cell_volume 69.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.52 0.5 0.5 1.0\n Pt Pt0 1 0.23 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "N2OPtTe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTe\n0.52 0.50 0.50\nPt\n0.23 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.6760000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03664", "zmatrix": "Ir\nW 1 3.1\nO 1 2.1 2 44\nO 1 2.1 2 44 3 166\nO 1 2.0 4 77 3 -77", "atoms_params": {}, "local_env": "P4mm\nW (1a) [O][W]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Ir]O[Ir]([O])([O])([O])[O]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) [O][Ir]O[Ir][O].[W].[W]", "cif_p1": "data_IrWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrWO3\n_chemical_formula_sum 'Ir1 W1 O3'\n_cell_volume 65.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.55 0.5 0.5 1.0\n W W0 1 0.22 0.0 0.0 1.0\n O O2 1 0.44 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "IrO3W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.55 0.50 0.50\nW\n0.22 0.00 0.00\nO\n0.44 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.32, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03665", "zmatrix": "Sr\nRu 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]\nO (2c) [Ru]O[Ru]", "cif_p1": "data_SrRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrRuO3\n_chemical_formula_sum 'Sr1 Ru1 O3'\n_cell_volume 64.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RuSr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.471, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03671", "zmatrix": "Y\nSc 1 3.7\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nSc (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sc]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_YScN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YScN3\n_chemical_formula_sum 'Y1 Sc1 N3'\n_cell_volume 78.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Sc Sc0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3ScY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.50 0.50 0.50\nSc\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29800000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03672", "zmatrix": "Al\nB 1 2.7\nO 2 1.8 1 44\nO 2 1.8 1 44 3 160\nO 2 2.0 3 77 4 77", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [O][Al]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [B]=O\nB (1b) [O][B]([O])([O])[O].[O]\nO (2c) [B]O[B].[O].[O].[Al].[Al]", "cif_p1": "data_AlBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBO3\n_chemical_formula_sum 'Al1 B1 O3'\n_cell_volume 40.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.24 0.0 0.0 1.0\n B B1 1 0.61 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AlBO3", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nAl\n0.24 0.00 0.00\nB\n0.61 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.8650000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03673", "zmatrix": "Cr\nSn 1 3.1\nN 2 2.1 1 44\nO 2 2.1 1 43 3 175\nO 2 2.1 4 76 3 -78", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N][Cr]([O])([O])[N]\nN (1b) [O][Sn][N]([Sn][O])([Cr])[Cr]\nO (1c) [O][Sn]O[Sn][O].[Cr].[Cr]\nSn (1d) [N][Sn]([O])([O])[N].[O].[O]\nO (1d) [N][Sn]([O])([O])[N].[O][Sn]", "cif_p1": "data_CrSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSnNO2\n_chemical_formula_sum 'Cr1 Sn1 N1 O2'\n_cell_volume 69.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.29 0.0 0.0 1.0\n Sn Sn1 1 0.56 0.5 0.5 1.0\n N N2 1 0.45 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "CrNO2Sn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCr\n0.29 0.00 0.00\nSn\n0.56 0.50 0.50\nN\n0.45 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.7710000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03676", "zmatrix": "Na\nZr 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 121\nN 2 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Na]\nZr (1b) [N][Zr]([N])([N])([N])([N])[N]\nN (1b) [Zr][N][Zr]\nN (2c) [Zr][N][Zr]", "cif_p1": "data_NaZrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaZrN3\n_chemical_formula_sum 'Na1 Zr1 N3'\n_cell_volume 81.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NaZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.00 0.00 0.00\nZr\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30600000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03680", "zmatrix": "Cd\nPt 1 3.7\nO 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nF 1 2.2 2 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1c) F[Cd].[Cd]\nCd (1d) [O][Cd](F)(F)([O])([O])[O]\nO (2e) [Cd]O[Cd]", "cif_p1": "data_CdPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdPtO2F\n_chemical_formula_sum 'Cd1 Pt1 O2 F1'\n_cell_volume 81.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFO2Pt", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.478, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03691", "zmatrix": "Mo\nRu 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Ru].[Ru]\nN (1c) [Ru][N][Ru]\nRu (1d) [N][Ru](F)(F)([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_MoRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoRuNOF\n_chemical_formula_sum 'Mo1 Ru1 N1 O1 F1'\n_cell_volume 65.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNORu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMo\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.291, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03695", "zmatrix": "Fe\nAu 1 3.0\nN 1 2.0 2 44\nN 1 2.0 2 44 3 166\nN 1 1.6 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N][Au]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Fe][N][Fe]\nFe (1b) [N][Fe]([N])([N])([N])([N])[N]\nN (2c) [N][Fe][N]([Fe][N])([Au])[Au]", "cif_p1": "data_FeAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAuN3\n_chemical_formula_sum 'Fe1 Au1 N3'\n_cell_volume 58.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.53 0.5 0.5 1.0\n Au Au0 1 0.18 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n N N4 1 0.95 0.5 0.5 1.0\n", "composition": "AuFeN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.53 0.50 0.50\nAu\n0.18 0.00 0.00\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nN\n0.95 0.50 0.50", "composition_energy": 0.259, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03698", "zmatrix": "La\nPb 1 3.6\nN 2 2.2 1 46\nN 2 2.2 1 46 3 147\nO 2 2.2 4 79 3 -79", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([O])([O])([O])([O])([N])([N])[N].[N].[N].[N].[N]\nO (1b) [N][Pb]([N])([N])[N].[O][Pb]\nPb (1b) [N][Pb]([O])([N])[N].[N].[O]\nN (2c) [La][N]12[Pb]O[La]2O[Pb]1", "cif_p1": "data_LaPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPbN2O\n_chemical_formula_sum 'La1 Pb1 N2 O1'\n_cell_volume 83.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.09 0.0 0.0 1.0\n Pb Pb1 1 0.52 0.5 0.5 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LaN2OPb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.09 0.00 0.00\nPb\n0.52 0.50 0.50\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8780000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03704", "zmatrix": "In\nIr 1 3.3\nN 2 2.1 1 44\nN 2 2.1 1 44 3 161\nN 2 1.8 3 105 4 -105", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N][In]([N])[N].[N].[N].[N].[N].[N]\nN (1b) [Ir][N][Ir]\nIr (1b) [N][Ir]([N])([N])([N])([N])[N]\nN (2c) [N][Ir][N]([Ir][N])([In])[In]", "cif_p1": "data_InIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InIrN3\n_chemical_formula_sum 'In1 Ir1 N3'\n_cell_volume 65.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.1 0.0 0.0 1.0\n Ir Ir1 1 0.52 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.97 0.5 0.5 1.0\n", "composition": "InIrN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIn\n0.10 0.00 0.00\nIr\n0.52 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.97 0.50 0.50", "composition_energy": 0.8789999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03708", "zmatrix": "K\nIn 1 4.7\nS 1 2.7 2 54\nO 1 2.7 2 54 3 121\nO 1 2.7 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[In]\nS (1b) [K]S[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[S].[S]", "cif_p1": "data_KInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.36\n_cell_length_b 5.36\n_cell_length_c 5.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KInSO2\n_chemical_formula_sum 'K1 In1 S1 O2'\n_cell_volume 154.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InKO2S", "crystal_llm_rep": "5.4 5.4 5.4\n90 90 90\nK\n0.51 0.50 0.50\nIn\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.028, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03715", "zmatrix": "Hg\nOs 1 3.5\nN 1 2.0 2 55\nN 1 2.0 3 90 2 -45\nN 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nOs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Os]\nHg (1b) [N][Hg]([N])([N])([N])([N])[N]\nN (3c) [Hg][N][Hg]", "cif_p1": "data_HgOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgOsN3\n_chemical_formula_sum 'Hg1 Os1 N3'\n_cell_volume 67.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3Os", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHg\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.629, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03720", "zmatrix": "Cs\nY 1 4.1\nN 2 2.4 1 55\nN 2 2.4 3 90 1 -45\nN 2 2.4 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nCs (1a) [N][Cs].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_CsYN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsYN3\n_chemical_formula_sum 'Cs1 Y1 N3'\n_cell_volume 106.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Y Y1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CsN3Y", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCs\n0.00 0.00 0.00\nY\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.324, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03726", "zmatrix": "K\nNi 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNiO2F\n_chemical_formula_sum 'K1 Ni1 O2 F1'\n_cell_volume 99.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKNiO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nNi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21999999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03729", "zmatrix": "Ba\nZn 1 3.6\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1c) [Zn]O[Zn]\nZn (1d) [N][Zn]([O])([O])([N])([N])[N]\nN (2e) [Zn][N][Zn]", "cif_p1": "data_BaZnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaZnN2O\n_chemical_formula_sum 'Ba1 Zn1 N2 O1'\n_cell_volume 73.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaN2OZn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6859999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03736", "zmatrix": "Zr\nCu 1 3.1\nN 2 1.9 1 47\nO 2 1.9 1 47 3 -145\nO 2 1.9 3 97 4 97", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N][Zr]([O])([O])([O])([O])[N].[O].[O]\nN (1b) [Zr][N]12[Cu]O[Zr]2O[Cu]1\nO (1c) [Zr]O[Cu]O[Cu]O[Zr]\nO (1d) [Cu]O[Cu]\nCu (1d) [N][Cu]([O])([O])([O])([O])[N]", "cif_p1": "data_ZrCuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCuNO2\n_chemical_formula_sum 'Zr1 Cu1 N1 O2'\n_cell_volume 55.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.87 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n N N2 1 0.56 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CuNO2Zr", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZr\n0.87 0.00 0.00\nCu\n0.50 0.50 0.50\nN\n0.56 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03745", "zmatrix": "Nb\nRu 1 3.4\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Nb]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]\nO (2c) [Ru]O[Ru]", "cif_p1": "data_NbRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbRuO3\n_chemical_formula_sum 'Nb1 Ru1 O3'\n_cell_volume 60.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NbO3Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNb\n0.00 0.00 0.00\nRu\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.295, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03752", "zmatrix": "Na\nV 1 3.7\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[V]\nNa (1b) [N][Na].[N].[N].[N].[N].[N]\nN (3c) [Na][N][Na]", "cif_p1": "data_NaVN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaVN3\n_chemical_formula_sum 'Na1 V1 N3'\n_cell_volume 76.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.5 0.5 0.5 1.0\n V V0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NaV", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.253, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03753", "zmatrix": "Ag\nAu 1 3.8\nS 1 2.3 2 45\nO 2 2.2 1 52 3 169\nO 2 2.3 3 54 4 86", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [S][Ag][S].[O].[O].[O].[O]\nS (1b) [O][Au]S([Au][O])([Ag])[Ag]\nO (1c) [Au]O[Au].[Ag].[Ag]\nO (1d) [Au]O[Au]([S])[S]\nAu (1d) [O][Au]([S])([S])([O])([O])[O]", "cif_p1": "data_AgAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgAuSO2\n_chemical_formula_sum 'Ag1 Au1 S1 O2'\n_cell_volume 86.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.07 0.0 0.0 1.0\n Au Au1 1 0.57 0.5 0.5 1.0\n S S2 1 0.2 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "AgAuO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nAg\n0.07 0.00 0.00\nAu\n0.57 0.50 0.50\nS\n0.20 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.46900000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03758", "zmatrix": "Al\nPd 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Pd].[Pd]\nN (1c) [Pd][N][Pd]\nPd (1d) [N][Pd](F)(F)([O])([O])[N]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_AlPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlPdNOF\n_chemical_formula_sum 'Al1 Pd1 N1 O1 F1'\n_cell_volume 67.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFNOPd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAl\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7320000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03762", "zmatrix": "Y\nGa 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 1 54 4 120", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) F[Ga].[Ga]\nN (1c) [Ga][N][Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [N][Ga]([O])[N].[O].[F].[F]", "cif_p1": "data_YGaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGaNOF\n_chemical_formula_sum 'Y1 Ga1 N1 O1 F1'\n_cell_volume 62.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaNOY", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nY\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6660000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03763", "zmatrix": "Zr\nTi 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O][Zr]([O])([O])([O])([O])[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ti].[Ti]\nO (1c) [Ti]O[Ti]\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_ZrTiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTiO2F\n_chemical_formula_sum 'Zr1 Ti1 O2 F1'\n_cell_volume 61.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2TiZr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZr\n0.00 0.00 0.00\nTi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.256, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03770", "zmatrix": "Cs\nHg 1 3.8\nO 2 2.2 1 54\nO 2 2.2 1 54 3 121\nO 2 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Hg]O[Hg]\nHg (1b) [O][Hg]([O])([O])([O])([O])[O]\nO (2c) [Hg]O[Hg]", "cif_p1": "data_CsHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHgO3\n_chemical_formula_sum 'Cs1 Hg1 O3'\n_cell_volume 84.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsHgO3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6100000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03771", "zmatrix": "Zr\nMn 1 3.1\nN 2 1.9 1 45\nN 2 1.9 1 45 3 151\nN 2 1.7 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])([N])([N])[N].[N].[N]\nN (1b) [Mn][N][Mn]\nMn (1b) [N][Mn]([N])([N])([N])([N])[N]\nN (2c) [Mn]1[N@@]2[Zr]3[N@]41[Zr]2[N@]3[Mn]4", "cif_p1": "data_ZrMnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrMnN3\n_chemical_formula_sum 'Zr1 Mn1 N3'\n_cell_volume 53.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.1 0.0 0.0 1.0\n Mn Mn1 1 0.53 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "MnN3Zr", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZr\n0.10 0.00 0.00\nMn\n0.53 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.28900000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03781", "zmatrix": "Cu\nBi 1 3.2\nN 1 2.0 2 47\nO 1 2.0 2 48 3 143\nO 1 2.0 3 81 4 83", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N][Bi]([O])[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Cu][N]([Cu][O])([Bi])[Bi]\nO (1c) [O][Cu@]12O[Cu@]([Bi]1)([Bi]2)[O]\nO (1d) [Cu]O[Cu]([N])[N]\nCu (1d) [N][Cu]([O])([O])([O])([O])[N]", "cif_p1": "data_CuBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBiNO2\n_chemical_formula_sum 'Cu1 Bi1 N1 O2'\n_cell_volume 60.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.53 0.5 0.5 1.0\n Bi Bi0 1 0.11 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "BiCuNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.53 0.50 0.50\nBi\n0.11 0.00 0.00\nN\n0.45 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.7120000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03794", "zmatrix": "Mn\nGa 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_MnGaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnGaNOF\n_chemical_formula_sum 'Mn1 Ga1 N1 O1 F1'\n_cell_volume 60.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaMnNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.50 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.607, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03800", "zmatrix": "Ti\nFe 1 2.8\nN 2 1.9 1 47\nO 2 1.9 1 46 3 152\nO 2 1.8 3 94 4 -97", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [Ti][N]([Fe])([Fe])[Ti]\nO (1c) [O][Fe@]12O[Fe@]([Ti]1)([Ti]2)[O]\nO (1d) [Fe]O[Fe]([O])[O]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]", "cif_p1": "data_TiFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiFeNO2\n_chemical_formula_sum 'Ti1 Fe1 N1 O2'\n_cell_volume 52.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.22 0.0 0.0 1.0\n Fe Fe1 1 0.51 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "FeNO2Ti", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nTi\n0.22 0.00 0.00\nFe\n0.51 0.50 0.50\nN\n0.48 0.00 0.50\nO\n0.45 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.219, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03801", "zmatrix": "Sb\nW 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sb]\nW (1b) [N][W]([N])([N])([N])([N])[N]\nN (3c) [W][N][W]", "cif_p1": "data_SbWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbWN3\n_chemical_formula_sum 'Sb1 W1 N3'\n_cell_volume 65.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3SbW", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7229999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03811", "zmatrix": "Sr\nW 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [N][Sr][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[W].[W]\nN (1c) [W][N][W]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_SrWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrWNOF\n_chemical_formula_sum 'Sr1 W1 N1 O1 F1'\n_cell_volume 72.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSrW", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSr\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.481, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03812", "zmatrix": "Ba\nCd 1 4.6\nS 1 2.6 2 54\nO 1 2.6 3 90 2 -44\nO 1 2.6 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Cd]\nS (1b) [Ba]S[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[S].[S]", "cif_p1": "data_BaCdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.27\n_cell_length_b 5.27\n_cell_length_c 5.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCdSO2\n_chemical_formula_sum 'Ba1 Cd1 S1 O2'\n_cell_volume 146.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BaCdO2S", "crystal_llm_rep": "5.3 5.3 5.3\n90 90 90\nBa\n0.51 0.50 0.50\nCd\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.986, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03813", "zmatrix": "Sc\nSc 1 3.8\nS 2 2.4 1 40\nO 2 2.2 1 54 3 148\nO 2 2.4 3 66 1 63", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [S][Sc][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Sc]S([Sc][O])([Sc])[Sc]\nO (1c) [Sc]O[Sc]\nSc (1d) [O][Sc]([S])([S])([O])([O])[O]\nO (1d) [Sc]O[Sc]([S])[S]", "cif_p1": "data_Sc2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2SO2\n_chemical_formula_sum 'Sc2 S1 O2'\n_cell_volume 81.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.05 0.0 0.0 1.0\n Sc Sc1 1 0.56 0.5 0.5 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2SSc2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSc\n0.05 0.00 0.00\nSc\n0.56 0.50 0.50\nS\n0.33 0.00 0.50\nO\n0.55 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.432, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03825", "zmatrix": "La\nTi 1 3.8\nS 2 2.2 1 54\nO 2 2.2 3 90 1 -44\nO 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La]([S])([S])([S])([S])([O])([O])([O])([O])([O])([O])[O]\nS (1b) [Ti]S#[Ti]\nO (1c) [Ti]O[Ti]\nTi (1d) [O][Ti]([S])([S])([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_LaTiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTiSO2\n_chemical_formula_sum 'La1 Ti1 S1 O2'\n_cell_volume 80.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaO2STi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLa\n0.00 0.00 0.00\nTi\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.42800000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03826", "zmatrix": "Tl\nAu 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Au]\nTl (1b) [N][Tl]([O])[N].[N].[N].[O]\nO (1b) [Tl]O[Tl]\nN (2c) [Tl][N][Tl]", "cif_p1": "data_TlAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAuN2O\n_chemical_formula_sum 'Tl1 Au1 N2 O1'\n_cell_volume 83.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuN2OTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.917, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03827", "zmatrix": "Pt\nRh 1 3.1\nN 2 2.1 1 42\nN 2 2.1 1 42 3 177\nN 2 1.8 3 108 4 -107", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N].[N].[N].[N].[N]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (1b) [Rh][N][Rh]([N])([N])([N])[N]\nN (2c) [N][Rh][N]([Rh][N])([Pt])[Pt]", "cif_p1": "data_PtRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtRhN3\n_chemical_formula_sum 'Pt1 Rh1 N3'\n_cell_volume 62.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.2 0.0 0.0 1.0\n Rh Rh1 1 0.54 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "N3PtRh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nPt\n0.20 0.00 0.00\nRh\n0.54 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.34, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03830", "zmatrix": "La\nHf 1 3.5\nN 2 2.3 1 45\nO 2 2.3 1 44 3 164\nO 1 2.4 3 67 4 70", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf]([O])([O])[N]\nN (1b) [O][La][N]([La][O])([Hf])[Hf]\nO (1c) [O][La][La][O].[Hf]O[Hf]\nO (1d) [La]O[La]([O])([O])([N])[N]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LaHfNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaHfNO2\n_chemical_formula_sum 'La1 Hf1 N1 O2'\n_cell_volume 90.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.55 0.5 0.5 1.0\n Hf Hf0 1 0.25 0.0 0.0 1.0\n N N2 1 0.34 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "HfLaNO2", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.55 0.50 0.50\nHf\n0.25 0.00 0.00\nN\n0.34 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.278, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03838", "zmatrix": "Be\nCr 1 3.1\nO 1 1.8 2 55\nO 1 1.8 3 90 2 -45\nF 1 1.8 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr]([O])([O])([O])([O])[O].[O].[O].[F].[F].[F].[F]\nF (1b) [Be]F.[Be]\nO (1c) [Be]O[Be]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be][O].[O].[O].[F].[F]", "cif_p1": "data_BeCrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCrO2F\n_chemical_formula_sum 'Be1 Cr1 O2 F1'\n_cell_volume 43.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeCrFO2", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.27, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03842", "zmatrix": "Hg\nBi 1 3.7\nO 1 2.3 2 42\nO 1 2.1 3 108 2 116\nF 1 2.4 2 41 3 -173", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O][Bi](F)F.[O].[O].[O].[O].[O]\nF (1b) [O][Hg].[O][Hg].F[Bi].[Bi]\nO (1c) [O][Hg]O[Hg][O].[Bi].[Bi]\nO (1d) [Hg]O[Hg]([O])[O].[F].[F]\nHg (1d) [O][Hg]([O])([O])[O].[F].[F]", "cif_p1": "data_HgBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgBiO2F\n_chemical_formula_sum 'Hg1 Bi1 O2 F1'\n_cell_volume 87.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.52 0.5 0.5 1.0\n Bi Bi0 1 0.1 0.0 0.0 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.32 0.0 0.5 1.0\n", "composition": "BiFHgO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nHg\n0.52 0.50 0.50\nBi\n0.10 0.00 0.00\nO\n0.36 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.32 0.00 0.50", "composition_energy": 1.0730000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03844", "zmatrix": "Ag\nHg 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nO (1b) [Ag]O[Ag]\nAg (1b) [O][Ag]([O])([O])([O])([O])[O]\nO (2c) [Ag]O[Ag]", "cif_p1": "data_AgHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgHgO3\n_chemical_formula_sum 'Ag1 Hg1 O3'\n_cell_volume 69.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgHgO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.601, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03852", "zmatrix": "Co\nRe 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 -120\nO 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Co]\nRe (1b) [O][Re]([O])([O])([O])([O])[O]\nO (1b) [Re]O[Re]\nO (2c) [Re]O[Re]", "cif_p1": "data_CoReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoReO3\n_chemical_formula_sum 'Co1 Re1 O3'\n_cell_volume 58.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 1.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoO3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n1.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.26, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03856", "zmatrix": "Cs\nSc 1 4.3\nS 1 2.5 2 54\nO 1 2.5 3 90 2 -44\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Sc]\nS (1b) [Cs]S[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[S].[S]", "cif_p1": "data_CsScSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 4.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsScSO2\n_chemical_formula_sum 'Cs1 Sc1 S1 O2'\n_cell_volume 118.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Sc Sc0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsO2SSc", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCs\n0.51 0.50 0.50\nSc\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.458, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03861", "zmatrix": "Sc\nPt 1 3.1\nO 2 2.1 1 45\nO 2 2.1 1 45 3 162\nO 2 2.0 3 100 4 -99", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [O][Sc]([O])([O])[O].[O].[O].[O].[O]\nPt (1b) [O][Pt]([O])([O])([O])([O])[O]\nO (1b) [Pt]O[Pt]([O])([O])([O])[O]\nO (2c) [O][Pt]O[Pt][O].[Sc].[Sc]", "cif_p1": "data_ScPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScPtO3\n_chemical_formula_sum 'Sc1 Pt1 O3'\n_cell_volume 68.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.12 0.0 0.0 1.0\n Pt Pt1 1 0.41 0.5 0.5 1.0\n O O2 1 0.33 0.0 0.5 1.0\n O O3 1 0.33 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "O3PtSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.12 0.00 0.00\nPt\n0.41 0.50 0.50\nO\n0.33 0.00 0.50\nO\n0.33 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.279, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03867", "zmatrix": "Sr\nGe 1 3.9\nN 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nN (1b) [Sr][N][Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [N][Sr][O].[N].[O].[O].[O]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGeNO2\n_chemical_formula_sum 'Sr1 Ge1 N1 O2'\n_cell_volume 93.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeNO2Sr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8030000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03873", "zmatrix": "Ba\nZr 1 3.7\nO 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (1b) [Zr]O[Zr]\nO (2c) [Zr]O[Zr]", "cif_p1": "data_BaZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaZrO3\n_chemical_formula_sum 'Ba1 Zr1 O3'\n_cell_volume 76.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO3Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nZr\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.613, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03880", "zmatrix": "K\nMn 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mn]\nO (1b) [K]O[K]\nK (1b) [O][K].[N].[N].[N].[N].[O]\nN (2c) [K][N][K]", "cif_p1": "data_KMnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnN2O\n_chemical_formula_sum 'K1 Mn1 N2 O1'\n_cell_volume 82.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KMnN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.50 0.50 0.50\nMn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.246, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03885", "zmatrix": "Mg\nBi 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Bi]\nN (1b) [Mg][N][Mg]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_MgBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgBiN3\n_chemical_formula_sum 'Mg1 Bi1 N3'\n_cell_volume 69.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BiMgN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.51 0.50 0.50\nBi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8359999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03891", "zmatrix": "Ca\nSn 1 3.6\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nCa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ca]\nO (1c) [Sn]O[Sn]\nSn (1d) [N][Sn]([O])([N])[N].[N].[O]\nN (2e) [Sn][N][Sn]", "cif_p1": "data_CaSnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSnN2O\n_chemical_formula_sum 'Ca1 Sn1 N2 O1'\n_cell_volume 73.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN2OSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03907", "zmatrix": "Li\nPt 1 3.4\nS 1 2.3 2 42\nO 2 2.2 1 45 3 172\nO 2 1.9 4 102 3 110", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li][S].[O].[O].[S]\nS (1b) [O][Pt]S([Pt][O])([Li])[Li]\nO (1c) [O][Pt]O[Pt][O].[Li].[Li]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_LiPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPtSO2\n_chemical_formula_sum 'Li1 Pt1 S1 O2'\n_cell_volume 82.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.19 0.0 0.0 1.0\n Pt Pt1 1 0.54 0.5 0.5 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "LiO2PtS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLi\n0.19 0.00 0.00\nPt\n0.54 0.50 0.50\nS\n0.35 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.499, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03908", "zmatrix": "Hf\nTl 1 3.7\nS 2 2.5 1 41\nO 1 2.4 2 44 3 171\nO 2 2.6 4 63 3 -71", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])[O]\nS (1b) [O][Tl]S([Tl][O])([Hf])[Hf]\nO (1c) [Hf]O[Hf].[O][Tl].[O][Tl]\nTl (1d) [O][Tl]([S])[S].[O].[O].[O]\nO (1d) [Tl]O[Tl]([S])[S].[O].[O]", "cif_p1": "data_HfTlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTlSO2\n_chemical_formula_sum 'Hf1 Tl1 S1 O2'\n_cell_volume 99.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.18 0.0 0.0 1.0\n Tl Tl1 1 0.57 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.31 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "HfO2STl", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nHf\n0.18 0.00 0.00\nTl\n0.57 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.31 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 1.1460000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03910", "zmatrix": "Ca\nTl 1 3.7\nN 2 2.2 1 54\nN 2 2.2 1 54 3 121\nO 2 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ca]\nTl (1b) [N][Tl]([O])[N].[N].[N].[O]\nO (1b) [Tl]O[Tl]\nN (2c) [Tl][N][Tl].[Ca].[Ca]", "cif_p1": "data_CaTlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTlN2O\n_chemical_formula_sum 'Ca1 Tl1 N2 O1'\n_cell_volume 79.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.01 0.0 0.0 1.0\n Tl Tl1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN2OTl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.01 0.00 0.00\nTl\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.116, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03913", "zmatrix": "Ca\nZn 1 3.5\nN 2 2.1 1 54\nO 1 2.1 3 50 2 -93\nF 1 2.1 2 48 4 109", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N][Zn][N].[F].[F]\nF (1b) F[Ca].[Ca].[Zn].[Zn]\nN (1c) [O][Ca][N]([Ca][O])([Zn])[Zn]\nO (1d) [N][Ca]O[Ca].[N]\nCa (1d) [O][Ca][O].[N].[N].[F].[F]", "cif_p1": "data_CaZnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZnNOF\n_chemical_formula_sum 'Ca1 Zn1 N1 O1 F1'\n_cell_volume 77.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.66 0.5 0.5 1.0\n Zn Zn0 1 0.26 0.0 0.0 1.0\n N N3 1 0.23 0.5 0.0 1.0\n O O4 1 0.15 0.5 0.5 1.0\n F F2 1 0.6 0.0 0.5 1.0\n", "composition": "CaFNOZn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.66 0.50 0.50\nZn\n0.26 0.00 0.00\nN\n0.23 0.50 0.00\nO\n0.15 0.50 0.50\nF\n0.60 0.00 0.50", "composition_energy": 0.541, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03923", "zmatrix": "Pt\nW 1 3.0\nN 2 2.1 1 45\nN 2 2.1 1 45 3 168\nO 2 1.9 3 97 4 -97", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N]\nW (1b) [N][W]([O])([O])([N])([N])[N]\nO (1b) [W]O[W]\nN (2c) [O][W][N]([W][O])([Pt])[Pt]", "cif_p1": "data_PtWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtWN2O\n_chemical_formula_sum 'Pt1 W1 N2 O1'\n_cell_volume 68.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.29 0.0 0.0 1.0\n W W1 1 0.48 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "N2OPtW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nPt\n0.29 0.00 0.00\nW\n0.48 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.34500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03924", "zmatrix": "La\nV 1 3.9\nN 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[V]\nN (1b) [La][N][La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LaVNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaVNO2\n_chemical_formula_sum 'La1 V1 N1 O2'\n_cell_volume 92.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n V V0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaNO2V", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.51 0.50 0.50\nV\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.222, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03929", "zmatrix": "Ba\nZn 1 4.3\nN 1 2.5 2 54\nO 1 2.5 3 89 2 -45\nF 1 2.5 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Ba].[Ba]\nN (1c) [Ba][N][Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba]F.[N].[N].[O].[F]", "cif_p1": "data_BaZnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaZnNOF\n_chemical_formula_sum 'Ba1 Zn1 N1 O1 F1'\n_cell_volume 117.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFNOZn", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.51 0.50 0.50\nZn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.667, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03930", "zmatrix": "Li\nBe 1 3.1\nN 2 1.8 1 55\nO 2 1.8 3 90 1 -45\nO 2 1.8 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Be][N][Be]\nO (1c) [Be]O[Be]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be][O].[N].[N].[O].[O]", "cif_p1": "data_LiBeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.55\n_cell_length_c 3.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBeNO2\n_chemical_formula_sum 'Li1 Be1 N1 O2'\n_cell_volume 44.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeLiNO2", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nLi\n0.00 0.00 0.00\nBe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29900000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03932", "zmatrix": "K\nPb 1 3.9\nN 2 2.3 1 55\nN 2 2.3 1 55 3 120\nO 2 2.3 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[K]\nPb (1b) [N][Pb]([O])([N])[N].[N].[O]\nO (1b) [Pb]O[Pb]\nN (2c) [Pb][N][Pb]", "cif_p1": "data_KPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPbN2O\n_chemical_formula_sum 'K1 Pb1 N2 O1'\n_cell_volume 94.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "KN2OPb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.8960000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03938", "zmatrix": "Os\nPd 1 3.1\nN 2 2.1 1 43\nO 2 2.0 1 44 3 169\nO 2 1.9 4 103 3 105", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N][Os]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Pd][N]([Pd][O])([Os])[Os]\nO (1c) [O][Pd]O[Pd][O].[Os].[Os]\nPd (1d) [N][Pd]([O])([O])([O])([O])[N]\nO (1d) [Pd]O[Pd]([O])([O])([N])[N]", "cif_p1": "data_OsPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPdNO2\n_chemical_formula_sum 'Os1 Pd1 N1 O2'\n_cell_volume 62.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.18 0.0 0.0 1.0\n Pd Pd1 1 0.51 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "NO2OsPd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nOs\n0.18 0.00 0.00\nPd\n0.51 0.50 0.50\nN\n0.38 0.00 0.50\nO\n0.39 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.274, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03941", "zmatrix": "Re\nGe 1 3.4\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)([O])[N].[O].[F]", "cif_p1": "data_ReGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReGeNOF\n_chemical_formula_sum 'Re1 Ge1 N1 O1 F1'\n_cell_volume 61.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeNORe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6240000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03943", "zmatrix": "Hg\nAu 1 3.6\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nN (1b) [Au][N][Au]\nO (1c) [Au]O[Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au]([O])([O])([O])([O])[N]", "cif_p1": "data_HgAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgAuNO2\n_chemical_formula_sum 'Hg1 Au1 N1 O2'\n_cell_volume 71.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuHgNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHg\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.613, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03945", "zmatrix": "Y\nB 1 3.2\nN 2 1.8 1 50\nO 2 1.8 1 49 3 133\nO 2 1.4 3 99 4 -99", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [B][N]([Y])([Y])[B]\nO (1c) [B]O[B].[Y][Y]\nO (1d) [B][O]\nB (1d) [N][B]([O])([O])[N].[O]", "cif_p1": "data_YBNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.55\n_cell_length_c 3.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YBNO2\n_chemical_formula_sum 'Y1 B1 N1 O2'\n_cell_volume 44.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.01 0.0 0.0 1.0\n B B1 1 0.57 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BNO2Y", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nY\n0.01 0.00 0.00\nB\n0.57 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.441, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03954", "zmatrix": "Mn\nNb 1 2.9\nN 1 2.0 2 46\nN 1 2.0 2 46 3 163\nO 2 2.2 4 77 3 -77", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N][Mn]([N])([N])[N]\nNb (1b) [N][Nb]([O])([O])([N])([N])[N]\nO (1b) [Nb]O[Nb]\nN (2c) [O][Nb][N]([Nb][O])([Mn])[Mn]", "cif_p1": "data_MnNbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNbN2O\n_chemical_formula_sum 'Mn1 Nb1 N2 O1'\n_cell_volume 65.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.47 0.0 0.0 1.0\n Nb Nb1 1 0.6 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "MnN2NbO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.47 0.00 0.00\nNb\n0.60 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.27, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03959", "zmatrix": "Ba\nNb 1 3.7\nN 2 2.1 1 54\nN 2 2.1 1 54 3 123\nN 2 2.0 3 92 4 -92", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nNb (1b) [N][Nb]([N])([N])([N])([N])[N]\nN (1b) [Nb][N][Nb]\nN (2c) [Nb][N][Nb]", "cif_p1": "data_BaNbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNbN3\n_chemical_formula_sum 'Ba1 Nb1 N3'\n_cell_volume 76.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "BaN3Nb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nNb\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.6299999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03962", "zmatrix": "La\nAl 1 3.3\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nO (1b) [Al]O[Al]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (2c) [Al]O[Al]", "cif_p1": "data_LaAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaAlO3\n_chemical_formula_sum 'La1 Al1 O3'\n_cell_volume 56.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.51 0.5 0.5 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AlLaO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLa\n0.00 0.00 0.00\nAl\n0.51 0.50 0.50\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.7020000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03968", "zmatrix": "Ba\nPt 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Pt].[Pt]\nO (1c) [Pt]O[Pt]\nPt (1d) [O][Pt](F)(F)([O])([O])[O]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_BaPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPtO2F\n_chemical_formula_sum 'Ba1 Pt1 O2 F1'\n_cell_volume 79.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFO2Pt", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6140000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03984", "zmatrix": "Y\nGa 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y](F)(F)([O])([O])[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_YGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGaO2F\n_chemical_formula_sum 'Y1 Ga1 O2 F1'\n_cell_volume 64.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaO2Y", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nY\n0.00 0.00 0.00\nGa\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.657, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03988", "zmatrix": "Li\nTl 1 3.9\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Tl].[Tl]\nN (1c) [Tl][N][Tl]\nTl (1d) [N][Tl]([O])[N].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_LiTlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTlNOF\n_chemical_formula_sum 'Li1 Tl1 N1 O1 F1'\n_cell_volume 89.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNOTl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLi\n0.00 0.00 0.00\nTl\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8840000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-03989", "zmatrix": "Ca\nRh 1 3.3\nS 2 2.3 1 58\nO 1 2.3 2 44 3 -145\nO 1 2.2 3 51 4 80", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O][Rh]([S])([S])[O]\nS (1b) [O][Ca]S([Ca][O])([Rh])[Rh]\nO (1c) [O][Ca]O[Ca][O].[Rh].[Rh]\nO (1d) [O][Ca]O[Ca].[O].[S].[S]\nCa (1d) [O][Ca][O].[O].[O].[S].[S]", "cif_p1": "data_CaRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaRhSO2\n_chemical_formula_sum 'Ca1 Rh1 S1 O2'\n_cell_volume 87.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.55 0.5 0.5 1.0\n Rh Rh0 1 0.29 0.0 0.0 1.0\n S S2 1 0.14 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "CaO2RhS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.55 0.50 0.50\nRh\n0.29 0.00 0.00\nS\n0.14 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.685, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-03990", "zmatrix": "Al\nGe 1 2.8\nN 2 2.0 1 44\nN 2 2.0 1 44 3 180\nO 2 2.0 4 79 3 -79", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nO (1b) [N][Ge]([N])([N])[N].[O][Ge]\nGe (1b) [N][Ge]([O])([N])[N].[N].[O]\nN (2c) [O][Ge][N]([Ge][O])([Al])[Al]", "cif_p1": "data_AlGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlGeN2O\n_chemical_formula_sum 'Al1 Ge1 N2 O1'\n_cell_volume 58.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.36 0.0 0.0 1.0\n Ge Ge1 1 0.55 0.5 0.5 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "AlGeN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.36 0.00 0.00\nGe\n0.55 0.50 0.50\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 1.082, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04001", "zmatrix": "Cu\nPb 1 3.8\nS 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 2 54 3 -119", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pb]\nS (1b) [Cu]S[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu]([S])([S])([O])([O])[O]", "cif_p1": "data_CuPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPbSO2\n_chemical_formula_sum 'Cu1 Pb1 S1 O2'\n_cell_volume 80.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuO2PbS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCu\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.062, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04010", "zmatrix": "Ir\nPd 1 3.4\nN 1 1.9 2 55\nN 1 1.9 3 90 2 -45\nO 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pd]\nO (1b) [Ir]O[Ir]\nIr (1b) [N][Ir]([O])([O])([N])([N])[N]\nN (2c) [Ir][N][Ir]", "cif_p1": "data_IrPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPdN2O\n_chemical_formula_sum 'Ir1 Pd1 N2 O1'\n_cell_volume 59.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrN2OPd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIr\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.319, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04018", "zmatrix": "Ti\nNb 1 3.1\nN 1 2.0 2 45\nO 1 2.0 2 45 3 160\nO 1 2.1 3 79 4 80", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ti][N]([Ti][O])([Nb])[Nb]\nO (1c) [O][Ti@]12O[Ti@]([Nb]1)([Nb]2)[O]\nTi (1d) [N][Ti]([O])([O])([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiNbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNbNO2\n_chemical_formula_sum 'Ti1 Nb1 N1 O2'\n_cell_volume 60.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.72 0.5 0.5 1.0\n Nb Nb0 1 0.39 0.0 0.0 1.0\n N N2 1 0.62 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "NNbO2Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.72 0.50 0.50\nNb\n0.39 0.00 0.00\nN\n0.62 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.265, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04024", "zmatrix": "Rh\nAu 1 3.2\nO 2 2.1 1 44\nO 2 2.1 1 44 3 171\nO 2 2.0 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [O][Rh]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Au]O[Au]([O])([O])([O])[O]\nAu (1b) [O][Au]([O])([O])([O])([O])[O]\nO (2c) [O][Au]O[Au][O].[Rh].[Rh]", "cif_p1": "data_RhAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RhAuO3\n_chemical_formula_sum 'Rh1 Au1 O3'\n_cell_volume 71.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 1 0.21 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AuO3Rh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRh\n0.21 0.00 0.00\nAu\n0.50 0.50 0.50\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.272, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04027", "zmatrix": "Na\nMg 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nO (1b) [Na]O[Na]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Na]O[Na]", "cif_p1": "data_NaMgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMgO3\n_chemical_formula_sum 'Na1 Mg1 O3'\n_cell_volume 69.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "MgNaO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.51 0.50 0.50\nMg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.321, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04033", "zmatrix": "Hf\nB 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Hf][N][Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_HfBNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfBNO2\n_chemical_formula_sum 'Hf1 B1 N1 O2'\n_cell_volume 73.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BHfNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nB\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.441, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04042", "zmatrix": "Ca\nAg 1 3.3\nN 2 2.2 1 57\nO 1 2.2 2 43 3 -149\nO 1 2.2 3 51 4 79", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N][Ag]([O])([O])[N]\nN (1b) [O][Ca][N]([Ca][O])([Ag])[Ag]\nO (1c) [O][Ca]O[Ca][O].[Ag].[Ag]\nO (1d) [O][Ca]O[Ca].[N].[N].[O]\nCa (1d) [O][Ca][O].[N].[N].[O].[O]", "cif_p1": "data_CaAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAgNO2\n_chemical_formula_sum 'Ca1 Ag1 N1 O2'\n_cell_volume 79.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.21 0.0 0.0 1.0\n N N2 1 0.1 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgCaNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.51 0.50 0.50\nAg\n0.21 0.00 0.00\nN\n0.10 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.46299999999999997, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04045", "zmatrix": "Tl\nSi 1 3.2\nO 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nSi (1b) [O][Si]([O])([O])([O])([O])[O]\nO (1b) [Si]O[Si]\nO (2c) [Si]O[Si]", "cif_p1": "data_TlSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlSiO3\n_chemical_formula_sum 'Tl1 Si1 O3'\n_cell_volume 50.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3SiTl", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nTl\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9953786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04049", "zmatrix": "Hg\nAu 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nN 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hg]\nAu (1b) [N][Au]([N])([N])([N])([N])[N]\nN (3c) [Au][N][Au]", "cif_p1": "data_HgAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgAuN3\n_chemical_formula_sum 'Hg1 Au1 N3'\n_cell_volume 75.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AuHgN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHg\n0.00 0.00 0.00\nAu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.631, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04053", "zmatrix": "La\nAs 1 4.2\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[La].[La]\nN (1c) [La][N][La]\nO (1d) [La]O[La]\nLa (1d) [N][La](F)(F)([O])([O])[N]", "cif_p1": "data_LaAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaAsNOF\n_chemical_formula_sum 'La1 As1 N1 O1 F1'\n_cell_volume 115.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFLaNO", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nLa\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.505, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04055", "zmatrix": "Na\nCd 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Na]\nF (1b) F[Cd].[Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd](F)(F)([O])([O])[O]", "cif_p1": "data_NaCdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCdO2F\n_chemical_formula_sum 'Na1 Cd1 O2 F1'\n_cell_volume 82.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFNaO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNa\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.428, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04058", "zmatrix": "Be\nV 1 3.4\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[V].[V]\nN (1c) [V][N][V]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_BeVNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeVNOF\n_chemical_formula_sum 'Be1 V1 N1 O1 F1'\n_cell_volume 59.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n V V1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFNOV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nBe\n0.00 0.00 0.00\nV\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04063", "zmatrix": "K\nSc 1 3.7\nO 1 2.1 2 55\nO 1 2.1 2 55 3 120\nO 1 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nK (1a) [O][K].[O].[O].[O].[O].[O]\nSc (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Sc]\nO (3d) [K]O[K]", "cif_p1": "data_KScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KScO3\n_chemical_formula_sum 'K1 Sc1 O3'\n_cell_volume 76.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Sc Sc0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KO3Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.50 0.50 0.50\nSc\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.23399999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04067", "zmatrix": "Li\nV 1 3.1\nN 2 1.9 1 49\nN 2 1.9 1 49 3 138\nO 2 1.8 3 95 4 -95", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li][N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nV (1b) [N][V]([O])([O])([N])([N])[N]\nO (1b) [V]O[V]\nN (2c) [O][V][N]([V][O])([Li])[Li]", "cif_p1": "data_LiVN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVN2O\n_chemical_formula_sum 'Li1 V1 N2 O1'\n_cell_volume 57.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.09 0.0 0.0 1.0\n V V1 1 0.48 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "LiN2OV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLi\n0.09 0.00 0.00\nV\n0.48 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.23900000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04074", "zmatrix": "Ca\nFe 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 3 2.0 4 45 1 54", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N][Fe]([N])([N])[N]\nCa (1b) [N][Ca][N]\nN (1b) [N][Ca][N][Ca].[N].[N].[N]\nN (2c) [Fe][N][Fe].[N].[N]", "cif_p1": "data_CaFeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaFeN3\n_chemical_formula_sum 'Ca1 Fe1 N3'\n_cell_volume 62.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.71 0.5 0.5 1.0\n Fe Fe0 1 0.2 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n N N3 1 0.2 0.5 0.0 1.0\n N N4 1 0.21 0.5 0.5 1.0\n", "composition": "CaFeN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.71 0.50 0.50\nFe\n0.20 0.00 0.00\nN\n0.20 0.00 0.50\nN\n0.20 0.50 0.00\nN\n0.21 0.50 0.50", "composition_energy": 0.458, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04080", "zmatrix": "Be\nOs 1 2.8\nN 2 2.0 1 45\nO 2 2.2 3 86 1 -83\nF 1 2.2 4 40 2 90", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [N][Be][N].[F].[F]\nF (1b) [O][Os]1[Be][Os]([Be]1)([O])F\nN (1c) [O][Os][N]([Os][O])([Be])[Be]\nOs (1d) [N][Os](F)(F)([O])([O])[N]\nO (1d) [Os]O[Os](F)F", "cif_p1": "data_BeOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeOsNOF\n_chemical_formula_sum 'Be1 Os1 N1 O1 F1'\n_cell_volume 62.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.64 0.0 0.0 1.0\n Os Os1 1 0.73 0.5 0.5 1.0\n N N3 1 0.69 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n F F2 1 0.41 0.0 0.5 1.0\n", "composition": "BeFNOOs", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBe\n0.64 0.00 0.00\nOs\n0.73 0.50 0.50\nN\n0.69 0.50 0.00\nO\n0.18 0.50 0.50\nF\n0.41 0.00 0.50", "composition_energy": 0.301, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04082", "zmatrix": "Be\nTe 1 3.4\nS 1 2.1 2 46\nO 1 2.2 2 42 3 157\nO 1 1.6 3 102 4 -110", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O][Te][O].[O].[O].[O].[O].[S].[S]\nS (1b) [Be]S([Te])([Te])[Be].[O].[O]\nO (1c) [Te]O[Te].[Be].[Be].[O].[O]\nO (1d) [Be][O]\nBe (1d) [O][Be][S].[O].[O].[S]", "cif_p1": "data_BeTeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeTeSO2\n_chemical_formula_sum 'Be1 Te1 S1 O2'\n_cell_volume 66.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.57 0.5 0.5 1.0\n Te Te0 1 0.11 0.0 0.0 1.0\n S S2 1 0.47 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BeO2STe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBe\n0.57 0.50 0.50\nTe\n0.11 0.00 0.00\nS\n0.47 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.8770000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04084", "zmatrix": "Sn\nMo 1 3.2\nN 1 2.1 2 43\nO 1 2.1 2 44 3 172\nO 1 2.1 3 74 4 77", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N][Mo]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Sn][N]([Sn][O])([Mo])[Mo]\nO (1c) [O][Sn]O[Sn][O].[Mo].[Mo]\nO (1d) [N][Sn]([O])([O])[N].[O][Sn]\nSn (1d) [N][Sn]([O])([O])[O].[N].[O]", "cif_p1": "data_SnMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnMoNO2\n_chemical_formula_sum 'Sn1 Mo1 N1 O2'\n_cell_volume 68.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.57 0.5 0.5 1.0\n Mo Mo0 1 0.25 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "MoNO2Sn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSn\n0.57 0.50 0.50\nMo\n0.25 0.00 0.00\nN\n0.43 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.812, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04086", "zmatrix": "Ba\nW 1 4.4\nS 1 2.5 2 54\nO 1 2.5 2 54 3 121\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[W]\nS (1b) [Ba]S[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[S].[S]", "cif_p1": "data_BaWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaWSO2\n_chemical_formula_sum 'Ba1 W1 S1 O2'\n_cell_volume 125.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO2SW", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nBa\n0.51 0.50 0.50\nW\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8250000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04091", "zmatrix": "Hf\nPt 1 3.1\nO 2 2.1 1 44\nO 2 2.1 1 44 3 169\nO 2 2.1 4 78 3 -79", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [O][Hf]([O])([O])[O].[O].[O].[O].[O]\nPt (1b) [O][Pt]([O])([O])([O])([O])[O]\nO (1b) [Pt]O[Pt]([O])([O])([O])[O]\nO (2c) [O][Pt]O[Pt][O].[Hf].[Hf]", "cif_p1": "data_HfPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPtO3\n_chemical_formula_sum 'Hf1 Pt1 O3'\n_cell_volume 70.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.23 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "HfO3Pt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.23 0.00 0.00\nPt\n0.51 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.332, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04098", "zmatrix": "Sc\nAg 1 3.2\nO 2 2.1 1 45\nO 2 2.1 1 45 3 164\nO 2 2.1 4 80 3 -80", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [O][Sc]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Ag]O[Ag]([O])([O])([O])[O]\nAg (1b) [O][Ag]([O])([O])([O])([O])[O]\nO (2c) [O][Ag]O[Ag][O].[Sc].[Sc]", "cif_p1": "data_ScAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAgO3\n_chemical_formula_sum 'Sc1 Ag1 O3'\n_cell_volume 71.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.23 0.0 0.0 1.0\n Ag Ag1 1 0.51 0.5 0.5 1.0\n O O2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AgO3Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.23 0.00 0.00\nAg\n0.51 0.50 0.50\nO\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.235, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04099", "zmatrix": "Ga\nSi 1 3.2\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nN 2 1.8 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nSi (1a) [N][Si]([N])([N])([N])([N])[N]\nGa (1b) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ga]\nN (3d) [Si][N][Si]", "cif_p1": "data_GaSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSiN3\n_chemical_formula_sum 'Ga1 Si1 N3'\n_cell_volume 48.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GaN3Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nGa\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7573786407766989, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04100", "zmatrix": "In\nCu 1 3.3\nS 2 2.3 1 58\nO 1 2.3 2 44 3 -149\nO 3 2.3 1 52 4 -82", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O][Cu]([S])([S])[O]\nS (1b) [O][In]S([In][O])([Cu])[Cu]\nO (1c) [O][In]O[In][O].[Cu].[Cu]\nO (1d) [In]O[In]([O])[O].[S].[S]\nIn (1d) [O][In]([O])[O].[O].[S].[S]", "cif_p1": "data_InCuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InCuSO2\n_chemical_formula_sum 'In1 Cu1 S1 O2'\n_cell_volume 87.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.73 0.5 0.5 1.0\n Cu Cu0 1 0.47 0.0 0.0 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.2 0.5 0.5 1.0\n", "composition": "CuInO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nIn\n0.73 0.50 0.50\nCu\n0.47 0.00 0.00\nS\n0.32 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.20 0.50 0.50", "composition_energy": 0.998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04104", "zmatrix": "Sb\nIr 1 3.5\nO 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ir]\nSb (1b) [O][Sb]([O])[O].[O].[O].[O]\nO (1b) [Sb]O[Sb]\nO (2c) [Sb]O[Sb]", "cif_p1": "data_SbIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbIrO3\n_chemical_formula_sum 'Sb1 Ir1 O3'\n_cell_volume 63.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.5 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrO3Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.50 0.50 0.50\nIr\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7020000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04121", "zmatrix": "Na\nFe 1 3.2\nS 2 2.2 1 59\nO 2 2.1 1 46 3 130\nO 3 2.1 1 50 4 -72", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O][Fe]([S])([S])[O]\nS (1b) [Na]OS(O[Na])([Fe])[Fe]\nO (1c) [Fe]O[Fe].[O][Na].[O][Na]\nO (1d) [Na]O[S].[O][Na].[O].[S]\nNa (1d) [O][Na].[O].[O].[O]", "cif_p1": "data_NaFeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaFeSO2\n_chemical_formula_sum 'Na1 Fe1 S1 O2'\n_cell_volume 74.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.59 0.5 0.5 1.0\n Fe Fe0 1 0.32 0.0 0.0 1.0\n S S2 1 0.16 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "FeNaO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.59 0.50 0.50\nFe\n0.32 0.00 0.00\nS\n0.16 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.437, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04131", "zmatrix": "Tl\nCr 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cr]\nN (1b) [Tl][N][Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [N][Tl]([O])[N].[O].[O].[O]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlCrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCrNO2\n_chemical_formula_sum 'Tl1 Cr1 N1 O2'\n_cell_volume 75.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrNO2Tl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.51 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8840000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04140", "zmatrix": "Nb\nW 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -135\nF 2 2.1 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Nb]\nF (1b) F[W].[W]\nO (1c) [W]O[W]\nW (1d) [O][W](F)(F)([O])([O])[O]\nO (1d) [W]O[W]", "cif_p1": "data_NbWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbWO2F\n_chemical_formula_sum 'Nb1 W1 O2 F1'\n_cell_volume 69.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 1.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNbO2W", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n1.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.296, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04141", "zmatrix": "K\nSb 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nN 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nK (1a) [N][K].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_KSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSbN3\n_chemical_formula_sum 'K1 Sb1 N3'\n_cell_volume 75.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "KN3Sb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6909999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04142", "zmatrix": "Rb\nB 1 3.9\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nO 1 2.3 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nRb (1b) [O][Rb].[N].[N].[N].[N].[O]\nO (1b) [Rb]O[Rb]\nN (2c) [Rb][N][Rb]", "cif_p1": "data_RbBN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBN2O\n_chemical_formula_sum 'Rb1 B1 N2 O1'\n_cell_volume 93.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BN2ORb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.41800000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04147", "zmatrix": "Co\nIr 1 2.8\nN 2 2.0 1 45\nO 1 2.0 2 45 3 178\nO 2 1.9 3 96 4 -101", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N][Co]([O])([O])[N]\nN (1b) [O][Ir][N]([Ir][O])([Co])[Co]\nO (1c) [Co]O[Co].[O][Ir].[O][Ir]\nO (1d) [Ir]O[Ir]([O])[O]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_CoIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoIrNO2\n_chemical_formula_sum 'Co1 Ir1 N1 O2'\n_cell_volume 61.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.32 0.0 0.0 1.0\n Ir Ir1 1 0.45 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "CoIrNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.32 0.00 0.00\nIr\n0.45 0.50 0.50\nN\n0.40 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.276, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04163", "zmatrix": "Ba\nLa 1 4.0\nN 2 2.3 1 55\nO 2 2.3 1 54 3 121\nO 2 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [La][N][La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_BaLaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLaNO2\n_chemical_formula_sum 'Ba1 La1 N1 O2'\n_cell_volume 101.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n La La1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaLaNO2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.00 0.00 0.00\nLa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5700000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04172", "zmatrix": "Te\nRu 1 3.5\nS 2 2.2 1 46\nO 2 2.2 1 44 3 156\nO 2 2.3 4 75 3 -81", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O][Te][O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ru]S([Ru][O])([Te])[Te]\nO (1c) [O][Ru]O[Ru][O].[Te].[Te]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]([O])[O]", "cif_p1": "data_TeRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeRuSO2\n_chemical_formula_sum 'Te1 Ru1 S1 O2'\n_cell_volume 82.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.14 0.0 0.0 1.0\n Ru Ru1 1 0.53 0.5 0.5 1.0\n S S2 1 0.45 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2RuSTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTe\n0.14 0.00 0.00\nRu\n0.53 0.50 0.50\nS\n0.45 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8480000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04173", "zmatrix": "Ir\nPb 1 3.9\nN 1 2.1 2 55\nN 1 2.1 3 90 2 45\nN 2 2.1 3 41 4 -53", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [N][Ir]([N])([N])[N]\nPb (1b) [N][Pb][N].[N].[N].[N].[N]\nN (1b) [Pb][N][Pb].[N].[N].[N].[N]\nN (2c) [Ir][N][Ir].[N][Pb].[N][Pb]", "cif_p1": "data_IrPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPbN3\n_chemical_formula_sum 'Ir1 Pb1 N3'\n_cell_volume 72.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.64 0.0 0.0 1.0\n Pb Pb1 1 0.03 0.5 0.5 1.0\n N N2 1 0.6 0.0 0.5 1.0\n N N3 1 0.6 0.5 0.0 1.0\n N N4 1 0.52 0.5 0.5 1.0\n", "composition": "IrN3Pb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIr\n0.64 0.00 0.00\nPb\n0.03 0.50 0.50\nN\n0.60 0.00 0.50\nN\n0.60 0.50 0.00\nN\n0.52 0.50 0.50", "composition_energy": 0.9429999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04185", "zmatrix": "Ca\nHg 1 3.9\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [N][Ca][O].[N].[O].[F].[F]", "cif_p1": "data_CaHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaHgNOF\n_chemical_formula_sum 'Ca1 Hg1 N1 O1 F1'\n_cell_volume 91.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFHgNO", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.802, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04187", "zmatrix": "Zn\nSi 1 3.2\nO 1 2.1 2 43\nO 1 1.9 3 106 2 114\nF 1 2.0 2 45 3 -163", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O][Si][O].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Zn]F.[O][Zn].[Si].[Si]\nO (1c) [O][Zn]O[Zn][O].[Si].[Si]\nZn (1d) [O][Zn](F)(F)([O])([O])[O]\nO (1d) [Zn]O[Zn](F)(F)([O])[O]", "cif_p1": "data_ZnSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSiO2F\n_chemical_formula_sum 'Zn1 Si1 O2 F1'\n_cell_volume 62.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.52 0.5 0.5 1.0\n Si Si0 1 0.14 0.0 0.0 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.41 0.0 0.5 1.0\n", "composition": "FO2SiZn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.52 0.50 0.50\nSi\n0.14 0.00 0.00\nO\n0.37 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.41 0.00 0.50", "composition_energy": 0.429378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04194", "zmatrix": "Ga\nGe 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_GaGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaGeO2F\n_chemical_formula_sum 'Ga1 Ge1 O2 F1'\n_cell_volume 60.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaGeO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9640000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04195", "zmatrix": "B\nAu 1 2.9\nN 1 2.0 2 45\nO 1 2.0 2 45 3 169\nO 2 2.0 4 102 3 105", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[N].[N].[O].[O]\nN (1b) [O][Au][N][Au][O].[B].[B]\nO (1c) [O][Au]O[Au][O].[B].[B]\nO (1d) [Au]O[Au]([O])([O])([N])[N]\nAu (1d) [N][Au]([O])([O])([O])([O])[N]", "cif_p1": "data_BAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAuNO2\n_chemical_formula_sum 'B1 Au1 N1 O2'\n_cell_volume 66.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.3 0.0 0.0 1.0\n Au Au1 1 0.48 0.5 0.5 1.0\n N N2 1 0.34 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "AuBNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nB\n0.30 0.00 0.00\nAu\n0.48 0.50 0.50\nN\n0.34 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.40800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04200", "zmatrix": "Ca\nMo 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Mo]O[Mo]\nMo (1b) [N][Mo]([O])([O])([N])([N])[N]\nN (2c) [Mo][N][Mo]", "cif_p1": "data_CaMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMoN2O\n_chemical_formula_sum 'Ca1 Mo1 N2 O1'\n_cell_volume 64.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaMoN2O", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.492, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04204", "zmatrix": "Rb\nIr 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Rb].[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbIrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbIrO2F\n_chemical_formula_sum 'Rb1 Ir1 O2 F1'\n_cell_volume 100.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrO2Rb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.283, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04205", "zmatrix": "Sc\nTi 1 3.6\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Sc].[Sc]\nN (1c) [Sc][N][Sc]\nSc (1d) [N][Sc](F)(F)([O])([O])[N]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScTiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTiNOF\n_chemical_formula_sum 'Sc1 Ti1 N1 O1 F1'\n_cell_volume 68.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Ti Ti0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOScTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nTi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21500000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04206", "zmatrix": "Si\nMo 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Si]\nO (1b) [Mo]O[Mo]\nMo (1b) [N][Mo]([O])([O])([N])([N])[N]\nN (2c) [Mo][N][Mo]", "cif_p1": "data_SiMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiMoN2O\n_chemical_formula_sum 'Si1 Mo1 N2 O1'\n_cell_volume 63.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoN2OSi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSi\n0.00 0.00 0.00\nMo\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.38937864077669904, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04213", "zmatrix": "Sb\nIr 1 3.7\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Sb].[Sb]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb]([O])[O].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_SbIrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbIrO2F\n_chemical_formula_sum 'Sb1 Ir1 O2 F1'\n_cell_volume 75.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrO2Sb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSb\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6920000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04218", "zmatrix": "Sr\nHg 1 3.7\nN 2 2.2 1 54\nO 2 2.2 1 54 3 121\nO 2 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [N][Sr][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Hg][N][Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg]([O])([O])([O])([O])[N]", "cif_p1": "data_SrHgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHgNO2\n_chemical_formula_sum 'Sr1 Hg1 N1 O2'\n_cell_volume 80.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgNO2Sr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8090000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04231", "zmatrix": "Sr\nCu 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Cu].[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu](F)(F)([O])([O])[O]", "cif_p1": "data_SrCuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuO2F\n_chemical_formula_sum 'Sr1 Cu1 O2 F1'\n_cell_volume 61.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFO2Sr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSr\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.41, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04235", "zmatrix": "V\nPb 1 3.4\nS 1 2.3 2 63\nO 1 2.2 2 51 3 -114\nO 1 2.6 3 69 4 89", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pb]\nS (1b) [O][V@]12S[V@]([Pb]1)([Pb]2)[O].[Pb].[Pb]\nO (1c) O1[V]2[Pb][V]1[Pb]2\nO (1d) O=[V]\nV (1d) [O][V]([S])([S])([O])[O]", "cif_p1": "data_VPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPbSO2\n_chemical_formula_sum 'V1 Pb1 S1 O2'\n_cell_volume 83.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.59 0.5 0.5 1.0\n Pb Pb0 1 0.92 0.0 0.0 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2PbSV", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nV\n0.59 0.50 0.50\nPb\n0.92 0.00 0.00\nS\n0.40 0.00 0.50\nO\n0.58 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.0730000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04237", "zmatrix": "Mo\nPt 1 3.2\nN 2 2.1 1 44\nO 2 2.1 1 44 3 162\nO 2 2.0 4 102 3 102", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N][Mo]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Pt][N]([Pt][O])([Mo])[Mo]\nO (1c) [O][Pt]O[Pt][O].[Mo].[Mo]\nPt (1d) [N][Pt]([O])([O])([O])([O])[N]\nO (1d) [Pt]O[Pt]([O])([O])([N])[N]", "cif_p1": "data_MoPtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPtNO2\n_chemical_formula_sum 'Mo1 Pt1 N1 O2'\n_cell_volume 65.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.14 0.0 0.0 1.0\n Pt Pt1 1 0.49 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "MoNO2Pt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMo\n0.14 0.00 0.00\nPt\n0.49 0.50 0.50\nN\n0.37 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.325, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04262", "zmatrix": "Zr\nPt 1 3.6\nO 1 2.1 2 55\nO 1 2.1 3 89 2 -135\nF 1 2.1 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPtO2F\n_chemical_formula_sum 'Zr1 Pt1 O2 F1'\n_cell_volume 74.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 1.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PtZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nPt\n1.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.319, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04263", "zmatrix": "Hg\nPb 1 3.7\nN 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nN (1b) [Hg][N][Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg]([O])([O])([O])([O])[N]", "cif_p1": "data_HgPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPbNO2\n_chemical_formula_sum 'Hg1 Pb1 N1 O2'\n_cell_volume 80.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgNO2Pb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHg\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.237, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04266", "zmatrix": "Ag\nBi 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Bi]\nO (1b) [Ag]O[Ag]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [Ag][N][Ag]", "cif_p1": "data_AgBiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBiN2O\n_chemical_formula_sum 'Ag1 Bi1 N2 O1'\n_cell_volume 71.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.51 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AgBiN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.51 0.50 0.50\nBi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.752, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04268", "zmatrix": "Na\nGa 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Na].[Na]\nN (1c) [Na][N][Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[N].[N].[O].[F].[F]", "cif_p1": "data_NaGaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaGaNOF\n_chemical_formula_sum 'Na1 Ga1 N1 O1 F1'\n_cell_volume 76.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaNNaO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6240000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04269", "zmatrix": "Al\nSi 1 3.2\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Si]\nN (1c) [Al][N][Al]\nAl (1d) [N][Al]([O])([O])([O])([O])[N]\nO (2e) [Al]O[Al]", "cif_p1": "data_AlSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSiNO2\n_chemical_formula_sum 'Al1 Si1 N1 O2'\n_cell_volume 52.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlNO2Si", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nAl\n0.50 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8293786407766992, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04272", "zmatrix": "Nb\nPd 1 3.1\nN 2 2.0 1 44\nO 2 2.0 1 45 3 162\nO 2 2.0 4 100 3 102", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Pd][N]([Pd][O])([Nb])[Nb]\nO (1c) [O][Pd]O[Pd][O].[Nb].[Nb]\nPd (1d) [N][Pd]([O])([O])([O])([O])[N]\nO (1d) [Pd]O[Pd]([O])([O])([N])[N]", "cif_p1": "data_NbPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbPdNO2\n_chemical_formula_sum 'Nb1 Pd1 N1 O2'\n_cell_volume 64.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.05 0.0 0.0 1.0\n Pd Pd1 1 0.37 0.5 0.5 1.0\n N N2 1 0.27 0.0 0.5 1.0\n O O3 1 0.28 0.5 0.0 1.0\n O O4 1 0.87 0.5 0.5 1.0\n", "composition": "NNbO2Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNb\n0.05 0.00 0.00\nPd\n0.37 0.50 0.50\nN\n0.27 0.00 0.50\nO\n0.28 0.50 0.00\nO\n0.87 0.50 0.50", "composition_energy": 0.296, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04281", "zmatrix": "La\nV 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La](F)(F)(F)(F)([O])([O])([O])([O])([N])([N])[N]\nF (1b) F[V].[V]\nN (1c) [V][N][V]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_LaVNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaVNOF\n_chemical_formula_sum 'La1 V1 N1 O1 F1'\n_cell_volume 68.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaNOV", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21200000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04282", "zmatrix": "In\nRh 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Rh]\nO (1b) [In]O[In]\nIn (1b) [N][In]([O])[N].[N].[N].[O]\nN (2c) [In][N][In]", "cif_p1": "data_InRhN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InRhN2O\n_chemical_formula_sum 'In1 Rh1 N2 O1'\n_cell_volume 71.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InN2ORh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIn\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8500000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04283", "zmatrix": "Sc\nAu 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O]\nO (1b) [Sc]O[Sc]\nO (2c) [Sc]O[Sc]", "cif_p1": "data_ScAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAuO3\n_chemical_formula_sum 'Sc1 Au1 O3'\n_cell_volume 70.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuO3Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.238, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04293", "zmatrix": "Al\nPd 1 3.0\nS 1 2.4 2 58\nO 2 2.1 1 45 3 -139\nO 3 2.2 2 53 4 -84", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O][Al]([S])([S])[O]\nS (1b) [O][Pd@]12[Al]3[S@]42[Al]1[Pd@@]34[O]\nO (1c) [O][Pd]O[Pd][O].[Al].[Al]\nPd (1d) [O][Pd]([S])([S])([O])([O])[O]\nO (1d) [Pd]O[Pd]([S])[S]", "cif_p1": "data_AlPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlPdSO2\n_chemical_formula_sum 'Al1 Pd1 S1 O2'\n_cell_volume 74.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.4 0.0 0.0 1.0\n Pd Pd1 1 0.54 0.5 0.5 1.0\n S S2 1 0.14 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AlO2PdS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAl\n0.40 0.00 0.00\nPd\n0.54 0.50 0.50\nS\n0.14 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.9470000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04295", "zmatrix": "Mn\nAu 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Au].[Au]\nN (1c) [Au][N][Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au](F)(F)([O])([O])[N]", "cif_p1": "data_MnAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAuNOF\n_chemical_formula_sum 'Mn1 Au1 N1 O1 F1'\n_cell_volume 75.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFMnNO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMn\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23099999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04298", "zmatrix": "Zn\nCu 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nZn (1b) [O][Zn]([O])([O])([O])([O])[O]\nO (1b) [Zn]O[Zn]\nO (2c) [Zn]O[Zn]", "cif_p1": "data_ZnCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCuO3\n_chemical_formula_sum 'Zn1 Cu1 O3'\n_cell_volume 57.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuO3Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.309, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04305", "zmatrix": "Ba\nSn 1 4.0\nN 1 2.3 2 55\nO 1 2.3 2 55 3 121\nO 1 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sn]\nN (1b) [Ba][N][Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[O].[O]", "cif_p1": "data_BaSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSnNO2\n_chemical_formula_sum 'Ba1 Sn1 N1 O2'\n_cell_volume 100.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaNO2Sn", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.12, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04314", "zmatrix": "Zr\nRu 1 3.2\nS 2 2.3 1 52\nO 1 2.2 2 45 3 -150\nO 1 1.9 4 96 3 118", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O][Ru]([S])([S])[O]\nS (1b) [O][Zr@]12[Ru]3[S@]42[Ru]1[Zr@@]34[O]\nO (1c) [O][Zr]O[Zr][O].[Ru].[Ru]\nO (1d) O=[Zr]\nZr (1d) [O][Zr]([S])([S])([O])[O]", "cif_p1": "data_ZrRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrRuSO2\n_chemical_formula_sum 'Zr1 Ru1 S1 O2'\n_cell_volume 89.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.53 0.5 0.5 1.0\n Ru Ru0 1 0.42 0.0 0.0 1.0\n S S2 1 0.26 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "O2RuSZr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nZr\n0.53 0.50 0.50\nRu\n0.42 0.00 0.00\nS\n0.26 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.519, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04318", "zmatrix": "Ca\nPt 1 3.5\nN 2 2.1 1 47\nN 2 2.1 1 47 3 141\nN 2 2.1 4 79 3 -79", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nPt (1b) [N][Pt]([N])([N])([N])([N])[N]\nN (1b) [Pt][N][Pt]([N])([N])([N])[N]\nN (2c) [N][Pt][N@]12[Ca][N@]([Ca]1)[Pt]2", "cif_p1": "data_CaPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPtN3\n_chemical_formula_sum 'Ca1 Pt1 N3'\n_cell_volume 65.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.05 0.0 0.0 1.0\n Pt Pt1 1 0.55 0.5 0.5 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "CaN3Pt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.05 0.00 0.00\nPt\n0.55 0.50 0.50\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.525, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04320", "zmatrix": "Cd\nSb 1 3.3\nN 2 2.1 1 45\nN 2 2.1 1 45 3 155\nO 2 2.0 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N][Cd]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Sb]([N])[N].[O][Sb].[N]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nN (2c) [O][Sb][N]([Sb][O])([Cd])[Cd]", "cif_p1": "data_CdSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSbN2O\n_chemical_formula_sum 'Cd1 Sb1 N2 O1'\n_cell_volume 70.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.15 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CdN2OSb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.15 0.00 0.00\nSb\n0.51 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.875, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04322", "zmatrix": "Cu\nPb 1 3.5\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[Cu].[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu](F)(F)([O])([O])[O]", "cif_p1": "data_CuPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPbO2F\n_chemical_formula_sum 'Cu1 Pb1 O2 F1'\n_cell_volume 62.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFO2Pb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCu\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8380000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04325", "zmatrix": "Hf\nHg 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nN (1b) [Hf][N][Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_HfHgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfHgNO2\n_chemical_formula_sum 'Hf1 Hg1 N1 O2'\n_cell_volume 73.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfHgNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6460000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04332", "zmatrix": "Si\nSb 1 3.5\nO 1 2.0 2 49\nO 1 1.7 3 98 2 131\nF 1 2.0 2 51 4 -65", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Si].[Si].[Sb].[Sb]\nO (1c) [Si]O[Si].[O].[O].[Sb].[Sb]\nSi (1d) [O][Si](F)(F)([O])[O].[O]\nO (1d) [O][Si].[Si]", "cif_p1": "data_SiSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiSbO2F\n_chemical_formula_sum 'Si1 Sb1 O2 F1'\n_cell_volume 65.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.55 0.5 0.5 1.0\n Sb Sb0 1 0.03 0.0 0.0 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "FO2SbSi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSi\n0.55 0.50 0.50\nSb\n0.03 0.00 0.00\nO\n0.47 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.7543786407766992, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04346", "zmatrix": "Al\nCr 1 3.2\nN 1 1.8 2 55\nN 1 1.8 3 90 2 -45\nO 1 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nCr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cr]\nO (1c) [Al]O[Al]\nAl (1d) [N][Al]([O])([O])([N])([N])[N]\nN (2e) [Al][N][Al]", "cif_p1": "data_AlCrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 3.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCrN2O\n_chemical_formula_sum 'Al1 Cr1 N2 O1'\n_cell_volume 49.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlCrN2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nAl\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.718, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04353", "zmatrix": "Sr\nHg 1 4.1\nO 1 2.4 2 54\nO 1 2.4 2 54 3 121\nO 1 2.4 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_SrHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 4.74\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHgO3\n_chemical_formula_sum 'Sr1 Hg1 O3'\n_cell_volume 106.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgO3Sr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04354", "zmatrix": "La\nHg 1 3.7\nN 2 2.2 1 47\nO 2 2.3 3 79 1 -56\nF 2 2.4 1 40 4 91", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La](F)(F)([O])([O])([O])([O])[N]\nF (1b) [Hg]O[La](O[Hg])F.[La]\nN (1c) [La][N]12[Hg]O[La]2O[Hg]1\nO (1d) [Hg]O[Hg].[F].[F]\nHg (1d) [N][Hg]([O])([O])[N].[F].[F]", "cif_p1": "data_LaHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaHgNOF\n_chemical_formula_sum 'La1 Hg1 N1 O1 F1'\n_cell_volume 85.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.09 0.0 0.0 1.0\n Hg Hg1 1 0.53 0.5 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.32 0.0 0.5 1.0\n", "composition": "FHgLaNO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.09 0.00 0.00\nHg\n0.53 0.50 0.50\nN\n0.44 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.32 0.00 0.50", "composition_energy": 0.5810000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04359", "zmatrix": "Ta\nPt 1 3.5\nO 1 2.0 2 55\nO 1 2.0 3 90 2 46\nO 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pt]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta]\nO (2c) [Ta]O[Ta]", "cif_p1": "data_TaPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaPtO3\n_chemical_formula_sum 'Ta1 Pt1 O3'\n_cell_volume 66.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 1.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3PtTa", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.51 0.50 0.50\nPt\n1.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.341, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04364", "zmatrix": "Te\nRh 1 3.3\nO 2 2.1 1 45\nO 2 2.1 1 45 3 154\nO 2 2.0 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [O][Te][O].[O].[O].[O].[O].[O].[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]([O])([O])([O])[O]\nO (2c) [O][Rh]O[Rh][O].[Te].[Te]", "cif_p1": "data_TeRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeRhO3\n_chemical_formula_sum 'Te1 Rh1 O3'\n_cell_volume 67.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.12 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n O O2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O3RhTe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTe\n0.12 0.00 0.00\nRh\n0.50 0.50 0.50\nO\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.631, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04366", "zmatrix": "Be\nAs 1 3.1\nN 1 1.8 2 55\nO 1 1.8 3 90 2 -45\nF 1 1.8 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) [Be]F.[Be]\nN (1c) [Be][N][Be]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be]F.[N].[N].[O].[F]", "cif_p1": "data_BeAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAsNOF\n_chemical_formula_sum 'Be1 As1 N1 O1 F1'\n_cell_volume 46.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsBeFNO", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5730000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04371", "zmatrix": "Na\nCd 1 3.3\nS 2 2.9 1 71\nO 2 2.2 1 45 3 -118\nO 2 2.2 3 51 4 96", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[S].[S]\nS (1b) [O][Cd]S([Cd][O])([Na])[Na]\nO (1c) [O][Cd]O[Cd][O].[Na].[Na]\nO (1d) [O][Cd](O[Cd]([S])[S])[O]\nCd (1d) [O][Cd]([S])([S])([O])([O])[O]", "cif_p1": "data_NaCdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCdSO2\n_chemical_formula_sum 'Na1 Cd1 S1 O2'\n_cell_volume 87.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.89 0.0 0.0 1.0\n Cd Cd1 1 0.67 0.5 0.5 1.0\n S S2 1 0.26 0.0 0.5 1.0\n O O3 1 0.73 0.5 0.0 1.0\n O O4 1 0.17 0.5 0.5 1.0\n", "composition": "CdNaO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNa\n0.89 0.00 0.00\nCd\n0.67 0.50 0.50\nS\n0.26 0.00 0.50\nO\n0.73 0.50 0.00\nO\n0.17 0.50 0.50", "composition_energy": 0.6520000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04372", "zmatrix": "Ca\nCu 1 3.4\nN 2 2.0 1 54\nN 2 2.0 1 54 3 122\nO 1 2.0 3 47 4 56", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N][Cu]([N])([N])[N]\nO (1b) [N][Ca]O[Ca].[N].[N].[N]\nCa (1b) [O][Ca][O].[N].[N].[N].[N]\nN (2c) [O][Ca][N]([Ca][O])([Cu])[Cu]", "cif_p1": "data_CaCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCuN2O\n_chemical_formula_sum 'Ca1 Cu1 N2 O1'\n_cell_volume 65.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.72 0.5 0.5 1.0\n Cu Cu0 1 0.25 0.0 0.0 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n O O4 1 0.22 0.5 0.5 1.0\n", "composition": "CaCuN2O", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.72 0.50 0.50\nCu\n0.25 0.00 0.00\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nO\n0.22 0.50 0.50", "composition_energy": 0.441, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04378", "zmatrix": "Sc\nOs 1 3.0\nN 2 2.0 1 46\nN 2 2.0 1 46 3 155\nO 1 2.1 4 70 3 -71", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N]\nSc (1b) [N][Sc]([O])([O])([N])([N])[N]\nO (1b) [Sc]O[Sc]([N])([N])([N])[N]\nN (2c) [O][Sc][N]([Sc][O])([Os])[Os]", "cif_p1": "data_ScOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScOsN2O\n_chemical_formula_sum 'Sc1 Os1 N2 O1'\n_cell_volume 66.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.53 0.5 0.5 1.0\n Os Os0 1 0.33 0.0 0.0 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OOsSc", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.53 0.50 0.50\nOs\n0.33 0.00 0.00\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.254, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04380", "zmatrix": "Ba\nHg 1 3.7\nO 2 2.2 1 55\nO 2 2.2 1 55 3 121\nO 2 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Hg]O[Hg]\nHg (1b) [O][Hg]([O])([O])([O])([O])[O]\nO (2c) [Hg]O[Hg]", "cif_p1": "data_BaHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHgO3\n_chemical_formula_sum 'Ba1 Hg1 O3'\n_cell_volume 79.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaHgO3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.929, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04390", "zmatrix": "Ga\nPd 1 3.1\nN 1 2.1 2 43\nN 1 2.1 2 43 3 174\nN 1 2.0 3 74 4 74", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Ga][N][Ga]([N])[N].[N].[N]\nGa (1b) [N][Ga]([N])[N].[N].[N].[N]\nN (2c) [N][Ga][N]([Ga][N])([Pd])[Pd]", "cif_p1": "data_GaPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPdN3\n_chemical_formula_sum 'Ga1 Pd1 N3'\n_cell_volume 62.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.6 0.5 0.5 1.0\n Pd Pd0 1 0.27 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n N N4 1 0.08 0.5 0.5 1.0\n", "composition": "GaN3Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.60 0.50 0.50\nPd\n0.27 0.00 0.00\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nN\n0.08 0.50 0.50", "composition_energy": 0.6699999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04391", "zmatrix": "Ba\nCd 1 4.2\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Ba].[Ba]\nN (1c) [Ba][N][Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[F].[F]", "cif_p1": "data_BaCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCdNOF\n_chemical_formula_sum 'Ba1 Cd1 N1 O1 F1'\n_cell_volume 116.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaCdFNO", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.51 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7710000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04394", "zmatrix": "Cd\nOs 1 3.4\nO 2 2.0 1 53\nO 2 2.0 1 53 3 124\nO 2 2.0 3 88 4 88", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cd]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (1b) [Os]O[Os]\nO (2c) [Os]O[Os].[Cd].[Cd]", "cif_p1": "data_CdOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdOsO3\n_chemical_formula_sum 'Cd1 Os1 O3'\n_cell_volume 61.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.03 0.0 0.0 1.0\n Os Os1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CdO3Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCd\n0.03 0.00 0.00\nOs\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.445, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04396", "zmatrix": "Na\nTl 1 3.3\nS 1 3.1 2 73\nO 1 2.3 2 45 3 -117\nO 1 2.2 3 47 4 96", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O][Tl]([S])[O].[S]\nS (1b) [Tl]S[Tl].[O][Na].[O][Na]\nO (1c) [O][Na].[O][Na].[O].[Tl].[Tl]\nO (1d) [Na]O[Na].[O].[O].[S].[S]\nNa (1d) [O][Na].[O].[O].[O].[S].[S]", "cif_p1": "data_NaTlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTlSO2\n_chemical_formula_sum 'Na1 Tl1 S1 O2'\n_cell_volume 88.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.66 0.5 0.5 1.0\n Tl Tl0 1 0.86 0.0 0.0 1.0\n S S2 1 0.18 0.0 0.5 1.0\n O O3 1 0.73 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "NaO2STl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nNa\n0.66 0.50 0.50\nTl\n0.86 0.00 0.00\nS\n0.18 0.00 0.50\nO\n0.73 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 1.104, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04399", "zmatrix": "Na\nSb 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sb]\nO (1b) [Na]O[Na]\nNa (1b) [O][Na].[N].[N].[N].[N].[O]\nN (2c) [Na][N][Na]", "cif_p1": "data_NaSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSbN2O\n_chemical_formula_sum 'Na1 Sb1 N2 O1'\n_cell_volume 74.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "N2NaOSb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.677, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04403", "zmatrix": "La\nTi 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La](F)(F)(F)(F)([O])([O])([O])([O])([N])([N])[N]\nF (1b) F[Ti].[Ti]\nN (1c) [Ti][N][Ti]\nTi (1d) [N][Ti](F)(F)([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_LaTiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTiNOF\n_chemical_formula_sum 'La1 Ti1 N1 O1 F1'\n_cell_volume 67.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaNOTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.00 0.00 0.00\nTi\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21300000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04404", "zmatrix": "Cr\nPd 1 3.0\nN 1 1.9 2 46\nN 1 1.9 2 46 3 155\nN 1 1.7 3 100 4 -99", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Cr][N][Cr]\nCr (1b) [N][Cr]([N])([N])([N])([N])[N]\nN (2c) [N][Cr][N]([Cr][N])([Pd])[Pd]", "cif_p1": "data_CrPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrPdN3\n_chemical_formula_sum 'Cr1 Pd1 N3'\n_cell_volume 56.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.52 0.5 0.5 1.0\n Pd Pd0 1 0.18 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n N N4 1 0.95 0.5 0.5 1.0\n", "composition": "CrN3Pd", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.52 0.50 0.50\nPd\n0.18 0.00 0.00\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nN\n0.95 0.50 0.50", "composition_energy": 0.27, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04407", "zmatrix": "Ta\nIn 1 3.4\nN 1 2.1 2 46\nO 1 2.1 2 49 3 144\nO 1 1.9 4 96 3 100", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N][In]([O])[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Ta][N]([Ta][O])([In])[In]\nO (1c) O1[Ta]2[In][Ta]1[In]2\nTa (1d) [N][Ta]([O])([O])([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaInNO2\n_chemical_formula_sum 'Ta1 In1 N1 O2'\n_cell_volume 69.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.53 0.5 0.5 1.0\n In In0 1 0.12 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "InNO2Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.53 0.50 0.50\nIn\n0.12 0.00 0.00\nN\n0.44 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.869, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04436", "zmatrix": "Al\nRu 1 3.0\nN 1 2.0 2 45\nN 1 2.0 2 45 3 161\nN 2 1.7 3 110 4 -109", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nRu (1b) [N][Ru]([N])([N])([N])([N])[N]\nN (1b) [Ru][N][Ru]\nN (2c) [N][Ru][N]([Ru][N])([Al])[Al]", "cif_p1": "data_AlRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlRuN3\n_chemical_formula_sum 'Al1 Ru1 N3'\n_cell_volume 62.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.28 0.0 0.0 1.0\n Ru Ru1 1 0.52 0.5 0.5 1.0\n N N2 1 0.34 0.0 0.5 1.0\n N N3 1 0.34 0.5 0.0 1.0\n N N4 1 0.95 0.5 0.5 1.0\n", "composition": "AlN3Ru", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAl\n0.28 0.00 0.00\nRu\n0.52 0.50 0.50\nN\n0.34 0.00 0.50\nN\n0.34 0.50 0.00\nN\n0.95 0.50 0.50", "composition_energy": 0.768, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04437", "zmatrix": "Sc\nPd 1 3.1\nN 2 2.1 1 46\nN 2 2.1 1 46 3 159\nN 1 1.9 3 68 4 70", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])[N]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]([N])([N])([N])[N]\nN (2c) [N][Sc][N]([Sc][N])([Pd])[Pd]", "cif_p1": "data_ScPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScPdN3\n_chemical_formula_sum 'Sc1 Pd1 N3'\n_cell_volume 70.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.49 0.5 0.5 1.0\n Pd Pd0 1 0.24 0.0 0.0 1.0\n N N2 1 0.3 0.0 0.5 1.0\n N N3 1 0.3 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "N3PdSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.49 0.50 0.50\nPd\n0.24 0.00 0.00\nN\n0.30 0.00 0.50\nN\n0.30 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.274, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04442", "zmatrix": "Ta\nHg 1 3.6\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hg]\nTa (1b) [N][Ta]([N])([N])([N])([N])[N]\nN (3c) [Ta][N][Ta]", "cif_p1": "data_TaHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaHgN3\n_chemical_formula_sum 'Ta1 Hg1 N3'\n_cell_volume 71.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3Ta", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTa\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.673, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04443", "zmatrix": "K\nCu 1 3.4\nO 2 1.9 1 54\nO 2 1.9 1 54 3 123\nO 2 2.0 4 88 3 -88", "atoms_params": {}, "local_env": "P4mm\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Cu]O[Cu]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) [K][Cu]O[Cu][K]", "cif_p1": "data_KCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCuO3\n_chemical_formula_sum 'K1 Cu1 O3'\n_cell_volume 59.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.52 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CuKO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nCu\n0.52 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.22, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04449", "zmatrix": "V\nPt 1 3.5\nS 2 2.2 1 44\nO 2 2.2 1 43 3 166\nO 2 2.3 4 75 3 -76", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O][V]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Pt]S([Pt][O])([V])[V]\nO (1c) [O][Pt]O[Pt][O].[V].[V]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]\nO (1d) [Pt]O[Pt]([S])([S])([O])[O]", "cif_p1": "data_VPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPtSO2\n_chemical_formula_sum 'V1 Pt1 S1 O2'\n_cell_volume 81.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.16 0.0 0.0 1.0\n Pt Pt1 1 0.53 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2PtSV", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nV\n0.16 0.00 0.00\nPt\n0.53 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.49, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04450", "zmatrix": "Al\nV 1 3.3\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [O][V]([O])([O])([O])([O])[O]\nAl (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Al]\nO (3d) [V]O[V]", "cif_p1": "data_AlVO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlVO3\n_chemical_formula_sum 'Al1 V1 O3'\n_cell_volume 56.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlO3V", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7010000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04452", "zmatrix": "Re\nAg 1 3.8\nS 2 2.2 1 54\nO 2 2.2 1 54 3 121\nO 2 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Re]\nS (1b) [Ag]S[Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [O][Ag]([S])([S])([O])([O])[O]", "cif_p1": "data_ReAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAgSO2\n_chemical_formula_sum 'Re1 Ag1 S1 O2'\n_cell_volume 82.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgO2ReS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRe\n0.00 0.00 0.00\nAg\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.496, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04457", "zmatrix": "Be\nAl 1 3.2\nO 2 1.8 1 55\nO 2 1.8 3 90 1 -45\nO 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Al]O[Al]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (2c) [Al]O[Al]", "cif_p1": "data_BeAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAlO3\n_chemical_formula_sum 'Be1 Al1 O3'\n_cell_volume 48.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlBeO3", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.77, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04458", "zmatrix": "Pt\nAu 1 3.1\nN 1 2.1 2 43\nN 1 2.1 2 43 3 175\nO 1 1.9 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N][Au]([N])([N])[N]\nPt (1b) [N][Pt]([O])([O])([N])([N])[N]\nO (1b) [Pt]O[Pt]([N])([N])([N])[N]\nN (2c) [O][Pt][N]([Pt][O])([Au])[Au]", "cif_p1": "data_PtAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtAuN2O\n_chemical_formula_sum 'Pt1 Au1 N2 O1'\n_cell_volume 68.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.38 0.5 0.5 1.0\n Au Au0 1 0.1 0.0 0.0 1.0\n N N2 1 0.26 0.0 0.5 1.0\n N N3 1 0.26 0.5 0.0 1.0\n O O4 1 0.85 0.5 0.5 1.0\n", "composition": "AuN2OPt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nPt\n0.38 0.50 0.50\nAu\n0.10 0.00 0.00\nN\n0.26 0.00 0.50\nN\n0.26 0.50 0.00\nO\n0.85 0.50 0.50", "composition_energy": 0.317, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04460", "zmatrix": "K\nHg 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Hg].[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg](F)(F)([O])([O])[O]", "cif_p1": "data_KHgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KHgO2F\n_chemical_formula_sum 'K1 Hg1 O2 F1'\n_cell_volume 86.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgKO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5900000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04465", "zmatrix": "Li\nLa 1 4.0\nN 2 2.3 1 54\nO 2 2.3 1 54 3 121\nO 2 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [La][N][La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LiLaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiLaNO2\n_chemical_formula_sum 'Li1 La1 N1 O2'\n_cell_volume 97.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n La La1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LaLiNO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLi\n0.00 0.00 0.00\nLa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.231, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04470", "zmatrix": "Zn\nRe 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N][Re]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nZn (1b) [N][Zn]([N])([N])([N])([N])[N]\nN (3c) [Zn][N][Zn]", "cif_p1": "data_ZnReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnReN3\n_chemical_formula_sum 'Zn1 Re1 N3'\n_cell_volume 53.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3ReZn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.397, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04471", "zmatrix": "Cs\nAu 1 3.9\nO 2 2.2 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.2 3 90 1 44", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) F[Cs].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Au].[Au]\nO (1c) [Au]O[Au]\nO (1d) [Au]O[Au]\nAu (1d) [O][Au](F)(F)([O])([O])[O]", "cif_p1": "data_CsAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAuO2F\n_chemical_formula_sum 'Cs1 Au1 O2 F1'\n_cell_volume 88.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuCsFO2", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.254, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04475", "zmatrix": "Bi\nIr 1 3.7\nS 2 2.2 1 46\nO 2 2.2 1 45 3 149\nO 2 2.3 4 77 3 -78", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [S][Bi][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ir]S([Ir][O])([Bi])[Bi]\nO (1c) [O][Ir]O[Ir][O].[Bi].[Bi]\nO (1d) [Ir]O[Ir]([S])([S])([O])[O]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_BiIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiIrSO2\n_chemical_formula_sum 'Bi1 Ir1 S1 O2'\n_cell_volume 82.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.08 0.0 0.0 1.0\n Ir Ir1 1 0.54 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BiIrO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBi\n0.08 0.00 0.00\nIr\n0.54 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.9850000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04479", "zmatrix": "In\nIr 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[In]\nO (1c) [Ir]O[Ir]\nIr (1d) [N][Ir]([O])([O])([N])([N])[N]\nN (2e) [Ir][N][Ir]", "cif_p1": "data_InIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InIrN2O\n_chemical_formula_sum 'In1 Ir1 N2 O1'\n_cell_volume 61.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InIrN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIn\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8699999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04493", "zmatrix": "Ti\nRe 1 2.9\nN 2 2.0 1 46\nN 2 2.0 1 46 3 157\nO 1 1.7 3 108 4 -107", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [N][Re](=[N])([N])[N]\nTi (1b) [N][Ti]([O])([O])([N])([N])[N]\nO (1b) [Ti]O[Ti]\nN (2c) [O][Ti][N]([Ti][O])([Re])[Re]", "cif_p1": "data_TiReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiReN2O\n_chemical_formula_sum 'Ti1 Re1 N2 O1'\n_cell_volume 62.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.54 0.5 0.5 1.0\n Re Re0 1 0.37 0.0 0.0 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "N2OReTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.54 0.50 0.50\nRe\n0.37 0.00 0.00\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.281, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04495", "zmatrix": "W\nAu 1 3.8\nS 1 2.4 2 40\nO 1 2.2 2 55 3 145\nO 1 1.8 4 90 3 115", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [S][Au][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][W]S([W][O])([Au])[Au]\nO (1c) [O][W]O[W][O].[Au].[Au]\nW (1d) [O][W]([S])([S])([O])([O])[O]\nO (1d) [W]O[W]", "cif_p1": "data_WAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WAuSO2\n_chemical_formula_sum 'W1 Au1 S1 O2'\n_cell_volume 79.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.57 0.5 0.5 1.0\n Au Au0 1 0.04 0.0 0.0 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AuO2SW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nW\n0.57 0.50 0.50\nAu\n0.04 0.00 0.00\nS\n0.34 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.5, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04496", "zmatrix": "Ca\nAg 1 3.6\nN 2 2.2 1 42\nN 2 2.2 1 42 3 161\nN 2 2.1 4 70 3 -71", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N]\nN (1b) [Ag][N][Ag]([N])([N])([N])[N]\nAg (1b) [N][Ag]([N])([N])([N])([N])[N]\nN (2c) [N][Ag][N@]12[Ca][N@]([Ca]1)[Ag]2", "cif_p1": "data_CaAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAgN3\n_chemical_formula_sum 'Ca1 Ag1 N3'\n_cell_volume 69.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.11 0.0 0.0 1.0\n Ag Ag1 1 0.61 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n N N4 1 0.11 0.5 0.5 1.0\n", "composition": "AgCaN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.11 0.00 0.00\nAg\n0.61 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nN\n0.11 0.50 0.50", "composition_energy": 0.481, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04499", "zmatrix": "Sr\nCu 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) F[Sr]F.[N].[N].[N].[N].[O].[O].[O].[O].[F].[F]\nF (1b) F[Cu].[Cu]\nN (1c) [Cu][N][Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [N][Cu](F)(F)([O])([O])[N]", "cif_p1": "data_SrCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuNOF\n_chemical_formula_sum 'Sr1 Cu1 N1 O1 F1'\n_cell_volume 67.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFNOSr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSr\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.419, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04501", "zmatrix": "Sc\nCu 1 3.1\nN 2 1.9 1 47\nN 2 1.9 1 47 3 149\nO 2 1.9 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([O])([O])([N])([N])[N].[O].[O]\nO (1b) [Cu]O[Cu]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) O1[Sc][N]2([Cu]1)[Sc]O[Cu]2", "cif_p1": "data_ScCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuN2O\n_chemical_formula_sum 'Sc1 Cu1 N2 O1'\n_cell_volume 55.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.12 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CuN2OSc", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSc\n0.12 0.00 0.00\nCu\n0.50 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.222, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04502", "zmatrix": "Hf\nAg 1 4.0\nS 1 2.4 2 40\nO 1 2.2 3 91 2 -33\nO 1 2.5 3 65 2 59", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [S][Ag][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Hf]S([Hf][O])([Ag])[Ag]\nO (1c) [O][Hf]O[Hf][O].[Ag].[Ag]\nO (1d) [Hf]O[Hf]([S])[S]\nHf (1d) [O][Hf]([S])([S])([O])([O])[O]", "cif_p1": "data_HfAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAgSO2\n_chemical_formula_sum 'Hf1 Ag1 S1 O2'\n_cell_volume 87.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.57 0.5 0.5 1.0\n Ag Ag0 1 0.01 0.0 0.0 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgHfO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nHf\n0.57 0.50 0.50\nAg\n0.01 0.00 0.00\nS\n0.34 0.00 0.50\nO\n0.59 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.502, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04505", "zmatrix": "Li\nPt 1 3.1\nN 2 2.1 1 46\nO 2 2.0 3 96 1 114\nF 2 2.1 1 45 3 -158", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li]F.[N].[N].[O].[O].[O].[O].[F]\nF (1b) [O][Pt]F.[O][Pt].[Li].[Li]\nN (1c) [O][Pt][N]([Pt][O])([Li])[Li]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt](F)F", "cif_p1": "data_LiPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPtNOF\n_chemical_formula_sum 'Li1 Pt1 N1 O1 F1'\n_cell_volume 69.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.24 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N3 1 0.46 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.43 0.0 0.5 1.0\n", "composition": "FLiNOPt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLi\n0.24 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.46 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.43 0.00 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04510", "zmatrix": "Ca\nZn 1 3.4\nS 1 3.4 2 79\nO 1 2.3 2 45 3 -112\nO 1 2.2 3 42 4 96", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [S][Zn][S].[O].[O]\nS (1b) [O][Ca]S([Ca][O])([Zn])[Zn]\nO (1c) [O][Ca]O[Ca][O].[Zn].[Zn]\nO (1d) [O][Ca]O[Ca].[O].[S].[S]\nCa (1d) [O][Ca][O].[O].[O].[S].[S]", "cif_p1": "data_CaZnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZnSO2\n_chemical_formula_sum 'Ca1 Zn1 S1 O2'\n_cell_volume 89.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.59 0.5 0.5 1.0\n Zn Zn0 1 0.86 0.0 0.0 1.0\n S S2 1 0.03 0.0 0.5 1.0\n O O3 1 0.68 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "CaO2SZn", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.59 0.50 0.50\nZn\n0.86 0.00 0.00\nS\n0.03 0.00 0.50\nO\n0.68 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.756, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04512", "zmatrix": "In\nHg 1 3.3\nN 1 2.2 2 43\nN 1 2.2 2 43 3 179\nO 1 2.1 3 106 4 -105", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [N][Hg]([N])([N])[N]\nO (1b) [N][In]([N])[N].[O][In].[N]\nIn (1b) [N][In]([O])[N].[N].[N].[O]\nN (2c) [O][In][N]([In][O])([Hg])[Hg]", "cif_p1": "data_InHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InHgN2O\n_chemical_formula_sum 'In1 Hg1 N2 O1'\n_cell_volume 81.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.48 0.5 0.5 1.0\n Hg Hg0 1 0.19 0.0 0.0 1.0\n N N2 1 0.34 0.0 0.5 1.0\n N N3 1 0.34 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "HgInN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.48 0.50 0.50\nHg\n0.19 0.00 0.00\nN\n0.34 0.00 0.50\nN\n0.34 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 1.182, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04520", "zmatrix": "Ca\nRh 1 3.5\nN 2 2.1 1 46\nN 2 2.1 1 46 3 147\nN 2 2.2 3 77 4 77", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (1b) [Rh][N][Rh]\nN (2c) [N][Rh][N@]12[Ca][N@]([Ca]1)[Rh]2", "cif_p1": "data_CaRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaRhN3\n_chemical_formula_sum 'Ca1 Rh1 N3'\n_cell_volume 63.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.05 0.0 0.0 1.0\n Rh Rh1 1 0.55 0.5 0.5 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "CaN3Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.05 0.00 0.00\nRh\n0.55 0.50 0.50\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.498, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04528", "zmatrix": "Sc\nTi 1 3.5\nO 1 2.1 2 54\nO 1 2.0 3 91 2 -135\nF 1 2.1 2 55 3 121", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Sc].[Sc]\nO (1c) [Sc]O[Sc]\nSc (1d) [O][Sc](F)(F)([O])([O])[O]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScTiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTiO2F\n_chemical_formula_sum 'Sc1 Ti1 O2 F1'\n_cell_volume 69.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.5 0.5 1.0\n Ti Ti0 1 1.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2ScTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.50 0.50 0.50\nTi\n1.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.20600000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04537", "zmatrix": "Ir\nPb 1 3.4\nN 1 2.0 2 53\nO 1 2.0 2 48 3 134\nO 1 2.0 4 80 3 -88", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O][Pb][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [Ir][N][Ir].[Pb].[Pb]\nO (1c) [O][Ir]O[Ir][O].[Pb].[Pb]\nO (1d) [Ir]O[Ir]([O])[O]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_IrPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPbNO2\n_chemical_formula_sum 'Ir1 Pb1 N1 O2'\n_cell_volume 64.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.52 0.5 0.5 1.0\n Pb Pb0 1 0.06 0.0 0.0 1.0\n N N2 1 0.51 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "IrNO2Pb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.52 0.50 0.50\nPb\n0.06 0.00 0.00\nN\n0.51 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.925, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04539", "zmatrix": "Sc\nIn 1 3.2\nN 2 2.2 1 43\nO 1 2.1 2 48 3 164\nO 1 2.1 3 72 4 86", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N][In]([O])[N].[O]\nN (1b) [O][Sc][N]([Sc][O])([In])[In]\nO (1c) [O][Sc@]12O[Sc@]([In]1)([In]2)[O]\nSc (1d) [N][Sc]([O])([O])([O])([O])[N]\nO (1d) [Sc]O[Sc]([N])[N]", "cif_p1": "data_ScInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScInNO2\n_chemical_formula_sum 'Sc1 In1 N1 O2'\n_cell_volume 73.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.53 0.5 0.5 1.0\n In In0 1 0.22 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "InNO2Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.53 0.50 0.50\nIn\n0.22 0.00 0.00\nN\n0.37 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.8070000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04547", "zmatrix": "Zn\nSi 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Zn].[Zn]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn](F)(F)([O])([O])[N]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZnSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSiNOF\n_chemical_formula_sum 'Zn1 Si1 N1 O1 F1'\n_cell_volume 63.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSiZn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.438378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04551", "zmatrix": "Rb\nIr 1 4.0\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbIrNOF\n_chemical_formula_sum 'Rb1 Ir1 N1 O1 F1'\n_cell_volume 96.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrNORb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.292, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04559", "zmatrix": "Sc\nTa 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[Ta].[Ta]\nN (1c) [Ta][N][Ta]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_ScTaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTaNOF\n_chemical_formula_sum 'Sc1 Ta1 N1 O1 F1'\n_cell_volume 70.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOScTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.00 0.00 0.00\nTa\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.279, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04562", "zmatrix": "Fe\nCu 1 2.9\nN 1 1.9 2 51\nN 1 1.9 2 51 3 131\nN 2 1.9 3 56 4 61", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N][Fe]([N])([N])[N]\nN (1b) [Cu][N][Cu]([N])([N])([N])[N]\nCu (1b) [N][Cu]([N])([N])([N])([N])[N]\nN (2c) [N][Cu][N]([Cu][N])([Fe])[Fe]", "cif_p1": "data_FeCuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCuN3\n_chemical_formula_sum 'Fe1 Cu1 N3'\n_cell_volume 53.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.27 0.0 0.0 1.0\n Cu Cu1 1 0.59 0.5 0.5 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n N N4 1 0.07 0.5 0.5 1.0\n", "composition": "CuFeN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.27 0.00 0.00\nCu\n0.59 0.50 0.50\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nN\n0.07 0.50 0.50", "composition_energy": 0.22500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04567", "zmatrix": "Ca\nRh 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Rh]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [N][Ca][O].[N].[O].[F].[F]", "cif_p1": "data_CaRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaRhNOF\n_chemical_formula_sum 'Ca1 Rh1 N1 O1 F1'\n_cell_volume 83.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFNORh", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.47, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04568", "zmatrix": "Li\nTl 1 3.3\nS 1 2.4 2 59\nO 2 2.3 1 44 3 -145\nO 3 2.3 2 50 4 -82", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li][O].[O].[S].[S]\nS (1b) [O][Tl]S([Tl][O])([Li])[Li]\nO (1c) [O][Tl]O[Tl][O].[Li].[Li]\nTl (1d) [O][Tl]([O])[O].[O].[S].[S]\nO (1d) [Tl]O[Tl]([O])[O].[S].[S]", "cif_p1": "data_LiTlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTlSO2\n_chemical_formula_sum 'Li1 Tl1 S1 O2'\n_cell_volume 87.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.3 0.0 0.0 1.0\n Tl Tl1 1 0.54 0.5 0.5 1.0\n S S2 1 0.11 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "LiO2STl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLi\n0.30 0.00 0.00\nTl\n0.54 0.50 0.50\nS\n0.11 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 1.0990000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04574", "zmatrix": "Ti\nAl 1 3.1\nN 1 2.1 2 43\nO 1 1.7 3 105 2 111\nF 1 2.1 2 44 3 -168", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N][Al](F)(F)[N].[O].[O].[O].[O]\nF (1b) [O][Ti]([Al])[Al].[O][Ti]F\nN (1c) [O][Ti][N]([Ti][O])([Al])[Al]\nTi (1d) [N][Ti](F)(F)([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiAlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAlNOF\n_chemical_formula_sum 'Ti1 Al1 N1 O1 F1'\n_cell_volume 64.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.52 0.5 0.5 1.0\n Al Al0 1 0.19 0.0 0.0 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.41 0.0 0.5 1.0\n", "composition": "AlFNOTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.52 0.50 0.50\nAl\n0.19 0.00 0.00\nN\n0.39 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.41 0.00 0.50", "composition_energy": 0.7010000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04591", "zmatrix": "Ta\nZn 1 3.1\nN 2 2.0 1 45\nO 2 2.0 1 44 3 162\nO 2 2.1 4 77 3 -79", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Zn][N]([Zn][O])([Ta])[Ta]\nO (1c) [O][Zn]O[Zn][O].[Ta].[Ta]\nZn (1d) [N][Zn]([O])([O])([O])([O])[N]\nO (1d) [Zn]O[Zn]([O])([O])([N])[N]", "cif_p1": "data_TaZnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaZnNO2\n_chemical_formula_sum 'Ta1 Zn1 N1 O2'\n_cell_volume 59.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.38 0.0 0.0 1.0\n Zn Zn1 1 0.72 0.5 0.5 1.0\n N N2 1 0.62 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "NO2TaZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTa\n0.38 0.00 0.00\nZn\n0.72 0.50 0.50\nN\n0.62 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.394, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04594", "zmatrix": "La\nCr 1 4.1\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[La].[La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [O][La](F)(F)([O])([O])[O]", "cif_p1": "data_LaCrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCrO2F\n_chemical_formula_sum 'La1 Cr1 O2 F1'\n_cell_volume 101.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFLaO2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.51 0.50 0.50\nCr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.202, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04596", "zmatrix": "Rb\nCu 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Rb].[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbCuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCuO2F\n_chemical_formula_sum 'Rb1 Cu1 O2 F1'\n_cell_volume 98.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFO2Rb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21499999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04604", "zmatrix": "Zr\nTi 1 3.1\nS 2 2.3 1 58\nO 2 2.1 1 46 3 -129\nO 2 2.5 3 67 4 91", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O][Zr]([S])([S])[O]\nS (1b) [O][Ti@]12[Zr]3[S@@]42[Zr]1[Ti@@]34[O]\nO (1c) [O][Ti@]12O[Ti@]([Zr]1)([Zr]2)[O]\nTi (1d) [O][Ti]([S])([S])([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_ZrTiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTiSO2\n_chemical_formula_sum 'Zr1 Ti1 S1 O2'\n_cell_volume 76.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.8 0.0 0.0 1.0\n Ti Ti1 1 0.63 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "O2STiZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.80 0.00 0.00\nTi\n0.63 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.48000000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04617", "zmatrix": "La\nV 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La](F)(F)(F)(F)([O])([O])([O])([O])([O])([O])[O]\nF (1b) F[V].[V]\nO (1c) [V]O[V]\nV (1d) [O][V](F)(F)([O])([O])[O]\nO (1d) [V]O[V]", "cif_p1": "data_LaVO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaVO2F\n_chemical_formula_sum 'La1 V1 O2 F1'\n_cell_volume 70.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaO2V", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.203, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04632", "zmatrix": "Re\nOs 1 3.5\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Re].[Re]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReOsNOF\n_chemical_formula_sum 'Re1 Os1 N1 O1 F1'\n_cell_volume 63.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOOsRe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28200000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04636", "zmatrix": "Zr\nPt 1 3.1\nN 2 2.1 1 44\nO 1 2.0 3 107 2 99\nF 1 2.2 4 75 2 45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N][Pt][N].[F].[F]\nF (1b) [O][Zr]1[Pt][Zr]([Pt]1)([O])F\nN (1c) [O][Zr][N]([Zr][O])([Pt])[Pt]\nZr (1d) [N][Zr](F)(F)([O])([O])[N]\nO (1d) [N][Zr](O[Zr](F)F)[N]", "cif_p1": "data_ZrPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPtNOF\n_chemical_formula_sum 'Zr1 Pt1 N1 O1 F1'\n_cell_volume 74.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.47 0.5 0.5 1.0\n Pt Pt0 1 0.23 0.0 0.0 1.0\n N N3 1 0.32 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.6 0.0 0.5 1.0\n", "composition": "FNOPtZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.47 0.50 0.50\nPt\n0.23 0.00 0.00\nN\n0.32 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.60 0.00 0.50", "composition_energy": 0.328, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04639", "zmatrix": "V\nW 1 3.0\nO 1 2.0 2 46\nO 1 2.0 2 46 3 -155\nO 1 1.9 3 96 4 96", "atoms_params": {}, "local_env": "P4mm\nW (1a) [O][W]([O])([O])[O].[O].[O].[O].[O]\nV (1b) [O][V]([O])([O])([O])([O])[O]\nO (1b) [V]O[V]\nO (2c) [O][V@]12O[V@]([W]1)([W]2)[O]", "cif_p1": "data_VWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VWO3\n_chemical_formula_sum 'V1 W1 O3'\n_cell_volume 61.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.59 0.5 0.5 1.0\n W W0 1 0.87 0.0 0.0 1.0\n O O2 1 0.65 0.0 0.5 1.0\n O O3 1 0.65 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n", "composition": "O3VW", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.59 0.50 0.50\nW\n0.87 0.00 0.00\nO\n0.65 0.00 0.50\nO\n0.65 0.50 0.00\nO\n0.11 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04661", "zmatrix": "Sr\nGa 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ga]O[Ga]\nGa (1b) [O][Ga]([O])[O].[O].[O].[O]\nO (2c) [Ga]O[Ga]", "cif_p1": "data_SrGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGaO3\n_chemical_formula_sum 'Sr1 Ga1 O3'\n_cell_volume 62.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaO3Sr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8300000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04671", "zmatrix": "Be\nV 1 3.0\nS 1 2.1 2 50\nO 1 2.1 2 45 3 153\nO 2 1.7 4 99 3 116", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [S][Be][S].[O].[O]\nS (1b) [O][V]S([V][O])([Be])[Be]\nO (1c) [O][V]O[V][O].[Be].[Be]\nO (1d) O=[V]\nV (1d) [O][V]([S])([S])([O])[O]", "cif_p1": "data_BeVSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeVSO2\n_chemical_formula_sum 'Be1 V1 S1 O2'\n_cell_volume 73.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.37 0.0 0.0 1.0\n V V1 1 0.52 0.5 0.5 1.0\n S S2 1 0.27 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.92 0.5 0.5 1.0\n", "composition": "BeO2SV", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBe\n0.37 0.00 0.00\nV\n0.52 0.50 0.50\nS\n0.27 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.92 0.50 0.50", "composition_energy": 0.495, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04678", "zmatrix": "Hg\nBi 1 4.0\nS 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Bi]\nS (1b) [Hg]S[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg]([S])([S])([O])([O])[O]", "cif_p1": "data_HgBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgBiSO2\n_chemical_formula_sum 'Hg1 Bi1 S1 O2'\n_cell_volume 95.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.51 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiHgO2S", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nHg\n0.51 0.50 0.50\nBi\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.2970000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04679", "zmatrix": "Sr\nY 1 3.8\nN 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Y]\nN (1b) [Sr][N][Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [N][Sr][O].[N].[O].[O].[O]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrYNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrYNO2\n_chemical_formula_sum 'Sr1 Y1 N1 O2'\n_cell_volume 85.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Y Y0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2SrY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.51 0.50 0.50\nY\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.496, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04680", "zmatrix": "In\nHg 1 3.7\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[In]\nO (1b) [Hg]O[Hg]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [Hg][N][Hg]", "cif_p1": "data_InHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InHgN2O\n_chemical_formula_sum 'In1 Hg1 N2 O1'\n_cell_volume 77.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgInN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.182, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04686", "zmatrix": "Na\nY 1 3.8\nN 2 2.3 1 40\nN 2 2.3 1 40 3 165\nO 1 2.0 3 55 4 60", "atoms_params": {}, "local_env": "P4mm\nY (1a) [N][Y]([N])([N])[N]\nO (1b) [Na]O[Na].[N].[N].[N].[N]\nNa (1b) [O][Na].[N].[N].[N].[N].[O]\nN (2c) [Na]O[Y](N=[Y])O[Na]", "cif_p1": "data_NaYN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaYN2O\n_chemical_formula_sum 'Na1 Y1 N2 O1'\n_cell_volume 70.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.65 0.5 0.5 1.0\n Y Y0 1 0.06 0.0 0.0 1.0\n N N2 1 0.3 0.0 0.5 1.0\n N N3 1 0.3 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "N2NaOY", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.65 0.50 0.50\nY\n0.06 0.00 0.00\nN\n0.30 0.00 0.50\nN\n0.30 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.3, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04687", "zmatrix": "In\nFe 1 3.3\nS 2 2.3 1 66\nO 2 2.1 1 48 3 -117\nO 2 2.3 3 66 4 95", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O][In]([S])[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [O][Fe]S([Fe][O])([In])[In].[In].[In]\nO (1c) [O][Fe]O[Fe][O].[In].[In]\nO (1d) [Fe]O[Fe]([S])[S]\nFe (1d) [O][Fe]([S])([S])([O])([O])[O]", "cif_p1": "data_InFeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InFeSO2\n_chemical_formula_sum 'In1 Fe1 S1 O2'\n_cell_volume 72.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.93 0.0 0.0 1.0\n Fe Fe1 1 0.58 0.5 0.5 1.0\n S S2 1 0.36 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "FeInO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.93 0.00 0.00\nFe\n0.58 0.50 0.50\nS\n0.36 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 1.006, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04688", "zmatrix": "Mo\nAu 1 3.1\nN 1 2.1 2 45\nN 1 2.1 2 45 3 164\nO 1 1.8 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N][Au]([N])([N])[N]\nO (1b) [Mo]O[Mo]\nMo (1b) [N][Mo]([O])([O])([N])([N])[N]\nN (2c) [O][Mo][N]([Mo][O])([Au])[Au]", "cif_p1": "data_MoAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoAuN2O\n_chemical_formula_sum 'Mo1 Au1 N2 O1'\n_cell_volume 69.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.37 0.5 0.5 1.0\n Au Au0 1 0.09 0.0 0.0 1.0\n N N2 1 0.28 0.0 0.5 1.0\n N N3 1 0.28 0.5 0.0 1.0\n O O4 1 0.81 0.5 0.5 1.0\n", "composition": "AuMoN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMo\n0.37 0.50 0.50\nAu\n0.09 0.00 0.00\nN\n0.28 0.00 0.50\nN\n0.28 0.50 0.00\nO\n0.81 0.50 0.50", "composition_energy": 0.29300000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04692", "zmatrix": "Re\nB 1 2.9\nN 2 1.7 1 55\nN 2 1.7 3 90 1 -45\nN 2 1.7 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N][Re]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nB (1b) [N][B]([N])([N])[N].[N].[N]\nN (3c) [B][N][B]", "cif_p1": "data_ReBN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.36\n_cell_length_b 3.36\n_cell_length_c 3.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReBN3\n_chemical_formula_sum 'Re1 B1 N3'\n_cell_volume 37.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BN3Re", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nRe\n0.00 0.00 0.00\nB\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.453, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04694", "zmatrix": "Be\nAs 1 3.1\nO 1 1.8 2 55\nO 1 1.8 3 90 2 -45\nF 1 1.8 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) [Be]F.[Be]\nO (1c) [Be]O[Be]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be][O].[O].[O].[F].[F]", "cif_p1": "data_BeAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAsO2F\n_chemical_formula_sum 'Be1 As1 O2 F1'\n_cell_volume 45.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsBeFO2", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5640000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04697", "zmatrix": "Ba\nPt 1 4.0\nN 1 2.3 2 55\nN 1 2.3 3 90 2 -45\nN 1 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pt]\nN (1b) [Ba][N][Ba]\nBa (1b) [N][Ba][N].[N].[N].[N].[N]\nN (2c) [Ba][N][Ba]", "cif_p1": "data_BaPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPtN3\n_chemical_formula_sum 'Ba1 Pt1 N3'\n_cell_volume 95.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaN3Pt", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.651, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04701", "zmatrix": "Ag\nAs 1 3.4\nN 2 1.9 1 54\nN 2 1.9 1 54 3 121\nO 2 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ag]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [As][N][As]", "cif_p1": "data_AgAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgAsN2O\n_chemical_formula_sum 'Ag1 As1 N2 O1'\n_cell_volume 57.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n As As1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgAsN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAg\n0.00 0.00 0.00\nAs\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5429999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04710", "zmatrix": "Zr\nPb 1 3.3\nN 2 2.2 1 43\nN 2 2.2 1 43 3 177\nO 2 2.0 3 106 4 -106", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])[N]\nO (1b) [N][Pb]([N])([N])[N].[O][Pb]\nPb (1b) [N][Pb]([O])([N])[N].[N].[O]\nN (2c) [O][Pb][N]([Pb][O])([Zr])[Zr]", "cif_p1": "data_ZrPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPbN2O\n_chemical_formula_sum 'Zr1 Pb1 N2 O1'\n_cell_volume 80.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.11 0.0 0.0 1.0\n Pb Pb1 1 0.42 0.5 0.5 1.0\n N N2 1 0.27 0.0 0.5 1.0\n N N3 1 0.27 0.5 0.0 1.0\n O O4 1 0.9 0.5 0.5 1.0\n", "composition": "N2OPbZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZr\n0.11 0.00 0.00\nPb\n0.42 0.50 0.50\nN\n0.27 0.00 0.50\nN\n0.27 0.50 0.00\nO\n0.90 0.50 0.50", "composition_energy": 0.9299999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04711", "zmatrix": "Be\nAl 1 3.2\nN 2 1.8 1 55\nO 2 1.8 3 90 1 -45\nO 2 1.8 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Al][N][Al]\nO (1c) [Al]O[Al]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al]([O])([O])([O])([O])[N]", "cif_p1": "data_BeAlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAlNO2\n_chemical_formula_sum 'Be1 Al1 N1 O2'\n_cell_volume 50.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlBeNO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nBe\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7790000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04712", "zmatrix": "Ti\nIn 1 3.2\nN 1 2.0 2 46\nN 1 2.0 2 46 3 151\nO 1 1.8 3 100 4 -99", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N][In]([N])[N].[N].[O].[O].[O].[O]\nTi (1b) [N][Ti]([O])([O])([N])([N])[N]\nO (1b) [Ti]O[Ti]\nN (2c) [O][Ti][N]([Ti][O])([In])[In]", "cif_p1": "data_TiInN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiInN2O\n_chemical_formula_sum 'Ti1 In1 N2 O1'\n_cell_volume 64.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.52 0.5 0.5 1.0\n In In0 1 0.15 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "InN2OTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.52 0.50 0.50\nIn\n0.15 0.00 0.00\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.8140000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04717", "zmatrix": "Zr\nW 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [O][Zr]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nW (1b) [O][W]([O])([O])([O])([O])[O]\nO (1b) [W]O[W]\nO (2c) [W]O[W]", "cif_p1": "data_ZrWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrWO3\n_chemical_formula_sum 'Zr1 W1 O3'\n_cell_volume 64.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 1.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3WZr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZr\n1.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.316, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04735", "zmatrix": "Cd\nGa 1 3.7\nN 1 2.1 2 55\nO 1 2.1 2 55 3 120\nO 1 2.1 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ga]\nN (1b) [Cd][N][Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [N][Cd]([O])([O])([O])([O])[N]", "cif_p1": "data_CdGaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGaNO2\n_chemical_formula_sum 'Cd1 Ga1 N1 O2'\n_cell_volume 77.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdGaNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.50 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8320000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04740", "zmatrix": "Nb\nGa 1 3.7\nO 2 2.0 1 67\nO 2 2.0 3 88 1 -66\nO 2 1.9 1 48 3 -131", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [O][Nb]([O])([O])[O].[O].[O].[O].[O]\nGa (1b) [O][Ga]([O])[O].[O].[O].[O]\nO (1b) [O][Ga]([O])[O].[O][Ga].[O]\nO (2c) [O][Ga](O[Ga]([Nb])[O])[Nb]", "cif_p1": "data_NbGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbGaO3\n_chemical_formula_sum 'Nb1 Ga1 O3'\n_cell_volume 59.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.06 0.0 0.0 1.0\n Ga Ga1 1 0.69 0.5 0.5 1.0\n O O2 1 0.79 0.0 0.5 1.0\n O O3 1 0.79 0.5 0.0 1.0\n O O4 1 0.21 0.5 0.5 1.0\n", "composition": "GaNbO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNb\n0.06 0.00 0.00\nGa\n0.69 0.50 0.50\nO\n0.79 0.00 0.50\nO\n0.79 0.50 0.00\nO\n0.21 0.50 0.50", "composition_energy": 0.6540000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04742", "zmatrix": "V\nOs 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[V]\nOs (1b) [N][Os]([O])([O])([N])([N])[N]\nO (1b) [Os]O[Os]\nN (2c) [Os][N][Os]", "cif_p1": "data_VOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOsN2O\n_chemical_formula_sum 'V1 Os1 N2 O1'\n_cell_volume 58.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OOsV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.251, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04746", "zmatrix": "Co\nAg 1 3.2\nS 1 2.3 2 69\nO 1 2.0 2 50 3 -109\nO 1 2.2 3 63 4 91", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O][Ag]([S])([S])[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Co]S([Co][O])([Ag])[Ag]\nO (1c) [Co]O[Co].[Ag].[Ag]\nO (1d) [Co]O[Co]([S])[S]\nCo (1d) [O][Co]([S])([S])([O])([O])[O]", "cif_p1": "data_CoAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAgSO2\n_chemical_formula_sum 'Co1 Ag1 S1 O2'\n_cell_volume 67.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.59 0.5 0.5 1.0\n Ag Ag0 1 0.94 0.0 0.0 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "AgCoO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCo\n0.59 0.50 0.50\nAg\n0.94 0.00 0.00\nS\n0.34 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.444, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04749", "zmatrix": "Co\nRe 1 3.0\nS 1 2.3 2 51\nO 1 2.1 2 45 3 147\nO 2 1.8 4 91 3 116", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O][Co]([S])([S])[O]\nS (1b) [O][Re@]12[Co]3[S@]42[Co]1[Re@@]34[O]\nO (1c) [Co]O[Co].O=[Re].O=[Re]\nRe (1d) [O][Re]([S])([S])([O])([O])[O]\nO (1d) [Re]O[Re]([S])[S]", "cif_p1": "data_CoReSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoReSO2\n_chemical_formula_sum 'Co1 Re1 S1 O2'\n_cell_volume 73.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.47 0.0 0.0 1.0\n Re Re1 1 0.49 0.5 0.5 1.0\n S S2 1 0.25 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.92 0.5 0.5 1.0\n", "composition": "CoO2ReS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCo\n0.47 0.00 0.00\nRe\n0.49 0.50 0.50\nS\n0.25 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.92 0.50 0.50", "composition_energy": 0.47400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04759", "zmatrix": "Li\nW 1 3.0\nN 1 1.7 2 54\nN 1 1.7 2 54 3 121\nN 1 1.7 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nLi (1b) [Li][N].[N].[N].[N].[N].[N]\nN (1b) [Li][N][Li]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 3.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiWN3\n_chemical_formula_sum 'Li1 W1 N3'\n_cell_volume 42.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN3W", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nLi\n0.51 0.50 0.50\nW\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29900000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04760", "zmatrix": "Re\nPb 1 4.6\nS 1 2.3 2 54\nO 2 2.4 1 78 3 163\nO 2 2.1 3 38 1 86", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O][Re]([S])([S])[O]\nS (1b) [O][Pb]S([Pb][O])([Re])[Re]\nO (1c) [Re]O[Re].[O][Pb].[O][Pb]\nPb (1d) [O][Pb]([O])([O])[O].[S].[S]\nO (1d) [Pb]O[Pb]([S])([O])[O].[S]", "cif_p1": "data_RePbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RePbSO2\n_chemical_formula_sum 'Re1 Pb1 S1 O2'\n_cell_volume 94.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.02 0.0 0.0 1.0\n Pb Pb1 1 0.73 0.5 0.5 1.0\n S S2 1 0.09 0.0 0.5 1.0\n O O3 1 0.93 0.5 0.0 1.0\n O O4 1 0.27 0.5 0.5 1.0\n", "composition": "O2PbReS", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRe\n0.02 0.00 0.00\nPb\n0.73 0.50 0.50\nS\n0.09 0.00 0.50\nO\n0.93 0.50 0.00\nO\n0.27 0.50 0.50", "composition_energy": 1.1230000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04762", "zmatrix": "Be\nZn 1 2.9\nO 1 2.0 2 45\nO 2 1.8 3 105 1 -96\nF 1 2.0 2 45 3 169", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [O][Be][O].[F].[F]\nF (1b) [Be]F.[O][Zn].[O][Zn].[Be]\nO (1c) [Be]O[Be].[O][Zn].[O][Zn]\nZn (1d) [O][Zn](F)(F)([O])([O])[O]\nO (1d) [Zn]O[Zn](F)(F)([O])[O]", "cif_p1": "data_BeZnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeZnO2F\n_chemical_formula_sum 'Be1 Zn1 O2 F1'\n_cell_volume 59.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.69 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n F F2 1 0.63 0.0 0.5 1.0\n", "composition": "BeFO2Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nBe\n0.69 0.00 0.00\nZn\n0.50 0.50 0.50\nO\n0.63 0.50 0.00\nO\n0.03 0.50 0.50\nF\n0.63 0.00 0.50", "composition_energy": 0.379, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04764", "zmatrix": "Be\nFe 1 2.9\nO 1 1.7 2 55\nO 1 1.7 2 55 3 120\nO 1 1.7 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nBe (1a) [O][Be][O].[O].[O].[O].[O]\nFe (1b) [O][Fe]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Be]O[Be]", "cif_p1": "data_BeFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.39\n_cell_length_b 3.39\n_cell_length_c 3.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeFeO3\n_chemical_formula_sum 'Be1 Fe1 O3'\n_cell_volume 39.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeFeO3", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nBe\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.278, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04767", "zmatrix": "Cs\nRe 1 3.9\nN 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nO 1 2.2 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nN (1b) [Cs][N][Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[O].[O]", "cif_p1": "data_CsReNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsReNO2\n_chemical_formula_sum 'Cs1 Re1 N1 O2'\n_cell_volume 89.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsNO2Re", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.3, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04770", "zmatrix": "Al\nAu 1 3.0\nN 1 2.0 2 46\nO 1 2.0 2 46 3 154\nO 1 2.0 3 82 4 84", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N][Au]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Al][N]([Al][O])([Au])[Au]\nO (1c) [O][Al@]12O[Al@]([Au]1)([Au]2)[O]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al]([O])([O])([O])([O])[N]", "cif_p1": "data_AlAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAuNO2\n_chemical_formula_sum 'Al1 Au1 N1 O2'\n_cell_volume 59.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.62 0.5 0.5 1.0\n Au Au0 1 0.32 0.0 0.0 1.0\n N N2 1 0.55 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n", "composition": "AlAuNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.62 0.50 0.50\nAu\n0.32 0.00 0.00\nN\n0.55 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.09 0.50 0.50", "composition_energy": 0.7330000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04771", "zmatrix": "Na\nMn 1 3.3\nN 2 1.9 1 52\nO 2 1.9 1 51 3 129\nO 2 1.8 3 95 4 -97", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Mn][N]([Mn][O])([Na])[Na]\nO (1c) [Na]O[Mn]O[Mn]O[Na]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]", "cif_p1": "data_NaMnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMnNO2\n_chemical_formula_sum 'Na1 Mn1 N1 O2'\n_cell_volume 54.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.01 0.0 0.0 1.0\n Mn Mn1 1 0.53 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "MnNNaO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNa\n0.01 0.00 0.00\nMn\n0.53 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.47 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.23199999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04776", "zmatrix": "K\nTi 1 3.6\nN 2 2.1 1 52\nO 2 1.8 3 96 1 134\nF 2 2.1 1 51 4 -64", "atoms_params": {}, "local_env": "Pmm2\nK (1a) F[K].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Ti][K].[K][Ti]\nN (1c) [K][N]([Ti])([Ti])[K]\nTi (1d) [N][Ti](F)(F)([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_KTiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTiNOF\n_chemical_formula_sum 'K1 Ti1 N1 O1 F1'\n_cell_volume 70.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.01 0.0 0.0 1.0\n Ti Ti1 1 0.54 0.5 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "FKNOTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.01 0.00 0.00\nTi\n0.54 0.50 0.50\nN\n0.49 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.23099999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04778", "zmatrix": "Ba\nHg 1 4.1\nO 1 2.3 2 54\nO 1 2.3 3 90 2 -44\nO 1 2.3 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nO (1b) [Ba]O[Ba]\nBa (1b) [O][Ba][O].[O].[O].[O].[O]\nO (2c) [Ba]O[Ba]", "cif_p1": "data_BaHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHgO3\n_chemical_formula_sum 'Ba1 Hg1 O3'\n_cell_volume 101.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaHgO3", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.929, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04781", "zmatrix": "Co\nSn 1 3.4\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Co].[Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_CoSnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSnO2F\n_chemical_formula_sum 'Co1 Sn1 O2 F1'\n_cell_volume 61.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFO2Sn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7510000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04789", "zmatrix": "Co\nRh 1 3.2\nN 1 1.8 2 55\nO 1 1.8 2 55 3 120\nO 1 1.8 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nN (1b) [Co][N][Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co]([O])([O])([O])([O])[N]", "cif_p1": "data_CoRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoRhNO2\n_chemical_formula_sum 'Co1 Rh1 N1 O2'\n_cell_volume 49.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoNO2Rh", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCo\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.256, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04799", "zmatrix": "Cs\nCa 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[Cs].[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[F].[F]", "cif_p1": "data_CsCaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84\n_cell_length_b 4.84\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCaO2F\n_chemical_formula_sum 'Cs1 Ca1 O2 F1'\n_cell_volume 113.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Ca Ca0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaCsFO2", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.51 0.50 0.50\nCa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.45299999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04804", "zmatrix": "Al\nIn 1 3.1\nO 1 2.1 2 44\nO 1 2.1 2 44 3 174\nO 2 2.2 4 75 3 -75", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [O][Al]([O])([O])[O]\nIn (1b) [O][In]([O])[O].[O].[O].[O]\nO (1b) [O][In]([O])[O].[O][In].[O]\nO (2c) [Al]O[Al].[O][In].[O][In]", "cif_p1": "data_AlInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlInO3\n_chemical_formula_sum 'Al1 In1 O3'\n_cell_volume 71.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.36 0.0 0.0 1.0\n In In1 1 0.6 0.5 0.5 1.0\n O O2 1 0.47 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "AlInO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAl\n0.36 0.00 0.00\nIn\n0.60 0.50 0.50\nO\n0.47 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 1.2840000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04808", "zmatrix": "Sc\nB 1 3.0\nN 2 1.7 1 49\nO 2 1.7 1 48 3 136\nO 2 1.4 3 99 4 -100", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N][Sc]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [B][N]([Sc])([Sc])[B]\nO (1c) O1[Sc]2[Sc]1O2.[B]O[B]\nO (1d) [B][O]\nB (1d) [N][B]([O])([O])[N].[O]", "cif_p1": "data_ScBNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBNO2\n_chemical_formula_sum 'Sc1 B1 N1 O2'\n_cell_volume 40.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.04 0.0 0.0 1.0\n B B1 1 0.56 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BNO2Sc", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nSc\n0.04 0.00 0.00\nB\n0.56 0.50 0.50\nN\n0.48 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.388, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04812", "zmatrix": "Rb\nCo 1 3.4\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 1.9 3 90 4 -91", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Co][N][Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co]([O])([O])([O])([O])[N]", "cif_p1": "data_RbCoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCoNO2\n_chemical_formula_sum 'Rb1 Co1 N1 O2'\n_cell_volume 61.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CoNO2Rb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRb\n0.00 0.00 0.00\nCo\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.243, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04814", "zmatrix": "Ba\nGe 1 3.9\nN 1 2.3 2 55\nN 1 2.3 3 90 2 -45\nN 1 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ge]\nN (1b) [Ba][N][Ba]\nBa (1b) [N][Ba][N].[N].[N].[N].[N]\nN (2c) [Ba][N][Ba]", "cif_p1": "data_BaGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGeN3\n_chemical_formula_sum 'Ba1 Ge1 N3'\n_cell_volume 92.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaGeN3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.95, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04819", "zmatrix": "Cd\nW 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[W].[W]\nN (1c) [W][N][W]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_CdWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdWNOF\n_chemical_formula_sum 'Cd1 W1 N1 O1 F1'\n_cell_volume 69.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFNOW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.47400000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04834", "zmatrix": "Hg\nW 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nN (1b) [W][N][W]\nO (1c) [W]O[W]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_HgWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgWNO2\n_chemical_formula_sum 'Hg1 W1 N1 O2'\n_cell_volume 65.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgNO2W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHg\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.641, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04835", "zmatrix": "Al\nIn 1 3.3\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nF 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "Pmmm\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1d) F[Al].[Al]\nN (1f) [Al][N][Al]\nO (1g) [Al]O[Al]\nAl (1h) [N][Al](F)(F)([O])([O])[N]", "cif_p1": "data_AlInNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlInNOF\n_chemical_formula_sum 'Al1 In1 N1 O1 F1'\n_cell_volume 56.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFInNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.50 0.50 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.2830000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04842", "zmatrix": "Mn\nW 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [N][W]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_MnWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnWNOF\n_chemical_formula_sum 'Mn1 W1 N1 O1 F1'\n_cell_volume 60.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNOW", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.50 0.50 0.50\nW\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04846", "zmatrix": "Ti\nCr 1 3.4\nO 1 2.0 2 54\nO 1 2.0 2 54 3 119\nF 1 2.0 2 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Ti].[Ti]\nO (1c) [Ti]O[Ti]\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiCrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCrO2F\n_chemical_formula_sum 'Ti1 Cr1 O2 F1'\n_cell_volume 60.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.51 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFO2Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.51 0.50 0.50\nCr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.202, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04848", "zmatrix": "Cr\nGe 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Cr].[Cr]\nO (1c) [Cr]O[Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [O][Cr](F)(F)([O])([O])[O]", "cif_p1": "data_CrGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrGeO2F\n_chemical_formula_sum 'Cr1 Ge1 O2 F1'\n_cell_volume 60.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFGeO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5640000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04849", "zmatrix": "Re\nAu 1 3.2\nO 1 2.1 2 51\nO 1 2.1 2 51 3 -131\nO 3 2.2 4 49 2 -73", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O][Re]([O])([O])[O]\nO (1b) [Au]O[Au].[O].[O].[O].[O]\nAu (1b) [O][Au][O].[O].[O].[O].[O]\nO (2c) [O][Au]1[Re]2O[Re]1[Au]2[O]", "cif_p1": "data_ReAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAuO3\n_chemical_formula_sum 'Re1 Au1 O3'\n_cell_volume 69.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.48 0.0 0.0 1.0\n Au Au1 1 0.14 0.5 0.5 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.68 0.5 0.5 1.0\n", "composition": "AuO3Re", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRe\n0.48 0.00 0.00\nAu\n0.14 0.50 0.50\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.68 0.50 0.50", "composition_energy": 0.28500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04850", "zmatrix": "Re\nNi 1 3.4\nO 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nO 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nRe (1b) [O][Re]([O])([O])([O])([O])[O]\nO (1b) [Re]O[Re]\nO (2c) [Re]O[Re]", "cif_p1": "data_ReNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReNiO3\n_chemical_formula_sum 'Re1 Ni1 O3'\n_cell_volume 57.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NiO3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.261, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04860", "zmatrix": "Cr\nPd 1 3.0\nS 1 2.4 2 58\nO 2 2.1 1 45 3 -139\nO 3 2.2 2 52 4 -85", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr]([S])([S])[O]\nS (1b) [O][Pd@]12[Cr]3[S@]42[Cr]1[Pd@@]34[O]\nO (1c) [O][Pd]O[Pd][O].[Cr].[Cr]\nPd (1d) [O][Pd]([S])([S])([O])([O])[O]\nO (1d) [Pd]O[Pd]([S])[S]", "cif_p1": "data_CrPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrPdSO2\n_chemical_formula_sum 'Cr1 Pd1 S1 O2'\n_cell_volume 74.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.39 0.0 0.0 1.0\n Pd Pd1 1 0.52 0.5 0.5 1.0\n S S2 1 0.12 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrO2PdS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCr\n0.39 0.00 0.00\nPd\n0.52 0.50 0.50\nS\n0.12 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.457, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04863", "zmatrix": "Li\nHg 1 3.6\nO 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Hg]O[Hg]\nHg (1b) [O][Hg]([O])([O])([O])([O])[O]\nO (2c) [Hg]O[Hg]", "cif_p1": "data_LiHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHgO3\n_chemical_formula_sum 'Li1 Hg1 O3'\n_cell_volume 73.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgLiO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLi\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5900000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04866", "zmatrix": "Hg\nAs 1 3.9\nS 1 2.3 2 54\nO 1 2.3 3 90 2 -44\nO 1 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[As]\nS (1b) [Hg]S[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg]([S])([S])([O])([O])[O]", "cif_p1": "data_HgAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgAsSO2\n_chemical_formula_sum 'Hg1 As1 S1 O2'\n_cell_volume 91.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsHgO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nHg\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.088, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04867", "zmatrix": "Ga\nCu 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Ga].[Ga]\nN (1c) [Ga][N][Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga](F)F.[N].[N].[O]", "cif_p1": "data_GaCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCuNOF\n_chemical_formula_sum 'Ga1 Cu1 N1 O1 F1'\n_cell_volume 63.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFGaNO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.599, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04893", "zmatrix": "Cr\nIr 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Ir].[Ir]\nN (1c) [Ir][N][Ir]\nO (1d) [Ir]O[Ir]\nIr (1d) [N][Ir](F)(F)([O])([O])[N]", "cif_p1": "data_CrIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrIrNOF\n_chemical_formula_sum 'Cr1 Ir1 N1 O1 F1'\n_cell_volume 65.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFIrNO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCr\n0.00 0.00 0.00\nIr\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.267, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04908", "zmatrix": "Cs\nZr 1 3.9\nS 2 2.5 1 63\nO 2 2.4 1 55 3 -109\nO 2 1.9 4 95 1 48", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Zr]S([Cs])([Cs])[Zr].[O].[O]\nO (1c) [Zr]O[Zr]([Cs])[Cs]\nO (1d) O=[Zr]\nZr (1d) [O][Zr]([S])([S])([O])[O]", "cif_p1": "data_CsZrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 4.81\n_cell_length_c 4.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsZrSO2\n_chemical_formula_sum 'Cs1 Zr1 S1 O2'\n_cell_volume 111.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.99 0.0 0.0 1.0\n Zr Zr1 1 0.57 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "CsO2SZr", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.99 0.00 0.00\nZr\n0.57 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.508, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04916", "zmatrix": "Li\nPb 1 3.3\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nO 1 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pb]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPbN2O\n_chemical_formula_sum 'Li1 Pb1 N2 O1'\n_cell_volume 57.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LiN2OPb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLi\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8860000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04921", "zmatrix": "Y\nPd 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pd]\nY (1b) [N][Y]([O])([O])([N])([N])[N]\nO (1b) [Y]O[Y]\nN (2c) [Y][N][Y]", "cif_p1": "data_YPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YPdN2O\n_chemical_formula_sum 'Y1 Pd1 N2 O1'\n_cell_volume 86.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OPdY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.318, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04925", "zmatrix": "K\nAl 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N][K].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Al]O[Al]\nAl (1b) [N][Al]([O])([O])([N])([N])[N]\nN (2c) [Al][N][Al]", "cif_p1": "data_KAlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAlN2O\n_chemical_formula_sum 'K1 Al1 N2 O1'\n_cell_volume 60.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlKN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.738, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04926", "zmatrix": "Ba\nNa 1 4.0\nN 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nO 1 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Na]\nN (1b) [Ba][N][Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[O].[O]", "cif_p1": "data_BaNaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNaNO2\n_chemical_formula_sum 'Ba1 Na1 N1 O2'\n_cell_volume 97.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Na Na0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaNNaO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.50 0.50 0.50\nNa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.583, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04930", "zmatrix": "Co\nSn 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Sn].[Sn]\nO (1c) [Sn]O[Sn]\nSn (1d) [O][Sn](F)([O])[O].[O].[F]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_CoSnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSnO2F\n_chemical_formula_sum 'Co1 Sn1 O2 F1'\n_cell_volume 72.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFO2Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCo\n0.00 0.00 0.00\nSn\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7510000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04942", "zmatrix": "Nb\nTl 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Nb]\nF (1b) F[Tl].[Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [O][Tl]([O])[O].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_NbTlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTlO2F\n_chemical_formula_sum 'Nb1 Tl1 O2 F1'\n_cell_volume 82.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNbO2Tl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNb\n0.00 0.00 0.00\nTl\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9090000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04943", "zmatrix": "Be\nPd 1 2.9\nN 1 1.8 2 47\nN 1 1.8 2 47 3 146\nO 1 1.6 3 98 4 -97", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [O][Be][N]([Be][O])([Pd])[Pd]", "cif_p1": "data_BePdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePdN2O\n_chemical_formula_sum 'Be1 Pd1 N2 O1'\n_cell_volume 47.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.49 0.5 0.5 1.0\n Pd Pd0 1 0.11 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "BeN2OPd", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.49 0.50 0.50\nPd\n0.11 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.331, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04945", "zmatrix": "Hf\nAu 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nO (1b) [Hf]O[Hf]\nHf (1b) [O][Hf]([O])([O])([O])([O])[O]\nO (2c) [Hf]O[Hf]", "cif_p1": "data_HfAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAuO3\n_chemical_formula_sum 'Hf1 Au1 O3'\n_cell_volume 71.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuHfO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.291, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04947", "zmatrix": "Zr\nRu 1 3.6\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zr]\nF (1b) F[Ru].[Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [O][Ru](F)(F)([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_ZrRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrRuO2F\n_chemical_formula_sum 'Zr1 Ru1 O2 F1'\n_cell_volume 68.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RuZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.295, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04949", "zmatrix": "K\nLa 1 4.2\nN 2 2.4 1 55\nO 2 2.4 3 90 1 -45\nF 2 2.4 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[K]\nF (1b) F[La].[La]\nN (1c) [La][N][La]\nO (1d) [La]O[La]\nLa (1d) [N][La](F)(F)([O])([O])[N]", "cif_p1": "data_KLaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLaNOF\n_chemical_formula_sum 'K1 La1 N1 O1 F1'\n_cell_volume 112.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n La La1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKLaNO", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nK\n0.00 0.00 0.00\nLa\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23099999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04963", "zmatrix": "Cs\nAu 1 4.2\nN 1 2.4 2 55\nO 1 2.4 3 90 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Cs].[Cs]\nN (1c) [Cs][N][Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[F].[F]", "cif_p1": "data_CsAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAuNOF\n_chemical_formula_sum 'Cs1 Au1 N1 O1 F1'\n_cell_volume 109.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuCsFNO", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.263, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04965", "zmatrix": "Y\nHg 1 3.9\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Y].[Y]\nN (1c) [Y][N][Y]\nY (1d) [N][Y](F)(F)([O])([O])[N]\nO (1d) [Y]O[Y]", "cif_p1": "data_YHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YHgNOF\n_chemical_formula_sum 'Y1 Hg1 N1 O1 F1'\n_cell_volume 92.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNOY", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nY\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6360000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04969", "zmatrix": "V\nAg 1 3.4\nS 1 2.3 2 68\nO 1 2.1 2 53 3 -107\nO 1 1.7 4 92 2 51", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [S][Ag][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][V]S([V][O])([Ag])[Ag]\nO (1c) O1[V]2[Ag][V]1[Ag]2\nO (1d) O=[V]\nV (1d) [O][V]([S])([S])([O])[O]", "cif_p1": "data_VAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAgSO2\n_chemical_formula_sum 'V1 Ag1 S1 O2'\n_cell_volume 75.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.6 0.5 0.5 1.0\n Ag Ag0 1 0.99 0.0 0.0 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AgO2SV", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nV\n0.60 0.50 0.50\nAg\n0.99 0.00 0.00\nS\n0.37 0.00 0.50\nO\n0.58 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.446, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04974", "zmatrix": "Nb\nMo 1 3.0\nS 2 2.4 1 53\nO 1 2.1 2 45 3 146\nO 2 2.3 3 62 4 95", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O][Nb]([S])([S])[O]\nS (1b) [O][Mo@]12[Nb]3[S@@]42[Nb]1[Mo@@]34[O]\nO (1c) [O][Mo]1[Nb]2O[Nb]1[Mo]2[O]\nO (1d) [Mo]O[Mo]([S])[S]\nMo (1d) [O][Mo]([S])([S])([O])([O])[O]", "cif_p1": "data_NbMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbMoSO2\n_chemical_formula_sum 'Nb1 Mo1 S1 O2'\n_cell_volume 78.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.66 0.0 0.0 1.0\n Mo Mo1 1 0.61 0.5 0.5 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.66 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "MoNbO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNb\n0.66 0.00 0.00\nMo\n0.61 0.50 0.50\nS\n0.35 0.00 0.50\nO\n0.66 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.509, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04977", "zmatrix": "Tl\nPb 1 4.0\nS 1 2.5 2 43\nO 1 2.5 2 42 3 162\nO 1 2.6 4 71 3 -73", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [S][Pb][S].[O].[O].[O].[O].[O].[O]\nS (1b) [Tl]S([Pb])([Pb])[Tl].[O].[O]\nO (1c) [Tl]O[Tl].[O].[O].[Pb].[Pb]\nTl (1d) [O][Tl]([S])[S].[O].[O].[O]\nO (1d) [O][Tl]([S])[S].[O][Tl].[O]", "cif_p1": "data_TlPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 4.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPbSO2\n_chemical_formula_sum 'Tl1 Pb1 S1 O2'\n_cell_volume 107.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.57 0.5 0.5 1.0\n Pb Pb0 1 0.09 0.0 0.0 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "O2PbSTl", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nTl\n0.57 0.50 0.50\nPb\n0.09 0.00 0.00\nS\n0.40 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 1.737, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04986", "zmatrix": "Na\nSb 1 3.6\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nN 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nNa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Na]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_NaSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSbN3\n_chemical_formula_sum 'Na1 Sb1 N3'\n_cell_volume 70.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NaSb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6859999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04990", "zmatrix": "K\nOs 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 3 2.1 4 45 1 55", "atoms_params": {}, "local_env": "P4/mmm\nOs (1a) [O][Os]([O])([O])[O]\nO (1c) [K]O[K].[O].[O].[O].[O]\nK (1d) [O][K].[O]\nO (2f) [Os]O[Os].[O].[O]", "cif_p1": "data_KOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KOsO3\n_chemical_formula_sum 'K1 Os1 O3'\n_cell_volume 74.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.71 0.5 0.5 1.0\n Os Os0 1 0.21 0.0 0.0 1.0\n O O2 1 0.21 0.0 0.5 1.0\n O O3 1 0.21 0.5 0.0 1.0\n O O4 1 0.21 0.5 0.5 1.0\n", "composition": "KO3Os", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.71 0.50 0.50\nOs\n0.21 0.00 0.00\nO\n0.21 0.00 0.50\nO\n0.21 0.50 0.00\nO\n0.21 0.50 0.50", "composition_energy": 0.252, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04997", "zmatrix": "Cu\nAu 1 3.1\nN 1 2.0 2 55\nN 1 2.0 2 55 3 118\nN 4 2.0 3 46 2 -66", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N][Cu]([N])([N])[N]\nN (1b) [Au][N][Au].[N].[N].[N].[N]\nAu (1b) [N][Au][N].[N].[N].[N].[N]\nN (2c) [N][Au]1[Cu]2[N][Cu]1[Au]2[N]", "cif_p1": "data_CuAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAuN3\n_chemical_formula_sum 'Cu1 Au1 N3'\n_cell_volume 62.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.31 0.0 0.0 1.0\n Au Au1 1 0.65 0.5 0.5 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n N N4 1 0.14 0.5 0.5 1.0\n", "composition": "AuCuN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCu\n0.31 0.00 0.00\nAu\n0.65 0.50 0.50\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nN\n0.14 0.50 0.50", "composition_energy": 0.251, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-04998", "zmatrix": "Mn\nRh 1 3.4\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Rh]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_MnRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnRhNOF\n_chemical_formula_sum 'Mn1 Rh1 N1 O1 F1'\n_cell_volume 58.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNORh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.245, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-04999", "zmatrix": "Ge\nBi 1 3.4\nN 2 2.2 1 43\nO 2 2.2 1 44 3 167\nO 2 2.2 3 74 4 76", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N][Ge][N].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Bi][N]([Bi][O])([Ge])[Ge]\nO (1c) [O][Bi]O[Bi][O].[Ge].[Ge]\nO (1d) [N][Bi]([O])[O].[O][Bi].[N]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_GeBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeBiNO2\n_chemical_formula_sum 'Ge1 Bi1 N1 O2'\n_cell_volume 78.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.18 0.0 0.0 1.0\n Bi Bi1 1 0.54 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "BiGeNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGe\n0.18 0.00 0.00\nBi\n0.54 0.50 0.50\nN\n0.40 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 1.086, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05022", "zmatrix": "K\nSi 1 3.8\nN 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Si]\nN (1b) [K][N][K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[O].[O]", "cif_p1": "data_KSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSiNO2\n_chemical_formula_sum 'K1 Si1 N1 O2'\n_cell_volume 82.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KNO2Si", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.50 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.35937864077669907, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05029", "zmatrix": "Zr\nSn 1 3.7\nN 1 2.1 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.1 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Zr].[Zr]\nN (1c) [Zr][N][Zr]\nZr (1d) [N][Zr](F)(F)([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrSnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSnNOF\n_chemical_formula_sum 'Zr1 Sn1 N1 O1 F1'\n_cell_volume 78.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSnZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZr\n0.51 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.815, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05033", "zmatrix": "K\nAs 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAsO2F\n_chemical_formula_sum 'K1 As1 O2 F1'\n_cell_volume 97.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFKO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.514, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05036", "zmatrix": "Mn\nNi 1 3.3\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_MnNiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNiNOF\n_chemical_formula_sum 'Mn1 Ni1 N1 O1 F1'\n_cell_volume 56.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNNiO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.51 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.20700000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05039", "zmatrix": "Pd\nRh 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 54 3 120\nO 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nN (1b) [Rh][N][Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_PdRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdRhNO2\n_chemical_formula_sum 'Pd1 Rh1 N1 O2'\n_cell_volume 59.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2PdRh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nPd\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29000000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05048", "zmatrix": "Y\nSb 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Y].[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_YSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSbO2F\n_chemical_formula_sum 'Y1 Sb1 O2 F1'\n_cell_volume 85.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SbY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6910000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05051", "zmatrix": "Ba\nFe 1 4.5\nS 1 2.6 2 54\nO 1 2.6 3 90 2 -44\nO 1 2.6 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Fe]\nS (1b) [Ba]S[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[S].[S]", "cif_p1": "data_BaFeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.12\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaFeSO2\n_chemical_formula_sum 'Ba1 Fe1 S1 O2'\n_cell_volume 134.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaFeO2S", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nBa\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7710000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05057", "zmatrix": "Tl\nIn 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 121\nO 2 2.2 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Tl]\nO (1b) [In]O[In]\nIn (1b) [N][In]([O])[N].[N].[N].[O]\nN (2c) [In][N][In]", "cif_p1": "data_TlInN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlInN2O\n_chemical_formula_sum 'Tl1 In1 N2 O1'\n_cell_volume 85.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "InN2OTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 1.4769999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05058", "zmatrix": "Sc\nAu 1 3.7\nN 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Sc].[Sc]\nN (1c) [Sc][N][Sc]\nSc (1d) [N][Sc](F)(F)([O])([O])[N]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAuNOF\n_chemical_formula_sum 'Sc1 Au1 N1 O1 F1'\n_cell_volume 75.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFNOSc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.237, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05059", "zmatrix": "La\nLa 1 4.1\nO 2 2.4 1 54\nO 2 2.4 3 89 1 -45\nF 2 2.4 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[La]\nF (1b) F[La].[La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [O][La](F)(F)([O])([O])[O]", "cif_p1": "data_La2O2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural La2O2F\n_chemical_formula_sum 'La2 O2 F1'\n_cell_volume 105.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n La La1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLa2O2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.00 0.00 0.00\nLa\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.20400000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05060", "zmatrix": "Ga\nNi 1 2.9\nO 2 1.9 1 46\nO 2 1.9 1 46 3 155\nO 2 1.8 3 98 4 -98", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [O][Ga]([O])[O].[O].[O].[O].[O].[O]\nO (1b) [Ni]O[Ni]([O])([O])([O])[O]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [O][Ni]O[Ni][O].[Ga].[Ga]", "cif_p1": "data_GaNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaNiO3\n_chemical_formula_sum 'Ga1 Ni1 O3'\n_cell_volume 54.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.16 0.0 0.0 1.0\n Ni Ni1 1 0.48 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "GaNiO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGa\n0.16 0.00 0.00\nNi\n0.48 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.6100000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05073", "zmatrix": "Hf\nCu 1 3.5\nS 2 2.0 1 54\nO 2 2.0 3 90 1 -44\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [S][Hf]([S])([S])[S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Cu]S#[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu]([S])([S])([O])([O])[O]", "cif_p1": "data_HfCuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCuSO2\n_chemical_formula_sum 'Hf1 Cu1 S1 O2'\n_cell_volume 66.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuHfO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.47100000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05076", "zmatrix": "Ca\nGa 1 4.3\nS 1 2.5 2 54\nO 1 2.5 3 90 2 -44\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Ga]\nS (1b) [Ca]S[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[O].[O].[S].[S]", "cif_p1": "data_CaGaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 4.94\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGaSO2\n_chemical_formula_sum 'Ca1 Ga1 S1 O2'\n_cell_volume 120.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaGaO2S", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCa\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.0470000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05078", "zmatrix": "Na\nSn 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nN 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nSn (1a) [N][Sn]([N])([N])[N].[N].[N]\nNa (1b) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Na]\nN (3d) [Sn][N][Sn]", "cif_p1": "data_NaSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSnN3\n_chemical_formula_sum 'Na1 Sn1 N3'\n_cell_volume 78.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NaSn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8039999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05085", "zmatrix": "Mg\nAl 1 3.3\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nN 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mg]\nN (1b) [Al][N][Al]\nAl (1b) [N][Al]([N])([N])([N])([N])[N]\nN (2c) [Al][N][Al]", "cif_p1": "data_MgAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAlN3\n_chemical_formula_sum 'Mg1 Al1 N3'\n_cell_volume 54.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlMgN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMg\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.823, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05091", "zmatrix": "Li\nSc 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 121\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nSc (1b) [N][Sc]([O])([O])([N])([N])[N]\nO (1b) [Sc]O[Sc]\nN (2c) [Sc][N][Sc]", "cif_p1": "data_LiScN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScN2O\n_chemical_formula_sum 'Li1 Sc1 N2 O1'\n_cell_volume 75.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN2OSc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLi\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.242, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05097", "zmatrix": "Rb\nTi 1 3.6\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ti]\nRb (1b) [N][Rb].[N].[N].[N].[N].[N]\nN (1b) [Rb][N][Rb]\nN (2c) [Rb][N][Rb]", "cif_p1": "data_RbTiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTiN3\n_chemical_formula_sum 'Rb1 Ti1 N3'\n_cell_volume 73.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Ti Ti0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3RbTi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRb\n0.50 0.50 0.50\nTi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.264, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05100", "zmatrix": "Te\nPd 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Pd].[Pd]\nO (1c) [Pd]O[Pd]\nPd (1d) [O][Pd](F)(F)([O])([O])[O]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_TePdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePdO2F\n_chemical_formula_sum 'Te1 Pd1 O2 F1'\n_cell_volume 72.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PdTe", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTe\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6160000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05102", "zmatrix": "K\nB 1 4.3\nO 1 2.5 2 54\nO 1 2.5 3 89 2 -45\nF 1 2.5 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBO2F\n_chemical_formula_sum 'K1 B1 O2 F1'\n_cell_volume 117.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BFKO2", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nK\n0.51 0.50 0.50\nB\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.385, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05108", "zmatrix": "Si\nRu 1 3.1\nO 1 1.8 2 55\nO 1 1.8 2 55 3 120\nO 1 1.8 2 55 4 120", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [O][Ru]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nSi (1b) [O][Si]([O])([O])([O])([O])[O]\nO (1b) [Si]O[Si]\nO (2c) [Si]O[Si]", "cif_p1": "data_SiRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRuO3\n_chemical_formula_sum 'Si1 Ru1 O3'\n_cell_volume 46.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.5 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RuSi", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nSi\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.371378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05109", "zmatrix": "Mg\nIn 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) F[Mg].[Mg]\nN (1c) [Mg][N][Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg]F.[N].[N].[O].[F]", "cif_p1": "data_MgInNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgInNOF\n_chemical_formula_sum 'Mg1 In1 N1 O1 F1'\n_cell_volume 66.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.5 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInMgNO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.50 0.50 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.889, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05113", "zmatrix": "Mg\nPt 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Pt].[Pt]\nN (1c) [Pt][N][Pt]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_MgPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPtNOF\n_chemical_formula_sum 'Mg1 Pt1 N1 O1 F1'\n_cell_volume 68.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgNOPt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.00 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.37, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05123", "zmatrix": "Mn\nCd 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_MnCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCdNOF\n_chemical_formula_sum 'Mn1 Cd1 N1 O1 F1'\n_cell_volume 61.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFMnNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.42000000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05126", "zmatrix": "Cs\nK 1 4.3\nN 2 2.5 1 54\nO 2 2.5 1 55 3 121\nO 2 2.5 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [N][Cs].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [K][N][K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[O].[O]", "cif_p1": "data_CsKNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsKNO2\n_chemical_formula_sum 'Cs1 K1 N1 O2'\n_cell_volume 123.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n K K1 1 0.5 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsKNO2", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nCs\n0.00 0.00 0.00\nK\n0.50 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.269, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05135", "zmatrix": "Cs\nTe 1 3.8\nN 2 2.2 1 53\nN 2 2.2 1 53 3 124\nO 2 1.9 3 93 4 -93", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [N][Cs].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nTe (1b) [N][Te][O].[N].[N].[N].[O]\nO (1b) [Te]O[Te]\nN (2c) [Te][N]([Cs])([Cs])[Te]", "cif_p1": "data_CsTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsTeN2O\n_chemical_formula_sum 'Cs1 Te1 N2 O1'\n_cell_volume 81.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n Te Te1 1 0.53 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CsN2OTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.01 0.00 0.00\nTe\n0.53 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.641, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05136", "zmatrix": "Rb\nSb 1 4.3\nS 1 2.5 2 54\nO 1 2.5 2 54 3 121\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Sb]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSbSO2\n_chemical_formula_sum 'Rb1 Sb1 S1 O2'\n_cell_volume 124.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2RbSSb", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nRb\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.883, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05139", "zmatrix": "Ti\nAs 1 3.1\nO 2 2.0 1 44\nO 2 2.0 1 44 3 167\nO 2 1.8 3 103 4 -102", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [O][Ti]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [As]O[As]\nAs (1b) [O][As]([O])[O].[O].[O].[O]\nO (2c) [O][As]O[As][O].[Ti].[Ti]", "cif_p1": "data_TiAsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAsO3\n_chemical_formula_sum 'Ti1 As1 O3'\n_cell_volume 63.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.22 0.0 0.0 1.0\n As As1 1 0.54 0.5 0.5 1.0\n O O2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AsO3Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.22 0.00 0.00\nAs\n0.54 0.50 0.50\nO\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.506, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05146", "zmatrix": "Sb\nSb 1 3.8\nS 2 2.4 1 43\nO 2 2.5 1 43 3 168\nO 2 2.0 3 107 4 -107", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [S][Sb][S].[O].[O].[O].[O].[O].[O]\nS (1b) [Sb]S([Sb])([Sb])[Sb].[O].[O]\nO (1c) [Sb]O[Sb].[O].[O].[Sb].[Sb]\nO (1d) [O][Sb]\nSb (1d) [O][Sb]([S])[S].[O].[O]", "cif_p1": "data_Sb2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2SO2\n_chemical_formula_sum 'Sb2 S1 O2'\n_cell_volume 102.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.16 0.0 0.0 1.0\n Sb Sb1 1 0.56 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "O2SSb2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSb\n0.16 0.00 0.00\nSb\n0.56 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 1.2920000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05155", "zmatrix": "Sc\nSi 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Sc].[Sc]\nN (1c) [Sc][N][Sc]\nSc (1d) [N][Sc](F)(F)([O])([O])[N]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSiNOF\n_chemical_formula_sum 'Sc1 Si1 N1 O1 F1'\n_cell_volume 71.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOScSi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.33337864077669904, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05162", "zmatrix": "Mg\nTl 1 3.4\nS 1 2.5 2 61\nO 2 2.3 1 44 3 -142\nO 3 2.3 2 49 4 -82", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O][Mg][O].[S].[S]\nS (1b) [Mg]S[Mg].[O].[O]\nO (1c) [O][Tl]O[Tl][O].[Mg].[Mg]\nTl (1d) [O][Tl]([O])[O].[O]\nO (1d) [Tl]O[Tl]([O])[O].[S].[S]", "cif_p1": "data_MgTlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTlSO2\n_chemical_formula_sum 'Mg1 Tl1 S1 O2'\n_cell_volume 92.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.31 0.0 0.0 1.0\n Tl Tl1 1 0.56 0.5 0.5 1.0\n S S2 1 0.09 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "MgO2STl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nMg\n0.31 0.00 0.00\nTl\n0.56 0.50 0.50\nS\n0.09 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 1.185, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05163", "zmatrix": "Cs\nTa 1 3.8\nN 2 2.2 1 55\nO 2 2.2 1 54 3 -121\nO 1 2.2 3 45 4 -55", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]([O])([O])[N]\nN (1b) [Ta][N][Ta].[O].[O]\nO (1c) [Ta]O[Ta].[O].[O]\nO (1d) [Cs]O[Cs].[N].[N].[O].[O]\nCs (1d) [O][Cs].[O]", "cif_p1": "data_CsTaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsTaNO2\n_chemical_formula_sum 'Cs1 Ta1 N1 O2'\n_cell_volume 84.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.28 0.5 0.5 1.0\n Ta Ta0 1 0.78 0.0 0.0 1.0\n N N2 1 0.78 0.0 0.5 1.0\n O O3 1 0.78 0.5 0.0 1.0\n O O4 1 0.78 0.5 0.5 1.0\n", "composition": "CsNO2Ta", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.28 0.50 0.50\nTa\n0.78 0.00 0.00\nN\n0.78 0.00 0.50\nO\n0.78 0.50 0.00\nO\n0.78 0.50 0.50", "composition_energy": 0.315, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05177", "zmatrix": "Ta\nBe 1 3.6\nN 1 2.0 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ta].[Ta]\nN (1c) [Ta][N][Ta]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaBeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaBeNOF\n_chemical_formula_sum 'Ta1 Be1 N1 O1 F1'\n_cell_volume 68.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFNOTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nBe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.34500000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05178", "zmatrix": "Cu\nAu 1 3.4\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Au]\nO (1b) [Cu]O[Cu]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) [Cu][N][Cu]", "cif_p1": "data_CuAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAuN2O\n_chemical_formula_sum 'Cu1 Au1 N2 O1'\n_cell_volume 58.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuCuN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.242, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05186", "zmatrix": "B\nPb 1 3.2\nO 1 1.9 2 47\nO 1 1.9 2 47 3 141\nO 1 1.4 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [O][Pb]([O])([O])[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [B]=O\nB (1b) [O][B]([O])([O])[O].[O]\nO (2c) [B]O[B].[Pb].[Pb]", "cif_p1": "data_BPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 3.67\n_cell_length_c 3.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPbO3\n_chemical_formula_sum 'B1 Pb1 O3'\n_cell_volume 49.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.57 0.5 0.5 1.0\n Pb Pb0 1 0.05 0.0 0.0 1.0\n O O2 1 0.47 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BO3Pb", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nB\n0.57 0.50 0.50\nPb\n0.05 0.00 0.00\nO\n0.47 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 1.0230000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05190", "zmatrix": "V\nCu 1 2.9\nS 2 3.2 1 67\nO 2 2.0 1 45 3 -117\nO 2 2.0 3 40 4 91", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O][V]([S])([S])[O]\nS (1b) O1[Cu]23S4561[V]2[Cu]6([V]34)O5\nO (1c) O1[Cu]2[V][Cu]1[V]2\nCu (1d) [O][Cu]1([O])([O])SOS1\nO (1d) [S][Cu]SO[Cu]", "cif_p1": "data_VCuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCuSO2\n_chemical_formula_sum 'V1 Cu1 S1 O2'\n_cell_volume 68.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.8 0.0 0.0 1.0\n Cu Cu1 1 0.74 0.5 0.5 1.0\n S S2 1 0.15 0.0 0.5 1.0\n O O3 1 0.76 0.5 0.0 1.0\n O O4 1 0.25 0.5 0.5 1.0\n", "composition": "CuO2SV", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nV\n0.80 0.00 0.00\nCu\n0.74 0.50 0.50\nS\n0.15 0.00 0.50\nO\n0.76 0.50 0.00\nO\n0.25 0.50 0.50", "composition_energy": 0.41500000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05205", "zmatrix": "La\nMo 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La]([O])([O])([O])([O])([O])([O])([O])([O])([N])([N])[N]\nN (1b) [Mo][N][Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo]([O])([O])([O])([O])[N]", "cif_p1": "data_LaMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMoNO2\n_chemical_formula_sum 'La1 Mo1 N1 O2'\n_cell_volume 66.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaMoNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.262, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05206", "zmatrix": "Hg\nB 1 3.2\nN 2 1.8 1 49\nO 2 1.8 1 49 3 135\nO 2 1.4 3 100 4 -100", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N][Hg][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [B][N]([Hg])([Hg])[B]\nO (1c) [B]O[B].[Hg].[Hg]\nO (1d) [B][O]\nB (1d) [N][B]([O])([O])[N].[O]", "cif_p1": "data_HgBNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgBNO2\n_chemical_formula_sum 'Hg1 B1 N1 O2'\n_cell_volume 48.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.03 0.0 0.0 1.0\n B B1 1 0.57 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BHgNO2", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nHg\n0.03 0.00 0.00\nB\n0.57 0.50 0.50\nN\n0.48 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.754, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05209", "zmatrix": "Cr\nPd 1 3.0\nO 2 2.0 1 44\nO 2 2.0 1 44 3 172\nO 2 2.0 4 78 3 -78", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [O][Cr]([O])([O])[O]\nPd (1b) [O][Pd]([O])([O])([O])([O])[O]\nO (1b) [Pd]O[Pd]([O])([O])([O])[O]\nO (2c) [O][Pd]O[Pd][O].[Cr].[Cr]", "cif_p1": "data_CrPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrPdO3\n_chemical_formula_sum 'Cr1 Pd1 O3'\n_cell_volume 64.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.26 0.0 0.0 1.0\n Pd Pd1 1 0.52 0.5 0.5 1.0\n O O2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CrO3Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCr\n0.26 0.00 0.00\nPd\n0.52 0.50 0.50\nO\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.243, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05210", "zmatrix": "Mn\nBe 1 3.0\nN 2 1.7 1 54\nN 2 1.7 1 54 3 121\nN 2 1.7 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N][Mn]([N])([N])([N])([N])([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Be][N][Be]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (2c) [Be][N][Be]", "cif_p1": "data_MnBeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 3.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnBeN3\n_chemical_formula_sum 'Mn1 Be1 N3'\n_cell_volume 42.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BeMnN3", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nMn\n0.00 0.00 0.00\nBe\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30500000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05235", "zmatrix": "Ti\nMo 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Ti].[Ti]\nO (1c) [Ti]O[Ti]\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiMoO2F\n_chemical_formula_sum 'Ti1 Mo1 O2 F1'\n_cell_volume 61.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoO2Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.243, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05237", "zmatrix": "Ta\nSi 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Ta].[Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSiO2F\n_chemical_formula_sum 'Ta1 Si1 O2 F1'\n_cell_volume 70.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.5 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SiTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.50 0.50 0.50\nSi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.38637864077669903, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05243", "zmatrix": "Nb\nPt 1 3.0\nN 2 2.1 1 45\nN 2 2.1 1 45 3 169\nO 1 1.8 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N]\nNb (1b) [N][Nb]([O])([O])([N])([N])[N]\nO (1b) [Nb]O[Nb]\nN (2c) [O][Nb][N]([Nb][O])([Pt])[Pt]", "cif_p1": "data_NbPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbPtN2O\n_chemical_formula_sum 'Nb1 Pt1 N2 O1'\n_cell_volume 71.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.49 0.5 0.5 1.0\n Pt Pt0 1 0.34 0.0 0.0 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "N2NbOPt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.49 0.50 0.50\nPt\n0.34 0.00 0.00\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.337, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05246", "zmatrix": "Re\nAg 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Re]\nAg (1b) [N][Ag]([N])([N])([N])([N])[N]\nN (3c) [Ag][N][Ag]", "cif_p1": "data_ReAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAgN3\n_chemical_formula_sum 'Re1 Ag1 N3'\n_cell_volume 63.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AgN3Re", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30900000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05247", "zmatrix": "Cd\nSi 1 3.2\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cd]\nSi (1b) [N][Si]([N])([N])([N])([N])[N]\nN (1b) [Si][N][Si]\nN (2c) [Si][N][Si]", "cif_p1": "data_CdSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSiN3\n_chemical_formula_sum 'Cd1 Si1 N3'\n_cell_volume 51.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.01 0.0 0.0 1.0\n Si Si1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "CdN3Si", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCd\n0.01 0.00 0.00\nSi\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.5703786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05248", "zmatrix": "Sc\nBe 1 3.0\nO 2 2.1 1 44\nO 1 1.9 3 102 2 -100\nF 2 2.1 1 44 3 179", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[O].[O].[F].[F]\nF (1b) [Be][Sc]([O])[Be].[O][Sc]F\nO (1c) [O][Sc]O[Sc][O].[Be].[Be]\nSc (1d) [O][Sc](F)(F)([O])([O])[O]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScBeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBeO2F\n_chemical_formula_sum 'Sc1 Be1 O2 F1'\n_cell_volume 68.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Be Be0 1 0.71 0.0 0.0 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n F F2 1 0.61 0.0 0.5 1.0\n", "composition": "BeFO2Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nBe\n0.71 0.00 0.00\nO\n0.62 0.50 0.00\nO\n0.05 0.50 0.50\nF\n0.61 0.00 0.50", "composition_energy": 0.274, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05251", "zmatrix": "Nb\nRu 1 3.3\nN 2 2.0 1 43\nO 2 2.1 3 96 1 47\nO 2 2.0 3 72 1 -61", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb]([O])([O])[N].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Ru][N]([Ru][O])([Nb])[Nb]\nO (1c) [O][Ru]O[Ru][O].[Nb].[Nb]\nO (1d) [N][Ru](O[Ru]([O])[O])[N]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]", "cif_p1": "data_NbRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbRuNO2\n_chemical_formula_sum 'Nb1 Ru1 N1 O2'\n_cell_volume 58.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.79 0.0 0.0 1.0\n Ru Ru1 1 0.33 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.16 0.5 0.0 1.0\n O O4 1 0.84 0.5 0.5 1.0\n", "composition": "NNbO2Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNb\n0.79 0.00 0.00\nRu\n0.33 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.16 0.50 0.00\nO\n0.84 0.50 0.50", "composition_energy": 0.304, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05253", "zmatrix": "Sn\nPt 1 3.3\nO 2 2.1 1 46\nO 2 2.1 1 46 3 148\nO 2 2.1 4 80 3 -81", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [O][Sn]([O])([O])[O].[O].[O].[O].[O]\nPt (1b) [O][Pt]([O])([O])([O])([O])[O]\nO (1b) [Pt]O[Pt]([O])([O])([O])[O]\nO (2c) [O][Pt]O[Pt][O].[Sn].[Sn]", "cif_p1": "data_SnPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPtO3\n_chemical_formula_sum 'Sn1 Pt1 O3'\n_cell_volume 69.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.14 0.0 0.0 1.0\n Pt Pt1 1 0.53 0.5 0.5 1.0\n O O2 1 0.45 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "O3PtSn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSn\n0.14 0.00 0.00\nPt\n0.53 0.50 0.50\nO\n0.45 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.827, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05255", "zmatrix": "Hf\nTl 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nN (1b) [Hf][N][Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_HfTlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTlNO2\n_chemical_formula_sum 'Hf1 Tl1 N1 O2'\n_cell_volume 75.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNO2Tl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nTl\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9410000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05262", "zmatrix": "Ca\nTa 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[Ta].[Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_CaTaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTaO2F\n_chemical_formula_sum 'Ca1 Ta1 O2 F1'\n_cell_volume 73.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFO2Ta", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.489, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05268", "zmatrix": "Sc\nAl 1 3.2\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.8 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nSc (1a) [N][Sc]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1c) [Al][N][Al]\nAl (1d) [N][Al]([O])([O])([O])([O])[N]\nO (2e) [Al]O[Al]", "cif_p1": "data_ScAlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAlNO2\n_chemical_formula_sum 'Sc1 Al1 N1 O2'\n_cell_volume 50.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlNO2Sc", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSc\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7130000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05271", "zmatrix": "Hf\nPt 1 3.1\nN 2 2.1 1 44\nO 1 2.1 3 107 2 100\nF 1 2.2 4 75 2 45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N][Pt][N].[F].[F]\nF (1b) [O][Hf]1[Pt][Hf]([Pt]1)([O])F\nN (1c) [O][Hf][N]([Hf][O])([Pt])[Pt]\nHf (1d) [N][Hf](F)(F)([O])([O])[N]\nO (1d) [N][Hf](O[Hf](F)F)[N]", "cif_p1": "data_HfPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPtNOF\n_chemical_formula_sum 'Hf1 Pt1 N1 O1 F1'\n_cell_volume 73.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.44 0.5 0.5 1.0\n Pt Pt0 1 0.2 0.0 0.0 1.0\n N N3 1 0.29 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.58 0.0 0.5 1.0\n", "composition": "FHfNOPt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.44 0.50 0.50\nPt\n0.20 0.00 0.00\nN\n0.29 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.58 0.00 0.50", "composition_energy": 0.331, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05272", "zmatrix": "Ta\nTi 1 3.0\nN 2 2.0 1 44\nN 2 2.0 1 44 3 167\nO 2 1.8 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])[N].[O].[O].[O].[O]\nTi (1b) [N][Ti]([O])([O])([N])([N])[N]\nO (1b) [Ti]O[Ti]\nN (2c) [O][Ti][N]([Ti][O])([Ta])[Ta]", "cif_p1": "data_TaTiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaTiN2O\n_chemical_formula_sum 'Ta1 Ti1 N2 O1'\n_cell_volume 60.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.16 0.0 0.0 1.0\n Ti Ti1 1 0.48 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "N2OTaTi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTa\n0.16 0.00 0.00\nTi\n0.48 0.50 0.50\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.29600000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05277", "zmatrix": "Al\nRu 1 3.3\nS 2 2.2 1 43\nO 1 2.2 2 43 3 -178\nO 2 1.9 3 105 4 -106", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O][Al]([S])([S])[O]\nS (1b) [O][Ru]S([Ru][O])([Al])[Al]\nO (1c) [Al]O[Al].[O][Ru].[O][Ru]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_AlRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlRuSO2\n_chemical_formula_sum 'Al1 Ru1 S1 O2'\n_cell_volume 80.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.23 0.0 0.0 1.0\n Ru Ru1 1 0.52 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AlO2RuS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nAl\n0.23 0.00 0.00\nRu\n0.52 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.9550000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05280", "zmatrix": "Si\nB 1 3.1\nN 1 1.8 2 55\nN 1 1.8 2 55 3 120\nO 1 1.8 2 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nB (1a) [B].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1c) [Si]O[Si]\nSi (1d) [N][Si]([O])([O])([N])([N])[N]\nN (2e) [Si][N][Si]", "cif_p1": "data_SiBN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiBN2O\n_chemical_formula_sum 'Si1 B1 N2 O1'\n_cell_volume 45.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BN2OSi", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nSi\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.513378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05281", "zmatrix": "Ba\nCu 1 3.8\nS 2 2.2 1 54\nO 2 2.2 1 54 3 121\nO 2 2.2 1 54 3 -119", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][S].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [Cu]S[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu]([S])([S])([O])([O])[O]", "cif_p1": "data_BaCuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCuSO2\n_chemical_formula_sum 'Ba1 Cu1 S1 O2'\n_cell_volume 84.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaCuO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7630000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05282", "zmatrix": "Hg\nMo 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Hg].[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg](F)(F)([O])([O])[O]", "cif_p1": "data_HgMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgMoO2F\n_chemical_formula_sum 'Hg1 Mo1 O2 F1'\n_cell_volume 82.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgMoO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nHg\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.611, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05283", "zmatrix": "Mg\nRe 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Mg].[Mg]\nN (1c) [Mg][N][Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg]F.[N].[N].[O].[F]", "cif_p1": "data_MgReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgReNOF\n_chemical_formula_sum 'Mg1 Re1 N1 O1 F1'\n_cell_volume 60.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgNORe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.356, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05284", "zmatrix": "Os\nPd 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nN (1b) [Os][N][Os]\nO (1c) [Os]O[Os]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_OsPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPdNO2\n_chemical_formula_sum 'Os1 Pd1 N1 O2'\n_cell_volume 59.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2OsPd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nOs\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.274, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05285", "zmatrix": "Li\nTi 1 3.1\nO 1 1.8 2 54\nO 1 1.8 3 89 2 -45\nF 1 1.8 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O][Ti](F)(F)([O])([O])[O].[O].[O].[O].[O].[F].[F]\nF (1b) [Li]F.[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[F].[F]", "cif_p1": "data_LiTiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTiO2F\n_chemical_formula_sum 'Li1 Ti1 O2 F1'\n_cell_volume 44.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Ti Ti0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiO2Ti", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nLi\n0.51 0.50 0.50\nTi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21200000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05290", "zmatrix": "Os\nPd 1 3.1\nN 2 2.0 1 43\nN 2 2.0 1 43 3 169\nN 2 2.0 3 74 4 75", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N].[N].[N].[N].[N]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (1b) [Pd][N][Pd]([N])([N])([N])[N]\nN (2c) [N][Pd][N]([Pd][N])([Os])[Os]", "cif_p1": "data_OsPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPdN3\n_chemical_formula_sum 'Os1 Pd1 N3'\n_cell_volume 60.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.16 0.0 0.0 1.0\n Pd Pd1 1 0.52 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3OsPd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nOs\n0.16 0.00 0.00\nPd\n0.52 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29200000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05296", "zmatrix": "Ta\nFe 1 2.9\nS 2 2.8 1 68\nO 2 2.0 1 46 3 -111\nO 2 2.0 3 47 4 89", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([S])([S])[O]\nS (1b) [Ta]S12([Ta])([Fe]O2)[Fe]O1\nO (1c) [O][Fe@]12O[Fe@]([Ta]1)([Ta]2)[O]\nFe (1d) [O][Fe]1([O])([O])([S])SO1\nO (1d) [S][Fe]1OS1.[Fe]", "cif_p1": "data_TaFeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaFeSO2\n_chemical_formula_sum 'Ta1 Fe1 S1 O2'\n_cell_volume 66.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.81 0.0 0.0 1.0\n Fe Fe1 1 0.66 0.5 0.5 1.0\n S S2 1 0.2 0.0 0.5 1.0\n O O3 1 0.65 0.5 0.0 1.0\n O O4 1 0.17 0.5 0.5 1.0\n", "composition": "FeO2STa", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.81 0.00 0.00\nFe\n0.66 0.50 0.50\nS\n0.20 0.00 0.50\nO\n0.65 0.50 0.00\nO\n0.17 0.50 0.50", "composition_energy": 0.488, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05309", "zmatrix": "Ga\nNi 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ni]\nO (1b) [Ga]O[Ga]\nGa (1b) [N][Ga]([O])[N].[N].[N].[O]\nN (2c) [Ga][N][Ga]", "cif_p1": "data_GaNiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaNiN2O\n_chemical_formula_sum 'Ga1 Ni1 N2 O1'\n_cell_volume 60.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaN2NiO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6280000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05327", "zmatrix": "Y\nSb 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Y].[Y]\nN (1c) [Y][N][Y]\nY (1d) [N][Y](F)(F)([O])([O])[N]\nO (1d) [Y]O[Y]", "cif_p1": "data_YSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSbNOF\n_chemical_formula_sum 'Y1 Sb1 N1 O1 F1'\n_cell_volume 85.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSbY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7000000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05339", "zmatrix": "Y\nTi 1 3.2\nO 2 2.2 1 44\nO 2 2.2 1 44 3 -176\nO 1 2.2 3 74 4 -75", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [O][Ti]([O])([O])[O]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (1b) [Y]O[Y]([O])([O])([O])[O]\nO (2c) [Ti]O[Ti].O=[Y].O=[Y]", "cif_p1": "data_YTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTiO3\n_chemical_formula_sum 'Y1 Ti1 O3'\n_cell_volume 77.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.28 0.5 0.5 1.0\n Ti Ti0 1 0.53 0.0 0.0 1.0\n O O2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.8 0.5 0.5 1.0\n", "composition": "O3TiY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.28 0.50 0.50\nTi\n0.53 0.00 0.00\nO\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.80 0.50 0.50", "composition_energy": 0.269, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05345", "zmatrix": "Mn\nPd 1 3.0\nN 1 1.9 2 50\nN 1 1.9 2 50 3 135\nN 2 2.0 3 58 4 62", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N][Mn]([N])([N])[N]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (1b) [Pd][N][Pd]([N])([N])([N])[N]\nN (2c) [N][Pd][N]([Pd][N])([Mn])[Mn]", "cif_p1": "data_MnPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnPdN3\n_chemical_formula_sum 'Mn1 Pd1 N3'\n_cell_volume 58.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.3 0.0 0.0 1.0\n Pd Pd1 1 0.6 0.5 0.5 1.0\n N N2 1 0.29 0.0 0.5 1.0\n N N3 1 0.29 0.5 0.0 1.0\n N N4 1 0.09 0.5 0.5 1.0\n", "composition": "MnN3Pd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.30 0.00 0.00\nPd\n0.60 0.50 0.50\nN\n0.29 0.00 0.50\nN\n0.29 0.50 0.00\nN\n0.09 0.50 0.50", "composition_energy": 0.268, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05346", "zmatrix": "Mn\nNi 1 3.1\nO 1 2.0 2 46\nO 1 1.9 3 100 2 119\nF 1 2.0 2 52 4 -63", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O][Ni][O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Mn]F.O=[Mn].[Ni].[Ni]\nO (1c) [O][Mn]O[Mn][O].[Ni].[Ni]\nO (1d) [Mn]O[Mn]([O])[O]\nMn (1d) [O][Mn](F)(F)([O])([O])[O]", "cif_p1": "data_MnNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNiO2F\n_chemical_formula_sum 'Mn1 Ni1 O2 F1'\n_cell_volume 59.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.14 0.0 0.0 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.52 0.0 0.5 1.0\n", "composition": "FMnNiO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.50 0.50 0.50\nNi\n0.14 0.00 0.00\nO\n0.41 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.52 0.00 0.50", "composition_energy": 0.198, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05363", "zmatrix": "Ba\nTl 1 4.4\nN 1 2.5 2 54\nO 1 2.5 3 89 2 -45\nF 1 2.5 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Ba].[Ba]\nN (1c) [Ba][N][Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba]F.[N].[N].[O].[F]", "cif_p1": "data_BaTlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTlNOF\n_chemical_formula_sum 'Ba1 Tl1 N1 O1 F1'\n_cell_volume 125.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFNOTl", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nBa\n0.51 0.50 0.50\nTl\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.223, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05364", "zmatrix": "Zr\nNi 1 3.0\nN 2 2.1 1 46\nO 1 2.1 2 45 3 -172\nO 1 2.0 4 96 3 103", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N][Ni]([O])([O])[N]\nN (1b) [O][Zr][N]([Zr][O])([Ni])[Ni]\nO (1c) [O][Zr]O[Zr][O].[Ni].[Ni]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]([N])[N]", "cif_p1": "data_ZrNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNiNO2\n_chemical_formula_sum 'Zr1 Ni1 N1 O2'\n_cell_volume 71.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.48 0.5 0.5 1.0\n Ni Ni0 1 0.36 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "NNiO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.48 0.50 0.50\nNi\n0.36 0.00 0.00\nN\n0.37 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.273, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05365", "zmatrix": "Cs\nBe 1 4.0\nO 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Cs].[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[F].[F]", "cif_p1": "data_CsBeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBeO2F\n_chemical_formula_sum 'Cs1 Be1 O2 F1'\n_cell_volume 101.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeCsFO2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCs\n0.50 0.50 0.50\nBe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.3, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05367", "zmatrix": "Be\nNb 1 2.8\nN 1 1.8 2 49\nO 1 1.8 2 49 3 140\nO 1 1.6 4 95 3 95", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Be][N]([Nb])([Nb])[Be]\nO (1c) [Nb][Nb]1[Be]O[Be]1\nO (1d) [Be]O[Be]\nBe (1d) [O][Be][O].[N].[N].[O].[O]", "cif_p1": "data_BeNbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeNbNO2\n_chemical_formula_sum 'Be1 Nb1 N1 O2'\n_cell_volume 43.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n Nb Nb0 1 0.12 0.0 0.0 1.0\n N N2 1 0.46 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BeNNbO2", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.51 0.50 0.50\nNb\n0.12 0.00 0.00\nN\n0.46 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.333, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05372", "zmatrix": "Li\nB 1 3.5\nO 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li]O[Li]", "cif_p1": "data_LiBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBO3\n_chemical_formula_sum 'Li1 B1 O3'\n_cell_volume 64.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BLiO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLi\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.385, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05374", "zmatrix": "Cs\nBe 1 3.4\nO 2 2.0 1 52\nO 2 2.0 1 52 3 126\nO 2 1.7 3 94 4 -94", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Be][O].[Be]\nBe (1b) [O][Be][O].[O].[O].[O].[O]\nO (2c) [Be]O[Be][Cs].[Cs]", "cif_p1": "data_CsBeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBeO3\n_chemical_formula_sum 'Cs1 Be1 O3'\n_cell_volume 60.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n Be Be1 1 0.54 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BeCsO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCs\n0.01 0.00 0.00\nBe\n0.54 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.31, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05375", "zmatrix": "Mo\nPd 1 3.1\nN 2 2.1 1 43\nN 2 2.1 1 43 3 170\nN 2 1.9 3 107 4 -106", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([N])([N])[N].[N].[N].[N].[N]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (1b) [Pd][N][Pd]([N])([N])([N])[N]\nN (2c) [N][Pd][N]([Pd][N])([Mo])[Mo]", "cif_p1": "data_MoPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPdN3\n_chemical_formula_sum 'Mo1 Pd1 N3'\n_cell_volume 61.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.13 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "MoN3Pd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMo\n0.13 0.00 0.00\nPd\n0.50 0.50 0.50\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.31100000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05379", "zmatrix": "Mn\nSn 1 3.3\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sn]\nN (1b) [Mn][N][Mn]\nO (1c) [Mn]O[Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]", "cif_p1": "data_MnSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnSnNO2\n_chemical_formula_sum 'Mn1 Sn1 N1 O2'\n_cell_volume 55.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnNO2Sn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7690000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05387", "zmatrix": "Cr\nPb 1 3.2\nN 1 2.1 2 47\nN 1 2.1 2 47 3 152\nN 2 2.1 3 113 4 -111", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N][Cr]([N])([N])[N]\nPb (1b) [N][Pb]([N])([N])[N].[N].[N]\nN (1b) [Pb][N][Pb]([N])([N])[N].[N]\nN (2c) [N][Pb][N]([Pb][N])([Cr])[Cr]", "cif_p1": "data_CrPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrPbN3\n_chemical_formula_sum 'Cr1 Pb1 N3'\n_cell_volume 78.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.22 0.0 0.0 1.0\n Pb Pb1 1 0.46 0.5 0.5 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n N N4 1 0.94 0.5 0.5 1.0\n", "composition": "CrN3Pb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCr\n0.22 0.00 0.00\nPb\n0.46 0.50 0.50\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nN\n0.94 0.50 0.50", "composition_energy": 0.885, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05397", "zmatrix": "Cd\nSi 1 3.2\nN 2 1.8 1 55\nN 2 1.8 1 55 3 121\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N][Cd]([N])([N])[N].[N].[N].[N].[N].[O].[O].[O].[O]\nSi (1b) [N][Si]([O])([O])([N])([N])[N]\nO (1b) [Si]O[Si]\nN (2c) [Si][N][Si]", "cif_p1": "data_CdSiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSiN2O\n_chemical_formula_sum 'Cd1 Si1 N2 O1'\n_cell_volume 50.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.01 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdN2OSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCd\n0.01 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.561378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05398", "zmatrix": "Sr\nOs 1 3.5\nO 2 2.0 1 54\nO 2 2.0 1 54 3 122\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (1b) [Os]O[Os]\nO (2c) O1[Os]2[Sr][Os]1[Sr]2", "cif_p1": "data_SrOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrOsO3\n_chemical_formula_sum 'Sr1 Os1 O3'\n_cell_volume 64.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.02 0.0 0.0 1.0\n Os Os1 1 0.52 0.5 0.5 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "O3OsSr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.02 0.00 0.00\nOs\n0.52 0.50 0.50\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.45199999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05405", "zmatrix": "Rb\nSn 1 4.0\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nN 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sn]\nRb (1b) [N][Rb].[N].[N].[N].[N].[N]\nN (1b) [Rb][N][Rb]\nN (2c) [Rb][N][Rb]", "cif_p1": "data_RbSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSnN3\n_chemical_formula_sum 'Rb1 Sn1 N3'\n_cell_volume 96.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3RbSn", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8139999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05410", "zmatrix": "La\nBe 1 3.3\nN 2 1.9 1 54\nO 2 1.9 3 91 1 135\nF 2 1.9 4 91 1 45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La](F)(F)(F)(F)([O])([O])([O])([O])([N])([N])[N]\nF (1b) [Be]F.[Be]\nN (1c) [Be][N][Be]\nO (1d) [Be]O[Be]\nBe (1d) [N][Be][O].[N].[O].[F].[F]", "cif_p1": "data_LaBeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBeNOF\n_chemical_formula_sum 'La1 Be1 N1 O1 F1'\n_cell_volume 55.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFLaNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLa\n0.00 0.00 0.00\nBe\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.281, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05421", "zmatrix": "Na\nTe 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Na]\nTe (1b) [O][Te][O].[O].[O].[O].[O]\nO (1b) [Te]O[Te]\nO (2c) [Te]O[Te]", "cif_p1": "data_NaTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTeO3\n_chemical_formula_sum 'Na1 Te1 O3'\n_cell_volume 67.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NaO3Te", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6080000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05442", "zmatrix": "Ge\nW 1 3.0\nN 1 1.9 2 45\nN 1 1.9 2 45 3 157\nN 1 1.8 3 102 4 -101", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])([N])([N])[N].[N].[N]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (1b) [N][Ge]([N])([N])[N].[N][Ge]\nN (2c) [Ge]1[N@@]2[W]3[N@]41[W]2[N@]3[Ge]4", "cif_p1": "data_GeWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeWN3\n_chemical_formula_sum 'Ge1 W1 N3'\n_cell_volume 55.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.52 0.5 0.5 1.0\n W W0 1 0.15 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "GeN3W", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGe\n0.52 0.50 0.50\nW\n0.15 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.653, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05447", "zmatrix": "Mg\nOs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mg]\nOs (1b) [N][Os]([O])([O])([N])([N])[N]\nO (1b) [Os]O[Os]\nN (2c) [Os][N][Os]", "cif_p1": "data_MgOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgOsN2O\n_chemical_formula_sum 'Mg1 Os1 N2 O1'\n_cell_volume 59.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgN2OOs", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.34600000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05454", "zmatrix": "V\nHg 1 3.6\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[V]\nN (1b) [Hg][N][Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg]([O])([O])([O])([O])[N]", "cif_p1": "data_VHgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VHgNO2\n_chemical_formula_sum 'V1 Hg1 N1 O2'\n_cell_volume 72.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgNO2V", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nV\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5900000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05458", "zmatrix": "Re\nTe 1 3.4\nN 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nN (1b) [Re][N][Re]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReTeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReTeNO2\n_chemical_formula_sum 'Re1 Te1 N1 O2'\n_cell_volume 62.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2ReTe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.653, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05459", "zmatrix": "Ti\nTl 1 3.6\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ti]\nTl (1b) [N][Tl]([O])[N].[N].[N].[O]\nO (1b) [Tl]O[Tl]\nN (2c) [Tl][N][Tl]", "cif_p1": "data_TiTlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiTlN2O\n_chemical_formula_sum 'Ti1 Tl1 N2 O1'\n_cell_volume 72.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OTiTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTi\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.895, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05471", "zmatrix": "Cs\nSb 1 3.6\nO 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nSb (1b) [O][Sb]([O])[O].[O].[O].[O]\nO (1b) [Sb]O[Sb]\nO (2c) [Sb]O[Sb]", "cif_p1": "data_CsSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSbO3\n_chemical_formula_sum 'Cs1 Sb1 O3'\n_cell_volume 73.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsO3Sb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCs\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6740000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05478", "zmatrix": "Y\nCr 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) F[Cr].[Cr]\nN (1c) [Cr][N][Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr](F)(F)([O])([O])[N]", "cif_p1": "data_YCrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCrNOF\n_chemical_formula_sum 'Y1 Cr1 N1 O1 F1'\n_cell_volume 61.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNOY", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nY\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.266, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05485", "zmatrix": "La\nTl 1 3.7\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La]([O])([O])([O])([O])([O])([O])([O])([O])([N])([N])[N]\nN (1b) [Tl][N][Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [N][Tl]([O])[O].[N].[O].[O]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_LaTlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTlNO2\n_chemical_formula_sum 'La1 Tl1 N1 O2'\n_cell_volume 77.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaNO2Tl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLa\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8860000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05490", "zmatrix": "Zn\nCo 1 3.3\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Co]\nZn (1b) [N][Zn]([O])([O])([N])([N])[N]\nO (1b) [Zn]O[Zn]\nN (2c) [Zn][N][Zn]", "cif_p1": "data_ZnCoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCoN2O\n_chemical_formula_sum 'Zn1 Co1 N2 O1'\n_cell_volume 53.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CoN2OZn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.336, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05498", "zmatrix": "Cs\nZr 1 3.9\nN 2 2.2 1 51\nO 2 2.0 3 96 1 133\nF 2 2.2 4 93 1 45", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [N][Cs].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Zr].[Zr]\nN (1c) [Zr][N]([Cs])([Cs])[Zr]\nZr (1d) [N][Zr](F)(F)([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_CsZrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsZrNOF\n_chemical_formula_sum 'Cs1 Zr1 N1 O1 F1'\n_cell_volume 88.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.02 0.0 0.0 1.0\n Zr Zr1 1 0.54 0.5 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.52 0.0 0.5 1.0\n", "composition": "CsFNOZr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.02 0.00 0.00\nZr\n0.54 0.50 0.50\nN\n0.49 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.52 0.00 0.50", "composition_energy": 0.293, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05514", "zmatrix": "Cs\nV 1 3.8\nN 2 2.2 1 55\nN 2 2.2 3 90 1 -45\nO 1 2.2 3 45 4 55", "atoms_params": {}, "local_env": "P4/mmm\nV (1a) [N][V]([N])([N])[N]\nO (1c) [Cs]O[Cs].[N].[N].[N].[N]\nCs (1d) [O][Cs].[O]\nN (2f) [V][N][V].[O].[O]", "cif_p1": "data_CsVN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsVN2O\n_chemical_formula_sum 'Cs1 V1 N2 O1'\n_cell_volume 81.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.94 0.5 0.5 1.0\n V V0 1 0.44 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.44 0.5 0.5 1.0\n", "composition": "CsN2OV", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.94 0.50 0.50\nV\n0.44 0.00 0.00\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.44 0.50 0.50", "composition_energy": 0.259, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05522", "zmatrix": "Co\nCu 1 3.2\nO 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nO (1b) [Co]O[Co]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co]", "cif_p1": "data_CoCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoCuO3\n_chemical_formula_sum 'Co1 Cu1 O3'\n_cell_volume 50.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoCuO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCo\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.199, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05537", "zmatrix": "Ru\nPb 1 3.4\nN 1 2.0 2 53\nO 1 2.0 2 48 3 132\nO 1 2.0 4 81 3 -89", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O][Pb][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [Ru][N][Ru].[Pb].[Pb]\nO (1c) [O][Ru]O[Ru][O].[Pb].[Pb]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]\nO (1d) [Ru]O[Ru]([O])[O]", "cif_p1": "data_RuPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuPbNO2\n_chemical_formula_sum 'Ru1 Pb1 N1 O2'\n_cell_volume 64.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.53 0.5 0.5 1.0\n Pb Pb0 1 0.07 0.0 0.0 1.0\n N N2 1 0.52 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "NO2PbRu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRu\n0.53 0.50 0.50\nPb\n0.07 0.00 0.00\nN\n0.52 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.9080000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05538", "zmatrix": "Ta\nPd 1 3.1\nN 2 2.0 1 44\nN 2 2.0 1 44 3 165\nO 2 2.0 4 78 3 -78", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])[N].[O].[O].[O].[O]\nPd (1b) [N][Pd]([O])([O])([N])([N])[N]\nO (1b) [Pd]O[Pd]([N])([N])([N])[N]\nN (2c) [O][Pd][N]([Pd][O])([Ta])[Ta]", "cif_p1": "data_TaPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaPdN2O\n_chemical_formula_sum 'Ta1 Pd1 N2 O1'\n_cell_volume 63.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.25 0.0 0.0 1.0\n Pd Pd1 1 0.56 0.5 0.5 1.0\n N N2 1 0.46 0.0 0.5 1.0\n N N3 1 0.46 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "N2OPdTa", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.25 0.00 0.00\nPd\n0.56 0.50 0.50\nN\n0.46 0.00 0.50\nN\n0.46 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.327, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05543", "zmatrix": "Ba\nTi 1 3.6\nN 2 2.0 1 52\nO 2 2.0 1 53 3 125\nO 2 1.9 4 93 3 94", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Ti][N]([Ba])([Ba])[Ti]\nO (1c) O1[Ti]2[Ba][Ti]1[Ba]2\nTi (1d) [N][Ti]([O])([O])([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_BaTiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTiNO2\n_chemical_formula_sum 'Ba1 Ti1 N1 O2'\n_cell_volume 68.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.51 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "BaNO2Ti", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nTi\n0.51 0.50 0.50\nN\n0.48 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.5700000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05554", "zmatrix": "Re\nAg 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ag]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_ReAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAgN3\n_chemical_formula_sum 'Re1 Ag1 N3'\n_cell_volume 60.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AgN3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30900000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05559", "zmatrix": "Y\nHf 1 3.6\nS 1 2.6 2 73\nO 1 2.3 2 42 3 -125\nO 1 2.4 3 61 4 106", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])[O]\nS (1b) [O][Y]S([Y][O])([Hf])[Hf]\nO (1c) [O][Y]O[Y][O].[Hf].[Hf]\nO (1d) [O][Y](O[Y]([S])[S])[O]\nY (1d) [O][Y]([S])([S])([O])([O])[O]", "cif_p1": "data_YHfSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YHfSO2\n_chemical_formula_sum 'Y1 Hf1 S1 O2'\n_cell_volume 88.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.55 0.5 0.5 1.0\n Hf Hf0 1 0.95 0.0 0.0 1.0\n S S2 1 0.27 0.0 0.5 1.0\n O O3 1 0.72 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "HfO2SY", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nY\n0.55 0.50 0.50\nHf\n0.95 0.00 0.00\nS\n0.27 0.00 0.50\nO\n0.72 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.538, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05561", "zmatrix": "Ti\nMo 1 3.0\nS 2 2.4 1 52\nO 2 2.1 1 45 3 142\nO 1 2.5 3 61 4 88", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O][Mo]([S])([S])[O]\nS (1b) [O][Ti@]12[Mo]3[S@]42[Mo]1[Ti@@]34[O]\nO (1c) [O][Ti]1[Mo]2O[Mo]1[Ti]2[O]\nO (1d) O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])[O]", "cif_p1": "data_TiMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiMoSO2\n_chemical_formula_sum 'Ti1 Mo1 S1 O2'\n_cell_volume 77.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.67 0.5 0.5 1.0\n Mo Mo0 1 0.65 0.0 0.0 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.65 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "MoO2STi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTi\n0.67 0.50 0.50\nMo\n0.65 0.00 0.00\nS\n0.39 0.00 0.50\nO\n0.65 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.467, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05567", "zmatrix": "In\nGe 1 3.7\nS 1 2.5 2 41\nO 1 2.4 2 43 3 172\nO 1 2.5 3 69 4 73", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [S][Ge][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][In]S([In][O])([Ge])[Ge]\nO (1c) [O][In]O[In][O].[Ge].[Ge]\nIn (1d) [O][In]([O])[O].[O].[S].[S]\nO (1d) [O][In]([S])[O].[O][In].[S]", "cif_p1": "data_InGeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InGeSO2\n_chemical_formula_sum 'In1 Ge1 S1 O2'\n_cell_volume 95.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.55 0.5 0.5 1.0\n Ge Ge0 1 0.14 0.0 0.0 1.0\n S S2 1 0.36 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GeInO2S", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nIn\n0.55 0.50 0.50\nGe\n0.14 0.00 0.00\nS\n0.36 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.372, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05569", "zmatrix": "Y\nNb 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Nb][N][Nb]\nO (1c) [Nb]O[Nb]\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_YNbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YNbNO2\n_chemical_formula_sum 'Y1 Nb1 N1 O2'\n_cell_volume 67.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NNbO2Y", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nY\n0.00 0.00 0.00\nNb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.32, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05571", "zmatrix": "Sc\nBe 1 3.1\nS 2 2.2 1 54\nO 1 2.1 2 46 3 -158\nO 1 2.4 4 91 3 123", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [S][Be][S].[O].[O]\nS (1b) [O][Sc]S([Sc][O])([Be])[Be]\nO (1c) [O][Sc]O[Sc][O].[Be].[Be]\nSc (1d) [O][Sc]([S])([S])([O])([O])[O]\nO (1d) [Sc]O[Sc]([S])[S]", "cif_p1": "data_ScBeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBeSO2\n_chemical_formula_sum 'Sc1 Be1 S1 O2'\n_cell_volume 77.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.42 0.5 0.5 1.0\n Be Be0 1 0.24 0.0 0.0 1.0\n S S2 1 0.09 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BeO2SSc", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSc\n0.42 0.50 0.50\nBe\n0.24 0.00 0.00\nS\n0.09 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.498, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05579", "zmatrix": "Cs\nMo 1 3.8\nN 2 2.2 1 55\nN 2 2.2 3 90 1 -45\nN 1 2.2 3 45 4 55", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([N])([N])[N]\nN (1b) [Cs][N][Cs].[N].[N].[N].[N]\nCs (1b) [N][Cs].[N]\nN (2c) [Mo][N][Mo].[N].[N]", "cif_p1": "data_CsMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMoN3\n_chemical_formula_sum 'Cs1 Mo1 N3'\n_cell_volume 84.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.7 0.5 0.5 1.0\n Mo Mo0 1 0.19 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n N N3 1 0.2 0.5 0.0 1.0\n N N4 1 0.2 0.5 0.5 1.0\n", "composition": "CsMoN3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.70 0.50 0.50\nMo\n0.19 0.00 0.00\nN\n0.20 0.00 0.50\nN\n0.20 0.50 0.00\nN\n0.20 0.50 0.50", "composition_energy": 0.30800000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05582", "zmatrix": "Re\nOs 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nN (1b) [Os][N][Os]\nO (1c) [Os]O[Os]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_ReOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReOsNO2\n_chemical_formula_sum 'Re1 Os1 N1 O2'\n_cell_volume 61.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2OsRe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29200000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05589", "zmatrix": "Li\nPd 1 3.1\nN 2 2.0 1 45\nO 2 2.1 1 43 3 167\nO 2 2.1 4 75 3 -80", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li][O].[N].[N].[O].[O].[O].[O].[O]\nN (1b) [O][Pd][N]([Pd][O])([Li])[Li]\nO (1c) [O][Pd]O[Pd][O].[Li].[Li]\nPd (1d) [N][Pd]([O])([O])([O])([O])[N]\nO (1d) [Pd]O[Pd]([O])[O]", "cif_p1": "data_LiPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPdNO2\n_chemical_formula_sum 'Li1 Pd1 N1 O2'\n_cell_volume 63.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.22 0.0 0.0 1.0\n Pd Pd1 1 0.54 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LiNO2Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLi\n0.22 0.00 0.00\nPd\n0.54 0.50 0.50\nN\n0.44 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.262, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05590", "zmatrix": "Sr\nSn 1 3.7\nO 2 2.4 1 43\nO 2 2.4 1 43 3 174\nO 1 2.3 3 112 4 -110", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [O][Sn]([O])([O])[O]\nO (1b) [O][Sr]O[Sr].[O].[O].[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (2c) [Sn]O[Sn].O=[Sr].O=[Sr]", "cif_p1": "data_SrSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSnO3\n_chemical_formula_sum 'Sr1 Sn1 O3'\n_cell_volume 99.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.14 0.0 0.0 1.0\n O O2 1 0.3 0.0 0.5 1.0\n O O3 1 0.3 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "O3SnSr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.50 0.50 0.50\nSn\n0.14 0.00 0.00\nO\n0.30 0.00 0.50\nO\n0.30 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.982, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05594", "zmatrix": "V\nPt 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nPt (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pt]\nV (1b) [N][V]([N])([N])([N])([N])[N]\nN (3c) [V][N][V]", "cif_p1": "data_VPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPtN3\n_chemical_formula_sum 'V1 Pt1 N3'\n_cell_volume 56.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3PtV", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nV\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30300000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05602", "zmatrix": "Sr\nPt 1 4.0\nS 2 2.3 1 47\nO 2 2.2 1 49 3 137\nO 2 2.5 3 76 4 80", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [S][Sr][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Pt]S([Pt][O])([Sr])[Sr]\nO (1c) [O][Pt]O[Pt][O].[Sr].[Sr]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_SrPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPtSO2\n_chemical_formula_sum 'Sr1 Pt1 S1 O2'\n_cell_volume 85.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.57 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2PtSSr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.00 0.00 0.00\nPt\n0.57 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.7090000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05604", "zmatrix": "Sr\nRh 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nRh (1b) [N][Rh]([O])([O])([N])([N])[N]\nO (1b) [Rh]O[Rh]\nN (2c) [Rh][N][Rh]", "cif_p1": "data_SrRhN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrRhN2O\n_chemical_formula_sum 'Sr1 Rh1 N2 O1'\n_cell_volume 64.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2ORhSr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.486, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05605", "zmatrix": "Be\nIr 1 2.8\nO 1 2.0 2 45\nO 1 2.0 2 45 3 170\nO 2 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [O][Be][O].[O].[O]\nO (1b) [Ir]O[Ir]([O])([O])([O])[O]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) [Be]O[Be].[O][Ir].[O][Ir]", "cif_p1": "data_BeIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeIrO3\n_chemical_formula_sum 'Be1 Ir1 O3'\n_cell_volume 60.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.29 0.0 0.0 1.0\n Ir Ir1 1 0.45 0.5 0.5 1.0\n O O2 1 0.34 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "BeIrO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nBe\n0.29 0.00 0.00\nIr\n0.45 0.50 0.50\nO\n0.34 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.338, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05608", "zmatrix": "Ca\nRu 1 3.2\nN 2 2.1 1 51\nO 2 2.1 1 46 3 142\nO 1 2.1 3 56 4 68", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N][Ru]([O])([O])[N]\nN (1b) [O][Ca][N]([Ca][O])([Ru])[Ru]\nO (1c) [O][Ca][Ru]O[Ru][Ca][O]\nO (1d) [O][Ca]O[Ca].[N].[N].[O]\nCa (1d) [O][Ca][O].[N].[N].[O].[O]", "cif_p1": "data_CaRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaRuNO2\n_chemical_formula_sum 'Ca1 Ru1 N1 O2'\n_cell_volume 72.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.57 0.5 0.5 1.0\n Ru Ru0 1 0.26 0.0 0.0 1.0\n N N2 1 0.24 0.0 0.5 1.0\n O O3 1 0.33 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "CaNO2Ru", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.57 0.50 0.50\nRu\n0.26 0.00 0.00\nN\n0.24 0.00 0.50\nO\n0.33 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.483, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05609", "zmatrix": "Pt\nAu 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Au].[Au]\nN (1c) [Au][N][Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au](F)(F)([O])([O])[N]", "cif_p1": "data_PtAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtAuNOF\n_chemical_formula_sum 'Pt1 Au1 N1 O1 F1'\n_cell_volume 75.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFNOPt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nPt\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.298, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05617", "zmatrix": "Y\nIn 1 3.7\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Y]\nF (1b) F[In].[In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [O][In]([O])[O].[O].[F].[F]", "cif_p1": "data_YInO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YInO2F\n_chemical_formula_sum 'Y1 In1 O2 F1'\n_cell_volume 78.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInO2Y", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.841, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05626", "zmatrix": "Na\nCd 1 3.7\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Na].[Na]\nO (1c) [Na]O[Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[O].[O].[O].[F].[F]", "cif_p1": "data_NaCdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCdO2F\n_chemical_formula_sum 'Na1 Cd1 O2 F1'\n_cell_volume 76.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFNaO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.51 0.50 0.50\nCd\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.428, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05636", "zmatrix": "Sr\nY 1 3.5\nO 2 2.4 1 42\nO 2 2.4 1 42 3 -176\nO 1 2.3 3 70 4 -71", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])[O]\nO (1b) [O][Sr]O[Sr].[O].[O].[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (2c) [Y]O[Y].O=[Sr].O=[Sr]", "cif_p1": "data_SrYO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrYO3\n_chemical_formula_sum 'Sr1 Y1 O3'\n_cell_volume 92.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.22 0.5 0.5 1.0\n Y Y0 1 0.55 0.0 0.0 1.0\n O O2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.73 0.5 0.5 1.0\n", "composition": "O3SrY", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.22 0.50 0.50\nY\n0.55 0.00 0.00\nO\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.73 0.50 0.50", "composition_energy": 0.487, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05646", "zmatrix": "Cs\nOs 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 -120\nN 1 2.1 3 45 4 -55", "atoms_params": {}, "local_env": "P4/mmm\nOs (1b) [N][Os]([N])([N])[N]\nCs (1c) [N][Cs].[N]\nN (1d) [Cs][N][Cs].[N].[N].[N].[N]\nN (2e) [Os][N][Os].[N].[N]", "cif_p1": "data_CsOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsOsN3\n_chemical_formula_sum 'Cs1 Os1 N3'\n_cell_volume 77.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.25 0.5 0.5 1.0\n Os Os0 1 0.75 0.0 0.0 1.0\n N N2 1 0.75 0.0 0.5 1.0\n N N3 1 0.75 0.5 0.0 1.0\n N N4 1 0.75 0.5 0.5 1.0\n", "composition": "CsN3Os", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.25 0.50 0.50\nOs\n0.75 0.00 0.00\nN\n0.75 0.00 0.50\nN\n0.75 0.50 0.00\nN\n0.75 0.50 0.50", "composition_energy": 0.28900000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05650", "zmatrix": "Sc\nTl 1 3.6\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sc]\nTl (1b) [N][Tl]([O])[N].[N].[N].[O]\nO (1b) [Tl]O[Tl]\nN (2c) [Tl][N][Tl]", "cif_p1": "data_ScTlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTlN2O\n_chemical_formula_sum 'Sc1 Tl1 N2 O1'\n_cell_volume 72.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OScTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.897, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05654", "zmatrix": "Cr\nAg 1 3.0\nN 1 2.0 2 48\nN 1 2.0 2 48 3 145\nO 2 2.1 4 64 3 -66", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N][Cr]([N])([N])[N]\nO (1b) [Ag]O[Ag]([N])([N])([N])[N]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [O][Ag][N]([Ag][O])([Cr])[Cr]", "cif_p1": "data_CrAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAgN2O\n_chemical_formula_sum 'Cr1 Ag1 N2 O1'\n_cell_volume 67.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.29 0.0 0.0 1.0\n Ag Ag1 1 0.54 0.5 0.5 1.0\n N N2 1 0.3 0.0 0.5 1.0\n N N3 1 0.3 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AgCrN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCr\n0.29 0.00 0.00\nAg\n0.54 0.50 0.50\nN\n0.30 0.00 0.50\nN\n0.30 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.249, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05665", "zmatrix": "Ba\nRe 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) F[Ba]F.[O].[O].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Re].[Re]\nO (1c) [Re]O[Re]\nRe (1d) [O][Re](F)(F)([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_BaReO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaReO2F\n_chemical_formula_sum 'Ba1 Re1 O2 F1'\n_cell_volume 74.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFO2Re", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6000000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05672", "zmatrix": "Sn\nOs 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Sn].[Sn]\nN (1c) [Sn][N][Sn]\nSn (1d) [N][Sn](F)([O])[N].[O].[F]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_SnOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnOsNOF\n_chemical_formula_sum 'Sn1 Os1 N1 O1 F1'\n_cell_volume 73.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOOsSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSn\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7830000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05673", "zmatrix": "Tl\nMo 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Tl]\nMo (1b) [N][Mo]([N])([N])([N])([N])[N]\nN (3c) [Mo][N][Mo]", "cif_p1": "data_TlMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlMoN3\n_chemical_formula_sum 'Tl1 Mo1 N3'\n_cell_volume 68.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MoN3Tl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTl\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.9430000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05674", "zmatrix": "Nb\nMo 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Nb]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo]", "cif_p1": "data_NbMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbMoO3\n_chemical_formula_sum 'Nb1 Mo1 O3'\n_cell_volume 63.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 1.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoNbO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNb\n1.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.295, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05677", "zmatrix": "Mg\nIn 1 3.2\nS 1 2.8 2 73\nO 1 2.2 2 46 3 -114\nO 1 2.1 3 49 4 95", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O][In]([S])[O].[S]\nS (1b) [O][Mg]S([Mg][O])([In])[In]\nO (1c) [O][Mg]O[Mg][O].[In].[In]\nO (1d) [Mg]O[Mg][S].[S]\nMg (1d) [O][Mg][O].[O].[O].[S].[S]", "cif_p1": "data_MgInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgInSO2\n_chemical_formula_sum 'Mg1 In1 S1 O2'\n_cell_volume 79.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.61 0.5 0.5 1.0\n In In0 1 0.86 0.0 0.0 1.0\n S S2 1 0.18 0.0 0.5 1.0\n O O3 1 0.67 0.5 0.0 1.0\n O O4 1 0.13 0.5 0.5 1.0\n", "composition": "InMgO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nMg\n0.61 0.50 0.50\nIn\n0.86 0.00 0.00\nS\n0.18 0.00 0.50\nO\n0.67 0.50 0.00\nO\n0.13 0.50 0.50", "composition_energy": 1.104, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05679", "zmatrix": "La\nZr 1 4.1\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zr]\nF (1b) F[La].[La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [O][La](F)(F)([O])([O])[O]", "cif_p1": "data_LaZrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaZrO2F\n_chemical_formula_sum 'La1 Zr1 O2 F1'\n_cell_volume 102.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Zr Zr0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaO2Zr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.51 0.50 0.50\nZr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.256, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05685", "zmatrix": "Rb\nCa 1 4.0\nO 2 2.3 1 55\nO 2 2.3 1 55 3 120\nO 2 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ca]O[Ca]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [Ca]O[Ca]", "cif_p1": "data_RbCaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCaO3\n_chemical_formula_sum 'Rb1 Ca1 O3'\n_cell_volume 97.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaO3Rb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.00 0.00 0.00\nCa\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.45799999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05690", "zmatrix": "As\nPt 1 3.1\nN 1 2.0 2 43\nN 1 2.0 2 43 3 173\nO 1 1.7 3 106 4 -105", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [O][As][N]([As][O])([Pt])[Pt]", "cif_p1": "data_AsPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPtN2O\n_chemical_formula_sum 'As1 Pt1 N2 O1'\n_cell_volume 60.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.54 0.5 0.5 1.0\n Pt Pt0 1 0.21 0.0 0.0 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AsN2OPt", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAs\n0.54 0.50 0.50\nPt\n0.21 0.00 0.00\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.587, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05691", "zmatrix": "Y\nCo 1 3.2\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Co]O[Co]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co]", "cif_p1": "data_YCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCoO3\n_chemical_formula_sum 'Y1 Co1 O3'\n_cell_volume 52.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoO3Y", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nY\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.266, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05693", "zmatrix": "Rb\nY 1 4.1\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Y]\nF (1b) F[Rb].[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbYO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbYO2F\n_chemical_formula_sum 'Rb1 Y1 O2 F1'\n_cell_volume 101.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Y Y0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RbY", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nRb\n0.51 0.50 0.50\nY\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.282, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05694", "zmatrix": "Ta\nAu 1 3.7\nS 2 2.4 1 40\nO 1 2.2 2 54 3 152\nO 1 1.8 4 91 3 116", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [S][Au][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Ta]S([Ta][O])([Au])[Au]\nO (1c) [O][Ta]O[Ta][O].[Au].[Au]\nTa (1d) [O][Ta]([S])([S])([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAuSO2\n_chemical_formula_sum 'Ta1 Au1 S1 O2'\n_cell_volume 84.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.56 0.5 0.5 1.0\n Au Au0 1 0.08 0.0 0.0 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AuO2STa", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTa\n0.56 0.50 0.50\nAu\n0.08 0.00 0.00\nS\n0.32 0.00 0.50\nO\n0.55 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.514, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05695", "zmatrix": "Ca\nGa 1 3.9\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca]F.[N].[N].[O].[F]", "cif_p1": "data_CaGaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGaNOF\n_chemical_formula_sum 'Ca1 Ga1 N1 O1 F1'\n_cell_volume 91.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFGaNO", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8320000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05699", "zmatrix": "Ta\nV 1 2.9\nN 2 2.1 1 45\nN 2 2.1 1 45 3 172\nO 1 1.9 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nV (1a) [N][V]([N])([N])[N]\nTa (1b) [N][Ta]([O])([O])([N])([N])[N]\nO (1b) [Ta]O[Ta]\nN (2c) [O][Ta][N]([Ta][O])([V])[V]", "cif_p1": "data_TaVN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaVN2O\n_chemical_formula_sum 'Ta1 V1 N2 O1'\n_cell_volume 68.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.43 0.5 0.5 1.0\n V V0 1 0.3 0.0 0.0 1.0\n N N2 1 0.34 0.0 0.5 1.0\n N N3 1 0.34 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n", "composition": "N2OTaV", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.43 0.50 0.50\nV\n0.30 0.00 0.00\nN\n0.34 0.00 0.50\nN\n0.34 0.50 0.00\nO\n0.89 0.50 0.50", "composition_energy": 0.29500000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05705", "zmatrix": "Hg\nAs 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Hg].[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg](F)(F)([O])([O])[O]", "cif_p1": "data_HgAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgAsO2F\n_chemical_formula_sum 'Hg1 As1 O2 F1'\n_cell_volume 80.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFHgO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHg\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8640000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05708", "zmatrix": "B\nTe 1 3.0\nN 1 1.9 2 45\nO 1 1.9 2 45 3 154\nO 1 1.4 3 104 4 -104", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O][Te][O].[N].[N].[O].[O].[O].[O]\nN (1b) [B][N]([Te])([Te])[B].[O].[O]\nO (1c) [B]O[B].[O].[O].[Te].[Te]\nO (1d) [B]=O\nB (1d) [N][B]([O])([O])[N].[O]", "cif_p1": "data_BTeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BTeNO2\n_chemical_formula_sum 'B1 Te1 N1 O2'\n_cell_volume 47.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.57 0.5 0.5 1.0\n Te Te0 1 0.12 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BNO2Te", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nB\n0.57 0.50 0.50\nTe\n0.12 0.00 0.00\nN\n0.44 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.7670000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05709", "zmatrix": "Ta\nCu 1 3.5\nN 1 2.1 2 55\nN 1 2.1 3 90 2 46\nN 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cu]\nTa (1b) [N][Ta]([N])([N])([N])([N])[N]\nN (1b) [Ta][N][Ta]\nN (2c) [Ta][N][Ta]", "cif_p1": "data_TaCuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCuN3\n_chemical_formula_sum 'Ta1 Cu1 N3'\n_cell_volume 69.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CuN3Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nCu\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29300000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05712", "zmatrix": "Cs\nHf 1 3.8\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nO 1 2.2 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Hf]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[N].[N].[N].[N].[O]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsHfN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHfN2O\n_chemical_formula_sum 'Cs1 Hf1 N2 O1'\n_cell_volume 84.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Hf Hf0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsHfN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.50 0.50 0.50\nHf\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.315, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05716", "zmatrix": "Cs\nCa 1 4.3\nS 1 2.5 2 55\nO 1 2.5 3 90 2 -45\nO 1 2.5 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Ca]\nS (1b) [Cs]S[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[S].[S]", "cif_p1": "data_CsCaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.01\n_cell_length_b 5.01\n_cell_length_c 5.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCaSO2\n_chemical_formula_sum 'Cs1 Ca1 S1 O2'\n_cell_volume 125.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Ca Ca0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaCsO2S", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nCs\n0.50 0.50 0.50\nCa\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.677, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05718", "zmatrix": "Cu\nSi 1 3.1\nO 2 1.8 1 55\nO 2 1.8 3 90 1 45\nF 2 1.8 3 90 1 -46", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Si].[Si]\nO (1c) [Si]O[Si]\nSi (1d) [O][Si](F)(F)([O])([O])[O]\nO (1d) [Si]O[Si]", "cif_p1": "data_CuSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 3.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSiO2F\n_chemical_formula_sum 'Cu1 Si1 O2 F1'\n_cell_volume 47.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.99 0.0 0.0 1.0\n Si Si1 1 0.49 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "CuFO2Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCu\n0.99 0.00 0.00\nSi\n0.49 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.310378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05719", "zmatrix": "Cu\nAs 1 3.0\nN 1 2.0 2 44\nO 1 1.9 2 46 3 158\nO 1 1.9 4 100 3 103", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N][As]([O])[N].[O].[O].[O].[O].[O]\nN (1b) [O][Cu][N]([Cu][O])([As])[As]\nO (1c) [O][Cu]O[Cu][O].[As].[As]\nO (1d) [Cu]O[Cu]([O])([O])([N])[N]\nCu (1d) [N][Cu]([O])([O])([O])([O])[N]", "cif_p1": "data_CuAsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAsNO2\n_chemical_formula_sum 'Cu1 As1 N1 O2'\n_cell_volume 55.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.5 0.5 0.5 1.0\n As As0 1 0.14 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AsCuNO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCu\n0.50 0.50 0.50\nAs\n0.14 0.00 0.00\nN\n0.39 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.503, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05727", "zmatrix": "Na\nNi 1 3.7\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1b) F[Na].[Na]\nO (1c) [Na]O[Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[O].[O].[O].[F].[F]", "cif_p1": "data_NaNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNiO2F\n_chemical_formula_sum 'Na1 Ni1 O2 F1'\n_cell_volume 74.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNaNiO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.51 0.50 0.50\nNi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21499999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05728", "zmatrix": "Cr\nCd 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 -120\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cd]\nO (1b) [Cr]O[Cr]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr]", "cif_p1": "data_CrCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCdO3\n_chemical_formula_sum 'Cr1 Cd1 O3'\n_cell_volume 54.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 1.0 0.0 0.0 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdCrO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.50 0.50 0.50\nCd\n1.00 0.00 0.00\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.423, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05729", "zmatrix": "Sb\nSb 1 3.7\nN 2 2.2 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Sb].[Sb]\nN (1c) [Sb][N][Sb]\nSb (1d) [N][Sb]([O])[N].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_Sb2NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sb2NOF\n_chemical_formula_sum 'Sb2 N1 O1 F1'\n_cell_volume 79.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSb2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSb\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.0770000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05731", "zmatrix": "Sn\nOs 1 3.2\nN 1 2.1 2 43\nN 1 2.1 2 43 3 175\nN 1 2.1 4 73 3 -74", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N].[N].[N].[N].[N]\nSn (1b) [N][Sn]([N])([N])[N].[N].[N]\nN (1b) [Sn][N][Sn]([N])([N])[N].[N]\nN (2c) [N][Sn][N]([Sn][N])([Os])[Os]", "cif_p1": "data_SnOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnOsN3\n_chemical_formula_sum 'Sn1 Os1 N3'\n_cell_volume 67.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.65 0.5 0.5 1.0\n Os Os0 1 0.31 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.13 0.5 0.5 1.0\n", "composition": "N3OsSn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSn\n0.65 0.50 0.50\nOs\n0.31 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.13 0.50 0.50", "composition_energy": 0.8109999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05733", "zmatrix": "K\nTl 1 3.9\nN 2 2.3 1 54\nO 2 2.3 1 54 3 121\nO 2 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[K]\nN (1b) [Tl][N][Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [O][Tl]([O])[O].[N].[N].[O]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_KTlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTlNO2\n_chemical_formula_sum 'K1 Tl1 N1 O2'\n_cell_volume 92.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KNO2Tl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.00 0.00 0.00\nTl\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9040000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05742", "zmatrix": "Si\nPb 1 3.2\nN 1 2.2 2 44\nO 1 2.2 2 43 3 174\nO 2 2.3 3 71 4 75", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N][Si]([O])([O])[N]\nN (1b) [O][Pb][N]([Pb][O])([Si])[Si]\nO (1c) [Si]O[Si].[O][Pb].[O][Pb]\nPb (1d) [O][Pb]([O])([O])[O].[N].[N]\nO (1d) [Pb]O[Pb]([O])([O])[N].[N]", "cif_p1": "data_SiPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiPbNO2\n_chemical_formula_sum 'Si1 Pb1 N1 O2'\n_cell_volume 78.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.32 0.0 0.0 1.0\n Pb Pb1 1 0.59 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "NO2PbSi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSi\n0.32 0.00 0.00\nPb\n0.59 0.50 0.50\nN\n0.42 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.9873786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05743", "zmatrix": "Cs\nSi 1 4.3\nS 1 2.5 2 55\nO 1 2.5 2 55 3 -120\nO 1 2.5 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[Si].[S].[S].[S].[S]\nS (1b) [Cs]S[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[S].[S]", "cif_p1": "data_CsSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 4.94\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSiSO2\n_chemical_formula_sum 'Cs1 Si1 S1 O2'\n_cell_volume 120.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Si Si0 1 1.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsO2SSi", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCs\n0.50 0.50 0.50\nSi\n1.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5743786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05750", "zmatrix": "In\nRu 1 3.4\nN 2 2.0 1 54\nN 2 2.0 1 54 3 122\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[In]\nRu (1b) [N][Ru]([O])([O])([N])([N])[N]\nO (1b) [Ru]O[Ru]\nN (2c) [Ru][N][Ru].[In].[In]", "cif_p1": "data_InRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InRuN2O\n_chemical_formula_sum 'In1 Ru1 N2 O1'\n_cell_volume 62.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.02 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InN2ORu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIn\n0.02 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.853, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05752", "zmatrix": "Na\nHg 1 3.9\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Na].[Na]\nN (1c) [Na][N][Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[N].[N].[O].[F].[F]", "cif_p1": "data_NaHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaHgNOF\n_chemical_formula_sum 'Na1 Hg1 N1 O1 F1'\n_cell_volume 93.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNNaO", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nNa\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5940000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05753", "zmatrix": "Re\nAs 1 3.2\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N][Re]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_ReAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAsN3\n_chemical_formula_sum 'Re1 As1 N3'\n_cell_volume 52.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsN3Re", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nRe\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.5820000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05759", "zmatrix": "Si\nIr 1 3.2\nN 1 1.8 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.8 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Si].[Si]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si](F)(F)([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_SiIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiIrNOF\n_chemical_formula_sum 'Si1 Ir1 N1 O1 F1'\n_cell_volume 49.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrNOSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSi\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.38737864077669903, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05768", "zmatrix": "Co\nRu 1 3.4\nO 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nF 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Co].[Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_CoRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoRuO2F\n_chemical_formula_sum 'Co1 Ru1 O2 F1'\n_cell_volume 58.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFO2Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.24, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05771", "zmatrix": "Ti\nRh 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Rh].[Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [O][Rh](F)(F)([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_TiRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiRhO2F\n_chemical_formula_sum 'Ti1 Rh1 O2 F1'\n_cell_volume 67.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RhTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.24, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05778", "zmatrix": "Cu\nTe 1 3.4\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nN (1b) [Te][N][Te]\nO (1c) [Te]O[Te]\nTe (1d) [O][Te][O].[N].[N].[O].[O]\nO (1d) [Te]O[Te]", "cif_p1": "data_CuTeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuTeNO2\n_chemical_formula_sum 'Cu1 Te1 N1 O2'\n_cell_volume 61.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuNO2Te", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCu\n0.00 0.00 0.00\nTe\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5920000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05784", "zmatrix": "V\nGe 1 3.3\nO 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nO 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nV (1b) [O][V]([O])([O])([O])([O])[O]\nO (1b) [V]O[V]\nO (2c) [V]O[V]", "cif_p1": "data_VGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VGeO3\n_chemical_formula_sum 'V1 Ge1 O3'\n_cell_volume 57.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeO3V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.575, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05803", "zmatrix": "Ge\nAs 1 3.1\nN 2 2.0 1 45\nO 2 2.0 1 46 3 153\nO 2 1.7 4 101 3 102", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N][Ge]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][As][N]([As][O])([Ge])[Ge]\nO (1c) [O][As]O[As][O].[Ge].[Ge]\nO (1d) [As]O[As]\nAs (1d) [O][As]([O])[O].[N].[N].[O]", "cif_p1": "data_GeAsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeAsNO2\n_chemical_formula_sum 'Ge1 As1 N1 O2'\n_cell_volume 56.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.13 0.0 0.0 1.0\n As As1 1 0.53 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AsGeNO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGe\n0.13 0.00 0.00\nAs\n0.53 0.50 0.50\nN\n0.42 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.877, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05805", "zmatrix": "Mg\nRh 1 3.1\nN 2 2.0 1 44\nN 2 2.0 1 44 3 165\nO 2 1.9 3 103 4 -102", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N][Mg][N].[N].[N].[O].[O].[O].[O]\nRh (1b) [N][Rh]([O])([O])([N])([N])[N]\nO (1b) [Rh]O[Rh]([N])([N])([N])[N]\nN (2c) [O][Rh][N]([Rh][O])([Mg])[Mg]", "cif_p1": "data_MgRhN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRhN2O\n_chemical_formula_sum 'Mg1 Rh1 N2 O1'\n_cell_volume 63.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.19 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "MgN2ORh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.19 0.00 0.00\nRh\n0.51 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.36200000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05812", "zmatrix": "Ag\nAu 1 3.2\nN 2 2.1 1 58\nO 1 2.1 2 44 3 -149\nO 3 2.1 1 50 4 -80", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N][Au]([O])([O])[N]\nN (1b) [O][Ag]1[Au]2[N][Au]1[Ag]2[O]\nO (1c) [O][Ag]O[Ag][O].[Au].[Au]\nO (1d) [Ag]O[Ag]([O])[O].[N].[N]\nAg (1d) [O][Ag]([O])([O])[O].[N].[N]", "cif_p1": "data_AgAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgAuNO2\n_chemical_formula_sum 'Ag1 Au1 N1 O2'\n_cell_volume 71.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.61 0.5 0.5 1.0\n Au Au0 1 0.31 0.0 0.0 1.0\n N N2 1 0.18 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "AgAuNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.61 0.50 0.50\nAu\n0.31 0.00 0.00\nN\n0.18 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.264, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05813", "zmatrix": "Al\nPd 1 3.3\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[Al].[Al]\nN (1c) [Al][N][Al]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al](F)(F)([O])([O])[N]", "cif_p1": "data_AlPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlPdNOF\n_chemical_formula_sum 'Al1 Pd1 N1 O1 F1'\n_cell_volume 54.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFNOPd", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7320000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05819", "zmatrix": "Nb\nMo 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Nb]\nF (1b) F[Mo].[Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [O][Mo](F)(F)([O])([O])[O]", "cif_p1": "data_NbMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbMoO2F\n_chemical_formula_sum 'Nb1 Mo1 O2 F1'\n_cell_volume 69.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNbO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.285, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05822", "zmatrix": "Tl\nPb 1 3.7\nO 1 2.3 2 45\nO 1 2.3 3 76 2 -58\nF 1 2.3 2 44 4 101", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[F].[F].[Pb]\nF (1b) [O][Tl]F.[O][Tl].[Pb].[Pb]\nO (1c) [O][Tl]O[Tl][O].[Pb].[Pb]\nO (1d) [O][Tl](F)[O].[O][Tl].[F]\nTl (1d) [O][Tl]([O])[O].[O].[F].[F]", "cif_p1": "data_TlPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPbO2F\n_chemical_formula_sum 'Tl1 Pb1 O2 F1'\n_cell_volume 87.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.55 0.5 0.5 1.0\n Pb Pb0 1 0.11 0.0 0.0 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.41 0.0 0.5 1.0\n", "composition": "FO2PbTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.55 0.50 0.50\nPb\n0.11 0.00 0.00\nO\n0.43 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.41 0.00 0.50", "composition_energy": 1.5130000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05826", "zmatrix": "Zr\nBe 1 3.0\nN 2 1.8 1 51\nN 2 1.8 1 51 3 129\nN 2 1.7 3 93 4 -93", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Be][N][Be]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (2c) [Be][N]([Zr])([Zr])[Be]", "cif_p1": "data_ZrBeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.55\n_cell_length_c 3.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrBeN3\n_chemical_formula_sum 'Zr1 Be1 N3'\n_cell_volume 44.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.06 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "BeN3Zr", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nZr\n0.06 0.00 0.00\nBe\n0.50 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.36100000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05829", "zmatrix": "Ta\nRe 1 3.5\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta]\nO (2c) [Ta]O[Ta]", "cif_p1": "data_TaReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaReO3\n_chemical_formula_sum 'Ta1 Re1 O3'\n_cell_volume 67.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3ReTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.327, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05833", "zmatrix": "Nb\nZn 1 3.1\nN 2 2.0 1 46\nN 2 2.0 1 46 3 155\nO 2 2.0 3 81 4 81", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N].[O].[O].[O].[O]\nZn (1b) [N][Zn]([O])([O])([N])([N])[N]\nO (1b) [Zn]O[Zn]([N])([N])([N])[N]\nN (2c) [O][Zn][N]([Zn][O])([Nb])[Nb]", "cif_p1": "data_NbZnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbZnN2O\n_chemical_formula_sum 'Nb1 Zn1 N2 O1'\n_cell_volume 58.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.27 0.0 0.0 1.0\n Zn Zn1 1 0.61 0.5 0.5 1.0\n N N2 1 0.52 0.0 0.5 1.0\n N N3 1 0.52 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n", "composition": "N2NbOZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNb\n0.27 0.00 0.00\nZn\n0.61 0.50 0.50\nN\n0.52 0.00 0.50\nN\n0.52 0.50 0.00\nO\n0.09 0.50 0.50", "composition_energy": 0.381, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05836", "zmatrix": "Cd\nSn 1 3.8\nO 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Cd].[Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd](F)(F)([O])([O])[O]", "cif_p1": "data_CdSnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSnO2F\n_chemical_formula_sum 'Cd1 Sn1 O2 F1'\n_cell_volume 81.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFO2Sn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9650000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05841", "zmatrix": "Cd\nRh 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nN (1b) [Cd][N][Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [N][Cd]([O])([O])([O])([O])[N]", "cif_p1": "data_CdRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdRhNO2\n_chemical_formula_sum 'Cd1 Rh1 N1 O2'\n_cell_volume 72.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdNO2Rh", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.47000000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05843", "zmatrix": "Al\nTl 1 3.6\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Al]\nN (1b) [Tl][N][Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [N][Tl]([O])[N].[O].[O].[O]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_AlTlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlTlNO2\n_chemical_formula_sum 'Al1 Tl1 N1 O2'\n_cell_volume 73.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlNO2Tl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAl\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.374, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05845", "zmatrix": "Co\nSn 1 3.3\nS 1 2.2 2 50\nO 2 2.3 1 44 3 -158\nO 2 2.5 3 62 4 80", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O][Co]([S])([S])[O]\nS (1b) [O][Sn]S([Sn][O])([Co])[Co]\nO (1c) [O][Sn]O[Sn][O].[Co].[Co]\nSn (1d) [O][Sn]([O])([O])[O].[S].[S]\nO (1d) [Sn]O[Sn]([S])[S]", "cif_p1": "data_CoSnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSnSO2\n_chemical_formula_sum 'Co1 Sn1 S1 O2'\n_cell_volume 86.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.45 0.0 0.0 1.0\n Sn Sn1 1 0.66 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n", "composition": "CoO2SSn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCo\n0.45 0.00 0.00\nSn\n0.66 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.11 0.50 0.50", "composition_energy": 0.9750000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05847", "zmatrix": "Zr\nZn 1 3.1\nN 2 2.1 1 45\nO 1 2.1 2 46 3 178\nO 1 2.0 4 94 3 106", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N][Zn]([O])([O])[N]\nN (1b) [O][Zr][N]([Zr][O])([Zn])[Zn]\nO (1c) O1[Zr]2[Zn][Zr]1[Zn]2\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]([N])[N]", "cif_p1": "data_ZrZnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrZnNO2\n_chemical_formula_sum 'Zr1 Zn1 N1 O2'\n_cell_volume 74.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.47 0.5 0.5 1.0\n Zn Zn0 1 0.28 0.0 0.0 1.0\n N N2 1 0.33 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "NO2ZnZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.47 0.50 0.50\nZn\n0.28 0.00 0.00\nN\n0.33 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.382, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05851", "zmatrix": "Ba\nY 1 3.6\nO 2 2.4 1 44\nO 2 2.4 1 44 3 167\nO 1 2.4 4 68 3 -70", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])[O]\nO (1b) [O][Ba]O[Ba].[O].[O].[O]\nBa (1b) [O][Ba][O].[O].[O].[O].[O]\nO (2c) [O][Ba][Ba][O].[Y]O[Y]", "cif_p1": "data_BaYO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaYO3\n_chemical_formula_sum 'Ba1 Y1 O3'\n_cell_volume 101.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.55 0.5 0.5 1.0\n Y Y0 1 0.24 0.0 0.0 1.0\n O O2 1 0.35 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "BaO3Y", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.55 0.50 0.50\nY\n0.24 0.00 0.00\nO\n0.35 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.6160000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05855", "zmatrix": "La\nTl 1 3.9\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nN 1 2.2 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Tl]\nLa (1b) [N][La]([N])([N])([N])([N])[N]\nN (3c) [La][N][La]", "cif_p1": "data_LaTlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTlN3\n_chemical_formula_sum 'La1 Tl1 N3'\n_cell_volume 88.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LaN3Tl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.9039999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05858", "zmatrix": "Nb\nTl 1 3.4\nS 1 2.5 2 63\nO 1 2.3 2 45 3 126\nO 3 2.3 2 49 4 -76", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O][Nb]([S])([S])[O]\nS (1b) [Nb]S[Nb].[O].[O]\nO (1c) [O][Tl]1[Nb]2O[Nb]1[Tl]2[O]\nTl (1d) [O][Tl]([O])[O].[O]\nO (1d) [Tl]O[Tl]([O])[O].[S].[S]", "cif_p1": "data_NbTlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTlSO2\n_chemical_formula_sum 'Nb1 Tl1 S1 O2'\n_cell_volume 93.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.34 0.0 0.0 1.0\n Tl Tl1 1 0.57 0.5 0.5 1.0\n S S2 1 0.09 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "NbO2STl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nNb\n0.34 0.00 0.00\nTl\n0.57 0.50 0.50\nS\n0.09 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 1.1330000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05862", "zmatrix": "Cr\nRu 1 3.0\nN 1 1.9 2 45\nN 1 1.9 2 45 3 157\nN 1 1.7 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Cr][N][Cr]\nCr (1b) [N][Cr]([N])([N])([N])([N])[N]\nN (2c) [N][Cr][N]([Cr][N])([Ru])[Ru]", "cif_p1": "data_CrRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrRuN3\n_chemical_formula_sum 'Cr1 Ru1 N3'\n_cell_volume 54.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.54 0.5 0.5 1.0\n Ru Ru0 1 0.15 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "CrN3Ru", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.54 0.50 0.50\nRu\n0.15 0.00 0.00\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.278, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05863", "zmatrix": "Si\nSb 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Si]\nSb (1b) [O][Sb]([O])[O].[O].[O].[O]\nO (1b) [Sb]O[Sb]\nO (2c) [Sb]O[Sb]", "cif_p1": "data_SiSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiSbO3\n_chemical_formula_sum 'Si1 Sb1 O3'\n_cell_volume 67.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3SbSi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSi\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7643786407766993, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05864", "zmatrix": "Os\nAu 1 3.4\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nOs (1a) [O][Os]([O])([O])([O])([O])[O]\nAu (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nO (3d) [Os]O[Os]", "cif_p1": "data_OsAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsAuO3\n_chemical_formula_sum 'Os1 Au1 O3'\n_cell_volume 61.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuO3Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nOs\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.256, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05876", "zmatrix": "Cd\nAg 1 3.3\nS 1 3.4 2 76\nO 1 2.3 2 45 3 113\nO 1 2.2 3 41 4 -95", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O][Ag]([S])([S])[O]\nS (1b) [O][Cd]1[Ag]2S[Ag]1[Cd]2[O]\nO (1c) [O][Cd]O[Cd][O].[Ag].[Ag]\nO (1d) [Cd]O[Cd]([O])[O].[S].[S]\nCd (1d) [O][Cd]([O])([O])[O].[S].[S]", "cif_p1": "data_CdAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAgSO2\n_chemical_formula_sum 'Cd1 Ag1 S1 O2'\n_cell_volume 91.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.38 0.5 0.5 1.0\n Ag Ag0 1 0.17 0.0 0.0 1.0\n S S2 1 0.95 0.0 0.5 1.0\n O O3 1 0.31 0.5 0.0 1.0\n O O4 1 0.86 0.5 0.5 1.0\n", "composition": "AgCdO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCd\n0.38 0.50 0.50\nAg\n0.17 0.00 0.00\nS\n0.95 0.00 0.50\nO\n0.31 0.50 0.00\nO\n0.86 0.50 0.50", "composition_energy": 0.6580000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05878", "zmatrix": "Mn\nCd 1 3.9\nS 2 2.2 1 54\nO 2 2.2 1 54 3 121\nO 2 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Mn]\nS (1b) [Cd]S[Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd]([S])([S])([O])([O])[O]", "cif_p1": "data_MnCdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCdSO2\n_chemical_formula_sum 'Mn1 Cd1 S1 O2'\n_cell_volume 89.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdMnO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nMn\n0.00 0.00 0.00\nCd\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.635, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05883", "zmatrix": "Mg\nRe 1 3.0\nS 1 3.1 2 74\nO 1 2.1 2 44 3 -117\nO 1 2.0 3 41 4 96", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O][Re]([S])([S])[O]\nS (1b) [Re]S12([Re])([Mg]O2)[Mg]O1\nO (1c) [O][Mg]O[Mg][O].[Re].[Re]\nO (1d) [Mg]OS[Mg][S]\nMg (1d) [O][Mg][O].[S]O[S].[O]", "cif_p1": "data_MgReSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgReSO2\n_chemical_formula_sum 'Mg1 Re1 S1 O2'\n_cell_volume 70.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.67 0.5 0.5 1.0\n Re Re0 1 0.85 0.0 0.0 1.0\n S S2 1 0.11 0.0 0.5 1.0\n O O3 1 0.75 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "MgO2ReS", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.67 0.50 0.50\nRe\n0.85 0.00 0.00\nS\n0.11 0.00 0.50\nO\n0.75 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.571, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05899", "zmatrix": "Y\nSb 1 3.5\nS 1 3.1 2 76\nO 1 2.4 2 44 3 -119\nO 1 2.1 3 48 4 99", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O][Sb]([S])[O].[S]\nS (1b) [O][Y]S([Y][O])([Sb])[Sb]\nO (1c) [O][Y]O[Y][O].[Sb].[Sb]\nY (1d) [O][Y](=O)([O])[O]\nO (1d) [Y]O[Y]([S])[S]", "cif_p1": "data_YSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSbSO2\n_chemical_formula_sum 'Y1 Sb1 S1 O2'\n_cell_volume 97.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.61 0.5 0.5 1.0\n Sb Sb0 1 0.89 0.0 0.0 1.0\n S S2 1 0.16 0.0 0.5 1.0\n O O3 1 0.72 0.5 0.0 1.0\n O O4 1 0.15 0.5 0.5 1.0\n", "composition": "O2SSbY", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nY\n0.61 0.50 0.50\nSb\n0.89 0.00 0.00\nS\n0.16 0.00 0.50\nO\n0.72 0.50 0.00\nO\n0.15 0.50 0.50", "composition_energy": 0.915, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05903", "zmatrix": "Ba\nRe 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Re].[Re]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_BaReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaReNOF\n_chemical_formula_sum 'Ba1 Re1 N1 O1 F1'\n_cell_volume 71.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFNORe", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.609, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05904", "zmatrix": "Ba\nFe 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Ba].[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[F].[F]", "cif_p1": "data_BaFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaFeO2F\n_chemical_formula_sum 'Ba1 Fe1 O2 F1'\n_cell_volume 114.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFFeO2", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.547, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05917", "zmatrix": "Os\nPb 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pb]\nOs (1b) [N][Os]([O])([O])([N])([N])[N]\nO (1b) [Os]O[Os]\nN (2c) [Os][N][Os].[Pb].[Pb]", "cif_p1": "data_OsPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPbN2O\n_chemical_formula_sum 'Os1 Pb1 N2 O1'\n_cell_volume 63.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.02 0.0 0.0 1.0\n N N2 1 0.51 0.0 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "N2OOsPb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nOs\n0.51 0.50 0.50\nPb\n0.02 0.00 0.00\nN\n0.51 0.00 0.50\nN\n0.51 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8980000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05923", "zmatrix": "Ca\nFe 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca]F.[O].[O].[O].[F]", "cif_p1": "data_CaFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaFeO2F\n_chemical_formula_sum 'Ca1 Fe1 O2 F1'\n_cell_volume 84.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFFeO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.421, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05928", "zmatrix": "Ba\nTa 1 3.6\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nTa (1b) [N][Ta]([O])([O])([N])([N])[N]\nO (1b) [Ta]O[Ta]\nN (2c) [Ta][N][Ta]", "cif_p1": "data_BaTaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTaN2O\n_chemical_formula_sum 'Ba1 Ta1 N2 O1'\n_cell_volume 73.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaN2OTa", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nTa\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.643, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05939", "zmatrix": "Mo\nIr 1 3.5\nS 2 2.2 1 44\nO 2 2.2 1 44 3 161\nO 2 2.3 4 76 3 -77", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O][Mo]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Ir]S([Ir][O])([Mo])[Mo]\nO (1c) [O][Ir]O[Ir][O].[Mo].[Mo]\nO (1d) [Ir]O[Ir]([S])([S])([O])[O]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_MoIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoIrSO2\n_chemical_formula_sum 'Mo1 Ir1 S1 O2'\n_cell_volume 79.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.16 0.0 0.0 1.0\n Ir Ir1 1 0.54 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "IrMoO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nMo\n0.16 0.00 0.00\nIr\n0.54 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.523, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05943", "zmatrix": "Si\nPb 1 3.2\nN 1 2.1 2 46\nN 1 2.1 2 46 3 157\nN 2 2.2 3 66 4 68", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N][Si]([N])([N])[N]\nPb (1b) [N][Pb]([N])([N])[N].[N].[N]\nN (1b) [Pb][N][Pb]([N])([N])[N].[N]\nN (2c) [N][Pb][N]([Pb][N])([Si])[Si]", "cif_p1": "data_SiPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiPbN3\n_chemical_formula_sum 'Si1 Pb1 N3'\n_cell_volume 76.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.27 0.0 0.0 1.0\n Pb Pb1 1 0.56 0.5 0.5 1.0\n N N2 1 0.34 0.0 0.5 1.0\n N N3 1 0.34 0.5 0.0 1.0\n N N4 1 0.04 0.5 0.5 1.0\n", "composition": "N3PbSi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSi\n0.27 0.00 0.00\nPb\n0.56 0.50 0.50\nN\n0.34 0.00 0.50\nN\n0.34 0.50 0.00\nN\n0.04 0.50 0.50", "composition_energy": 1.005378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05954", "zmatrix": "Rb\nCu 1 4.0\nN 1 2.3 2 54\nN 1 2.3 3 90 2 -44\nN 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cu]\nRb (1b) [N][Rb].[N].[N].[N].[N].[N]\nN (1b) [Rb][N][Rb]\nN (2c) [Rb][N][Rb]", "cif_p1": "data_RbCuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCuN3\n_chemical_formula_sum 'Rb1 Cu1 N3'\n_cell_volume 94.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CuN3Rb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.252, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05955", "zmatrix": "Sc\nRh 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[Rh].[Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [O][Rh](F)(F)([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_ScRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScRhO2F\n_chemical_formula_sum 'Sc1 Rh1 O2 F1'\n_cell_volume 68.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RhSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.242, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05961", "zmatrix": "K\nV 1 3.5\nN 2 2.0 1 52\nO 2 2.0 1 53 3 126\nO 2 1.8 4 94 3 94", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N][K].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [K][N]([V])([V])[K]\nO (1c) [K][V]O[V][K]\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_KVNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KVNO2\n_chemical_formula_sum 'K1 V1 N1 O2'\n_cell_volume 61.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.01 0.0 0.0 1.0\n V V1 1 0.53 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "KNO2V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.01 0.00 0.00\nV\n0.53 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.24, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05965", "zmatrix": "Re\nRu 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nRe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Re]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([N])([N])[N]\nN (2e) [Ru][N][Ru]", "cif_p1": "data_ReRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReRuN2O\n_chemical_formula_sum 'Re1 Ru1 N2 O1'\n_cell_volume 59.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OReRu", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.32, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05976", "zmatrix": "B\nB 1 2.7\nO 2 1.8 1 42\nO 2 1.3 3 108 1 111\nF 2 1.8 1 43 3 -172", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [O][B][O].[O].[O].[O].[O].[F].[F]\nF (1b) [B]F.[B].[B].[B].[O].[O]\nO (1c) [B]O[B].[B].[B].[O].[O]\nO (1d) [B]=O\nB (1d) [O][B](F)(F)[O].[O]", "cif_p1": "data_B2O2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2O2F\n_chemical_formula_sum 'B2 O2 F1'\n_cell_volume 41.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.19 0.0 0.0 1.0\n B B1 1 0.56 0.5 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.41 0.0 0.5 1.0\n", "composition": "B2FO2", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nB\n0.19 0.00 0.00\nB\n0.56 0.50 0.50\nO\n0.40 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.41 0.00 0.50", "composition_energy": 0.53, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05994", "zmatrix": "Cu\nHg 1 3.6\nO 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nO (1b) [Hg]O[Hg]\nHg (1b) [O][Hg]([O])([O])([O])([O])[O]\nO (2c) [Hg]O[Hg]", "cif_p1": "data_CuHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuHgO3\n_chemical_formula_sum 'Cu1 Hg1 O3'\n_cell_volume 71.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuHgO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCu\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5700000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-05995", "zmatrix": "Nb\nAu 1 3.1\nN 1 2.1 2 44\nN 1 2.1 2 44 3 174\nO 1 1.8 3 102 4 -101", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N][Au]([N])([N])[N]\nNb (1b) [N][Nb]([O])([O])([N])([N])[N]\nO (1b) [Nb]O[Nb]\nN (2c) [O][Nb][N]([Nb][O])([Au])[Au]", "cif_p1": "data_NbAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAuN2O\n_chemical_formula_sum 'Nb1 Au1 N2 O1'\n_cell_volume 72.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.49 0.5 0.5 1.0\n Au Au0 1 0.25 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "AuN2NbO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.49 0.50 0.50\nAu\n0.25 0.00 0.00\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.29600000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05996", "zmatrix": "Ga\nPd 1 3.0\nN 2 2.1 1 43\nN 2 2.1 1 43 3 179\nO 2 2.1 4 76 3 -76", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N]\nPd (1b) [N][Pd]([O])([O])([N])([N])[N]\nO (1b) [Pd]O[Pd]([N])([N])([N])[N]\nN (2c) [O][Pd][N]([Pd][O])([Ga])[Ga]", "cif_p1": "data_GaPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPdN2O\n_chemical_formula_sum 'Ga1 Pd1 N2 O1'\n_cell_volume 65.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.27 0.0 0.0 1.0\n Pd Pd1 1 0.53 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaN2OPd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.27 0.00 0.00\nPd\n0.53 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.661, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-05999", "zmatrix": "Si\nAs 1 3.2\nN 1 1.8 2 55\nN 1 1.8 2 55 3 120\nN 1 1.8 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nAs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[As]\nSi (1b) [N][Si]([N])([N])([N])([N])[N]\nN (3c) [Si][N][Si]", "cif_p1": "data_SiAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 3.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiAsN3\n_chemical_formula_sum 'Si1 As1 N3'\n_cell_volume 49.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsN3Si", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSi\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.651378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06001", "zmatrix": "Nb\nV 1 3.8\nS 1 2.2 2 55\nO 1 2.2 2 55 3 120\nO 1 2.2 2 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nV (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[V]\nS (1c) [Nb]S#[Nb]\nNb (1d) [O][Nb]([S])([S])([O])([O])[O]\nO (2e) [Nb]O[Nb]", "cif_p1": "data_NbVSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbVSO2\n_chemical_formula_sum 'Nb1 V1 S1 O2'\n_cell_volume 82.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.5 0.5 0.5 1.0\n V V0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NbO2SV", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNb\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.46900000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06005", "zmatrix": "Co\nSi 1 3.1\nN 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Co]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (2e) [Si]O[Si]", "cif_p1": "data_CoSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSiNO2\n_chemical_formula_sum 'Co1 Si1 N1 O2'\n_cell_volume 45.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoNO2Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCo\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.33837864077669905, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06006", "zmatrix": "Hf\nAs 1 3.7\nO 2 2.1 1 54\nO 2 1.8 3 92 1 135\nF 2 2.1 4 93 1 45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hf]\nF (1b) F[As].[As].[Hf].[Hf]\nO (1c) [As]O[As]\nAs (1d) [O][As]([O])[O].[O].[F].[F]\nO (1d) [O][As].[As]", "cif_p1": "data_HfAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAsO2F\n_chemical_formula_sum 'Hf1 As1 O2 F1'\n_cell_volume 73.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.01 0.0 0.0 1.0\n As As1 1 0.52 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFHfO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.01 0.00 0.00\nAs\n0.52 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.551, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06012", "zmatrix": "Cu\nRh 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nO (1b) [Cu]O[Cu]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) [Cu]O[Cu]", "cif_p1": "data_CuRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuRhO3\n_chemical_formula_sum 'Cu1 Rh1 O3'\n_cell_volume 53.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuO3Rh", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCu\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.238, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06013", "zmatrix": "V\nNi 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nNi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ni]\nV (1b) [N][V]([N])([N])([N])([N])[N]\nN (3c) [V][N][V]", "cif_p1": "data_VNiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VNiN3\n_chemical_formula_sum 'V1 Ni1 N3'\n_cell_volume 55.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NiV", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nV\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.23800000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06017", "zmatrix": "Sr\nNb 1 4.0\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Nb]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [N][Sr][O].[N].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrNbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNbNOF\n_chemical_formula_sum 'Sr1 Nb1 N1 O1 F1'\n_cell_volume 100.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Nb Nb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNbOSr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.50 0.50 0.50\nNb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.473, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06018", "zmatrix": "La\nSc 1 3.6\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nN 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([N])([N])([N])([N])([N])([N])([N])([N])([N])([N])[N]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]\nN (2c) [Sc][N]([La])([La])[Sc]", "cif_p1": "data_LaScN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaScN3\n_chemical_formula_sum 'La1 Sc1 N3'\n_cell_volume 72.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.01 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LaN3Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLa\n0.01 0.00 0.00\nSc\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.24300000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06025", "zmatrix": "Cr\nIn 1 3.7\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[In].[In]\nN (1c) [In][N][In]\nO (1d) [In]O[In]\nIn (1d) [N][In]([O])[N].[O].[F].[F]", "cif_p1": "data_CrInNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrInNOF\n_chemical_formula_sum 'Cr1 In1 N1 O1 F1'\n_cell_volume 78.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFInNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCr\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7930000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06036", "zmatrix": "Na\nZr 1 3.6\nN 2 2.2 1 43\nN 2 2.2 1 43 3 159\nO 1 2.0 3 55 4 60", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])[N]\nO (1b) [Na]O[Na].[N].[N].[N].[N]\nNa (1b) [O][Na].[N].[N].[N].[N].[O]\nN (2c) [Zr]N=[Zr].[O][Na].[O][Na]", "cif_p1": "data_NaZrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaZrN2O\n_chemical_formula_sum 'Na1 Zr1 N2 O1'\n_cell_volume 68.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.65 0.5 0.5 1.0\n Zr Zr0 1 0.12 0.0 0.0 1.0\n N N2 1 0.3 0.0 0.5 1.0\n N N3 1 0.3 0.5 0.0 1.0\n O O4 1 0.15 0.5 0.5 1.0\n", "composition": "N2NaOZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.65 0.50 0.50\nZr\n0.12 0.00 0.00\nN\n0.30 0.00 0.50\nN\n0.30 0.50 0.00\nO\n0.15 0.50 0.50", "composition_energy": 0.29700000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06037", "zmatrix": "Ag\nSb 1 3.3\nN 1 2.1 2 43\nN 1 2.1 2 43 3 166\nO 1 2.1 4 74 3 -75", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [N][Sb]([N])[N].[N].[O].[O].[O].[O]\nO (1b) [Ag]O[Ag]([N])([N])([N])[N]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [O][Ag][N]([Ag][O])([Sb])[Sb]", "cif_p1": "data_AgSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgSbN2O\n_chemical_formula_sum 'Ag1 Sb1 N2 O1'\n_cell_volume 70.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.55 0.5 0.5 1.0\n Sb Sb0 1 0.17 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "AgN2OSb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.55 0.50 0.50\nSb\n0.17 0.00 0.00\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.683, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06053", "zmatrix": "Co\nSi 1 3.1\nN 2 1.8 1 55\nN 2 1.8 3 90 1 -45\nN 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Co]\nSi (1b) [N][Si]([N])([N])([N])([N])[N]\nN (1b) [Si][N][Si]\nN (2c) [Si][N][Si]", "cif_p1": "data_CoSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSiN3\n_chemical_formula_sum 'Co1 Si1 N3'\n_cell_volume 46.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.51 0.0 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CoN3Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCo\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.51 0.00 0.50\nN\n0.51 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.35637864077669906, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06060", "zmatrix": "Sb\nMo 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Sb].[Sb]\nN (1c) [Sb][N][Sb]\nSb (1d) [N][Sb]([O])[N].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_SbMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbMoNOF\n_chemical_formula_sum 'Sb1 Mo1 N1 O1 F1'\n_cell_volume 75.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNOSb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSb\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6840000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06075", "zmatrix": "Zn\nCd 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 3 90 2 45", "atoms_params": {}, "local_env": "P4/mmm\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cd]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn]([O])([O])([O])([O])[N]\nO (2e) [Zn]O[Zn]", "cif_p1": "data_ZnCdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCdNO2\n_chemical_formula_sum 'Zn1 Cd1 N1 O2'\n_cell_volume 60.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdNO2Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5409999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06081", "zmatrix": "Ta\nIr 1 3.1\nN 1 2.1 2 44\nN 1 2.1 2 44 3 167\nN 1 1.9 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [N][Ir]([N])([N])[N].[N].[N].[N].[N]\nTa (1b) [N][Ta]([N])([N])([N])([N])[N]\nN (1b) [Ta][N][Ta]([N])([N])([N])[N]\nN (2c) [N][Ta][N]([Ta][N])([Ir])[Ir]", "cif_p1": "data_TaIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaIrN3\n_chemical_formula_sum 'Ta1 Ir1 N3'\n_cell_volume 68.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.47 0.5 0.5 1.0\n Ir Ir0 1 0.19 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n N N4 1 0.95 0.5 0.5 1.0\n", "composition": "IrN3Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.47 0.50 0.50\nIr\n0.19 0.00 0.00\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nN\n0.95 0.50 0.50", "composition_energy": 0.36100000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06083", "zmatrix": "Na\nRe 1 3.1\nS 1 3.2 2 75\nO 2 2.1 1 45 3 127\nO 1 2.0 3 41 4 101", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O][Re]([S])([S])[O]\nS (1b) [Na]OS(O[Na])([Re])[Re]\nO (1c) [Re]O[Re].[O][Na].[O][Na]\nO (1d) [Na]O[S].[O][Na].[O].[S]\nNa (1d) [O][Na].[O].[O].[O]", "cif_p1": "data_NaReSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaReSO2\n_chemical_formula_sum 'Na1 Re1 S1 O2'\n_cell_volume 73.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.64 0.5 0.5 1.0\n Re Re0 1 0.83 0.0 0.0 1.0\n S S2 1 0.07 0.0 0.5 1.0\n O O3 1 0.79 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "NaO2ReS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.64 0.50 0.50\nRe\n0.83 0.00 0.00\nS\n0.07 0.00 0.50\nO\n0.79 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.49, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06088", "zmatrix": "In\nIn 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 121\nN 2 2.2 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[In]\nN (1b) [In][N][In]\nIn (1b) [N][In]([N])[N].[N].[N].[N]\nN (2c) [In][N][In]", "cif_p1": "data_In2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In2N3\n_chemical_formula_sum 'In2 N3'\n_cell_volume 87.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "In2N3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nIn\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 1.4049999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06089", "zmatrix": "Ti\nCd 1 3.8\nS 2 2.2 1 54\nO 2 2.2 1 54 3 121\nO 2 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Ti]\nS (1b) [Cd]S[Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd]([S])([S])([O])([O])[O]", "cif_p1": "data_TiCdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCdSO2\n_chemical_formula_sum 'Ti1 Cd1 S1 O2'\n_cell_volume 86.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdO2STi", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTi\n0.00 0.00 0.00\nCd\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.639, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06091", "zmatrix": "Cs\nOs 1 3.7\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) F[Cs].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Os].[Os]\nO (1c) [Os]O[Os]\nOs (1d) [O][Os](F)(F)([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_CsOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsOsO2F\n_chemical_formula_sum 'Cs1 Os1 O2 F1'\n_cell_volume 75.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFO2Os", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCs\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.252, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06093", "zmatrix": "K\nGa 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) F[K].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_KGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGaO2F\n_chemical_formula_sum 'K1 Ga1 O2 F1'\n_cell_volume 68.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaKO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.00 0.00 0.00\nGa\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6200000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06101", "zmatrix": "Co\nSi 1 3.1\nO 1 2.0 2 46\nO 1 1.9 3 99 2 -118\nF 1 2.0 2 49 3 146", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[F].[F].[Si]\nF (1b) F[Co].[Si].[Si].[Co]\nO (1c) [O][Co]O[Co][O].[Si].[Si]\nO (1d) [Co]O[Co]([O])[O]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_CoSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSiO2F\n_chemical_formula_sum 'Co1 Si1 O2 F1'\n_cell_volume 60.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.52 0.5 0.5 1.0\n Si Si0 1 0.87 0.0 0.0 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n F F2 1 0.55 0.0 0.5 1.0\n", "composition": "CoFO2Si", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.52 0.50 0.50\nSi\n0.87 0.00 0.00\nO\n0.60 0.50 0.00\nO\n0.04 0.50 0.50\nF\n0.55 0.00 0.50", "composition_energy": 0.31937864077669903, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06103", "zmatrix": "K\nRe 1 3.6\nN 2 2.1 1 55\nN 2 2.1 1 55 3 -120\nO 1 2.1 3 45 4 -55", "atoms_params": {}, "local_env": "P4/mmm\nRe (1b) [N][Re]([N])([N])[N]\nK (1c) [O][K].[O]\nO (1d) [K]O[K].[N].[N].[N].[N]\nN (2e) [Re][N][Re].[O].[O]", "cif_p1": "data_KReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KReN2O\n_chemical_formula_sum 'K1 Re1 N2 O1'\n_cell_volume 72.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.39 0.5 0.5 1.0\n Re Re0 1 0.89 0.0 0.0 1.0\n N N2 1 0.89 0.0 0.5 1.0\n N N3 1 0.89 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n", "composition": "KN2ORe", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.39 0.50 0.50\nRe\n0.89 0.00 0.00\nN\n0.89 0.00 0.50\nN\n0.89 0.50 0.00\nO\n0.89 0.50 0.50", "composition_energy": 0.29900000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06105", "zmatrix": "Ti\nMn 1 3.0\nO 2 1.9 1 47\nO 2 1.9 1 47 3 149\nO 2 1.9 3 96 4 -96", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [O][Ti]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Mn]O[Mn]\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nO (2c) [O][Mn@]12O[Mn@]([Ti]1)([Ti]2)[O]", "cif_p1": "data_TiMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiMnO3\n_chemical_formula_sum 'Ti1 Mn1 O3'\n_cell_volume 55.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.18 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n O O2 1 0.45 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "MnO3Ti", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nTi\n0.18 0.00 0.00\nMn\n0.50 0.50 0.50\nO\n0.45 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.21, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06118", "zmatrix": "In\nOs 1 3.4\nO 2 2.0 1 53\nO 2 2.0 1 53 3 123\nO 2 2.0 3 88 4 88", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[In]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (1b) [Os]O[Os]\nO (2c) [Os]O[Os].[In].[In]", "cif_p1": "data_InOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InOsO3\n_chemical_formula_sum 'In1 Os1 O3'\n_cell_volume 63.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.02 0.0 0.0 1.0\n Os Os1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "InO3Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIn\n0.02 0.00 0.00\nOs\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8160000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06119", "zmatrix": "Zn\nOs 1 3.4\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]\nN (1b) [Os][N][Os]\nO (1c) [Os]O[Os]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_ZnOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnOsNO2\n_chemical_formula_sum 'Zn1 Os1 N1 O2'\n_cell_volume 59.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2OsZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.35000000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06121", "zmatrix": "Ag\nRh 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Rh].[Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [O][Rh](F)(F)([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_AgRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgRhO2F\n_chemical_formula_sum 'Ag1 Rh1 O2 F1'\n_cell_volume 69.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFO2Rh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.00 0.00 0.00\nRh\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06122", "zmatrix": "Nb\nGe 1 3.1\nO 2 2.0 1 46\nO 2 2.0 1 46 3 -154\nO 2 1.8 3 100 4 100", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [O][Nb]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Ge]O[Ge]\nGe (1b) [O][Ge]([O])([O])[O].[O].[O]\nO (2c) [O][Ge@]12O[Ge@]([Nb]1)([Nb]2)[O]", "cif_p1": "data_NbGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbGeO3\n_chemical_formula_sum 'Nb1 Ge1 O3'\n_cell_volume 60.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.89 0.0 0.0 1.0\n Ge Ge1 1 0.52 0.5 0.5 1.0\n O O2 1 0.61 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "GeNbO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNb\n0.89 0.00 0.00\nGe\n0.52 0.50 0.50\nO\n0.61 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.6180000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06135", "zmatrix": "Si\nPd 1 3.1\nN 1 1.8 2 55\nN 1 1.8 2 55 3 120\nO 1 1.8 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pd]\nSi (1b) [N][Si]([O])([O])([N])([N])[N]\nO (1b) [Si]O[Si]\nN (2c) [Si][N][Si]", "cif_p1": "data_SiPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 3.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiPdN2O\n_chemical_formula_sum 'Si1 Pd1 N2 O1'\n_cell_volume 47.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OPdSi", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nSi\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.38137864077669903, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06136", "zmatrix": "Mg\nHg 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Mg].[Mg]\nN (1c) [Mg][N][Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [N][Mg][O].[N].[O].[F].[F]", "cif_p1": "data_MgHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgHgNOF\n_chemical_formula_sum 'Mg1 Hg1 N1 O1 F1'\n_cell_volume 71.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgMgNO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.675, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06139", "zmatrix": "Rb\nFe 1 3.6\nS 2 2.3 1 62\nO 2 2.2 1 57 3 -107\nO 2 1.8 4 98 1 47", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Fe]S([Rb])([Rb])([Rb])([Rb])[Fe].[O].[O]\nO (1c) [Fe]O[Fe]([Rb])[Rb]\nO (1d) O=[Fe]\nFe (1d) [O][Fe]([S])([S])([O])[O]", "cif_p1": "data_RbFeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbFeSO2\n_chemical_formula_sum 'Rb1 Fe1 S1 O2'\n_cell_volume 84.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.98 0.0 0.0 1.0\n Fe Fe1 1 0.58 0.5 0.5 1.0\n S S2 1 0.45 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "FeO2RbS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.98 0.00 0.00\nFe\n0.58 0.50 0.50\nS\n0.45 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.447, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06146", "zmatrix": "B\nOs 1 3.4\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Os][N][Os]\nO (1c) [Os]O[Os]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_BOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BOsNO2\n_chemical_formula_sum 'B1 Os1 N1 O2'\n_cell_volume 58.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BNO2Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nB\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.406, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06148", "zmatrix": "Ca\nTa 1 3.7\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ta]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[O].[O].[F].[F]", "cif_p1": "data_CaTaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTaO2F\n_chemical_formula_sum 'Ca1 Ta1 O2 F1'\n_cell_volume 78.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Ta Ta0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFO2Ta", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.51 0.50 0.50\nTa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.489, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06153", "zmatrix": "As\nIr 1 3.1\nO 1 2.1 2 43\nO 1 2.1 2 43 3 175\nO 1 1.7 3 106 4 -106", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [O][Ir]([O])([O])[O]\nO (1b) [As]O[As]\nAs (1b) [O][As]([O])[O].[O].[O].[O]\nO (2c) [O][As]O[As][O].[Ir].[Ir]", "cif_p1": "data_AsIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsIrO3\n_chemical_formula_sum 'As1 Ir1 O3'\n_cell_volume 62.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.46 0.5 0.5 1.0\n Ir Ir0 1 0.14 0.0 0.0 1.0\n O O2 1 0.31 0.0 0.5 1.0\n O O3 1 0.31 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n", "composition": "AsIrO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAs\n0.46 0.50 0.50\nIr\n0.14 0.00 0.00\nO\n0.31 0.00 0.50\nO\n0.31 0.50 0.00\nO\n0.89 0.50 0.50", "composition_energy": 0.562, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06155", "zmatrix": "Ti\nGe 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Ti].[Ti]\nO (1c) [Ti]O[Ti]\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGeO2F\n_chemical_formula_sum 'Ti1 Ge1 O2 F1'\n_cell_volume 61.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeO2Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5660000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06160", "zmatrix": "Be\nCo 1 3.2\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Co].[Co]\nN (1c) [Co][N][Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co](F)(F)([O])([O])[N]", "cif_p1": "data_BeCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCoNOF\n_chemical_formula_sum 'Be1 Co1 N1 O1 F1'\n_cell_volume 51.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeCoFNO", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nBe\n0.00 0.00 0.00\nCo\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.278, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06164", "zmatrix": "Nb\nTe 1 3.8\nN 2 2.2 1 54\nO 2 2.0 3 91 1 135\nF 2 2.2 4 93 1 45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Nb]\nF (1b) F[Te].[Nb].[Nb].[Te]\nN (1c) [Te][N][Te].[Nb].[Nb]\nTe (1d) [N][Te][O].[N].[O].[F].[F]\nO (1d) [Te]O[Te]", "cif_p1": "data_NbTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTeNOF\n_chemical_formula_sum 'Nb1 Te1 N1 O1 F1'\n_cell_volume 79.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.52 0.5 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNbOTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNb\n0.00 0.00 0.00\nTe\n0.52 0.50 0.50\nN\n0.51 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6360000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06167", "zmatrix": "Be\nHg 1 3.2\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nO (1b) [Be]O[Be]\nBe (1b) [O][Be][O].[O].[O].[O].[O]\nO (2c) [Be]O[Be]", "cif_p1": "data_BeHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeHgO3\n_chemical_formula_sum 'Be1 Hg1 O3'\n_cell_volume 51.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeHgO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nBe\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6500000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06170", "zmatrix": "V\nPd 1 3.4\nN 1 2.0 2 54\nO 1 2.0 2 54 3 119\nF 1 2.0 2 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[V].[V]\nN (1c) [V][N][V]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPdNOF\n_chemical_formula_sum 'V1 Pd1 N1 O1 F1'\n_cell_volume 61.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPdV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.243, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06172", "zmatrix": "Cu\nGe 1 3.0\nN 1 2.0 2 44\nO 1 1.9 2 46 3 161\nO 1 2.0 3 79 4 83", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N][Ge]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Cu][N]([Cu][O])([Ge])[Ge]\nO (1c) [O][Cu@]12O[Cu@]([Ge]1)([Ge]2)[O]\nO (1d) [Cu]O[Cu]([N])[N]\nCu (1d) [N][Cu]([O])([O])([O])([O])[N]", "cif_p1": "data_CuGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuGeNO2\n_chemical_formula_sum 'Cu1 Ge1 N1 O2'\n_cell_volume 57.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.62 0.5 0.5 1.0\n Ge Ge0 1 0.33 0.0 0.0 1.0\n N N2 1 0.52 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n", "composition": "CuGeNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.62 0.50 0.50\nGe\n0.33 0.00 0.00\nN\n0.52 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.11 0.50 0.50", "composition_energy": 0.573, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06175", "zmatrix": "La\nIr 1 4.1\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[La].[La]\nN (1c) [La][N][La]\nO (1d) [La]O[La]\nLa (1d) [N][La](F)(F)([O])([O])[N]", "cif_p1": "data_LaIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaIrNOF\n_chemical_formula_sum 'La1 Ir1 N1 O1 F1'\n_cell_volume 101.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrLaNO", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.269, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06176", "zmatrix": "Mg\nTa 1 3.1\nN 1 2.0 2 44\nN 1 2.0 2 44 3 167\nN 1 1.9 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])([N])([N])[N].[N].[N]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (1b) [N][Mg][N].[N]=[Mg].[N].[N]\nN (2c) [Mg]1[N@@]2[Ta]3[N@]41[Ta]2[N@]3[Mg]4", "cif_p1": "data_MgTaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTaN3\n_chemical_formula_sum 'Mg1 Ta1 N3'\n_cell_volume 60.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.52 0.5 0.5 1.0\n Ta Ta0 1 0.18 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "MgN3Ta", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.52 0.50 0.50\nTa\n0.18 0.00 0.00\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.399, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06180", "zmatrix": "Mg\nMo 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo]", "cif_p1": "data_MgMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMoO3\n_chemical_formula_sum 'Mg1 Mo1 O3'\n_cell_volume 62.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgMoO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.34700000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06183", "zmatrix": "Be\nRh 1 2.8\nN 1 1.8 2 48\nN 1 1.8 2 48 3 143\nN 1 1.7 3 96 4 -96", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N][Rh]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Be][N][Be]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (2c) [Be][N]([Rh])([Rh])[Be]", "cif_p1": "data_BeRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeRhN3\n_chemical_formula_sum 'Be1 Rh1 N3'\n_cell_volume 45.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.14 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "BeN3Rh", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.50 0.50 0.50\nRh\n0.14 0.00 0.00\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.34500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06185", "zmatrix": "Zn\nSn 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 90 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Zn].[Zn]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn](F)(F)([O])([O])[N]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZnSnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSnNOF\n_chemical_formula_sum 'Zn1 Sn1 N1 O1 F1'\n_cell_volume 69.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSnZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZn\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8700000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06186", "zmatrix": "Hf\nSi 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Hf].[Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [O][Hf](F)(F)([O])([O])[O]", "cif_p1": "data_HfSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSiO2F\n_chemical_formula_sum 'Hf1 Si1 O2 F1'\n_cell_volume 73.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfO2Si", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.377378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06192", "zmatrix": "Y\nTi 1 3.2\nS 2 2.3 1 61\nO 2 2.1 1 47 3 -123\nO 2 1.8 4 86 1 65", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Ti]S([Ti][O])([Y])([Y])([Y])[Y]\nO (1c) [O][Ti@]12O[Ti@]([Y]1)([Y]2)[O]\nTi (1d) [O][Ti]([S])([S])([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_YTiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTiSO2\n_chemical_formula_sum 'Y1 Ti1 S1 O2'\n_cell_volume 78.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.84 0.0 0.0 1.0\n Ti Ti1 1 0.57 0.5 0.5 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2STiY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.84 0.00 0.00\nTi\n0.57 0.50 0.50\nS\n0.37 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.483, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06199", "zmatrix": "Sr\nGe 1 3.4\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nGe (1a) [O][Ge]([O])([O])[O].[O].[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Ge]O[Ge]", "cif_p1": "data_SrGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGeO3\n_chemical_formula_sum 'Sr1 Ge1 O3'\n_cell_volume 58.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeO3Sr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSr\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.794, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06202", "zmatrix": "Ca\nSb 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_CaSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSbN3\n_chemical_formula_sum 'Ca1 Sb1 N3'\n_cell_volume 68.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN3Sb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8939999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06220", "zmatrix": "Sr\nMg 1 3.6\nS 2 2.5 1 59\nO 1 2.4 2 43 3 -145\nO 1 2.3 3 48 4 80", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [S][Mg][S].[O].[O]\nS (1b) [O][Sr]S([Sr][O])([Mg])[Mg]\nO (1c) [O][Sr]O[Sr][O].[Mg].[Mg]\nO (1d) [O][Sr]O[Sr].[O].[S].[S]\nSr (1d) [O][Sr][O].[O].[O].[S].[S]", "cif_p1": "data_SrMgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 4.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgSO2\n_chemical_formula_sum 'Sr1 Mg1 S1 O2'\n_cell_volume 104.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.57 0.5 0.5 1.0\n Mg Mg0 1 0.28 0.0 0.0 1.0\n S S2 1 0.13 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "MgO2SSr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.57 0.50 0.50\nMg\n0.28 0.00 0.00\nS\n0.13 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.74, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06226", "zmatrix": "La\nCu 1 4.1\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[La].[La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [O][La](F)(F)([O])([O])[O]", "cif_p1": "data_LaCuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCuO2F\n_chemical_formula_sum 'La1 Cu1 O2 F1'\n_cell_volume 101.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFLaO2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.192, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06227", "zmatrix": "Li\nBi 1 3.9\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Bi].[Bi]\nN (1c) [Bi][N][Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [N][Bi]([O])[N].[O].[F].[F]", "cif_p1": "data_LiBiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBiNOF\n_chemical_formula_sum 'Li1 Bi1 N1 O1 F1'\n_cell_volume 89.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFLiNO", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLi\n0.00 0.00 0.00\nBi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7220000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06231", "zmatrix": "Tl\nV 1 3.6\nO 2 2.1 1 52\nO 2 1.9 3 94 1 134\nF 2 2.1 1 52 4 -63", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[V].[V].[Tl].[Tl]\nO (1c) [V]O[V].[Tl].[Tl]\nV (1d) [O][V](F)(F)([O])([O])[O]\nO (1d) [V]O[V]", "cif_p1": "data_TlVO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlVO2F\n_chemical_formula_sum 'Tl1 V1 O2 F1'\n_cell_volume 69.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.01 0.0 0.0 1.0\n V V1 1 0.53 0.5 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "FO2TlV", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTl\n0.01 0.00 0.00\nV\n0.53 0.50 0.50\nO\n0.49 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.8660000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06239", "zmatrix": "Sb\nTe 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sb]\nTe (1b) [N][Te][N].[N].[N].[N].[N]\nN (3c) [Te][N][Te]", "cif_p1": "data_SbTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbTeN3\n_chemical_formula_sum 'Sb1 Te1 N3'\n_cell_volume 65.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3SbTe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.0539999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06249", "zmatrix": "Mg\nSn 1 3.2\nN 2 2.2 1 42\nO 1 2.1 2 47 3 164\nO 1 2.1 3 71 4 84", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N][Sn]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Mg][N]([Mg][O])([Sn])[Sn]\nO (1c) [O][Mg]O[Mg][O].[Sn].[Sn]\nO (1d) [N][Mg]O[Mg].[N]\nMg (1d) [O][Mg][O].[N].[N].[O].[O]", "cif_p1": "data_MgSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSnNO2\n_chemical_formula_sum 'Mg1 Sn1 N1 O2'\n_cell_volume 68.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.52 0.5 0.5 1.0\n Sn Sn0 1 0.19 0.0 0.0 1.0\n N N2 1 0.35 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "MgNO2Sn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.52 0.50 0.50\nSn\n0.19 0.00 0.00\nN\n0.35 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.867, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06253", "zmatrix": "Ag\nOs 1 3.4\nN 2 2.0 1 53\nO 2 2.0 3 91 1 -131\nF 2 2.0 4 83 3 -90", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) [O][Os]F.[O][Os].[Ag].[Ag]\nN (1c) [Os][N][Os].[Ag].[Ag]\nOs (1d) [N][Os](F)(F)([O])([O])[N]\nO (1d) [Os]O[Os](F)F", "cif_p1": "data_AgOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgOsNOF\n_chemical_formula_sum 'Ag1 Os1 N1 O1 F1'\n_cell_volume 65.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.97 0.0 0.0 1.0\n Os Os1 1 0.53 0.5 0.5 1.0\n N N3 1 0.54 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n F F2 1 0.46 0.0 0.5 1.0\n", "composition": "AgFNOOs", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAg\n0.97 0.00 0.00\nOs\n0.53 0.50 0.50\nN\n0.54 0.50 0.00\nO\n0.03 0.50 0.50\nF\n0.46 0.00 0.50", "composition_energy": 0.252, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06254", "zmatrix": "Sc\nTe 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nSc (1a) [N][Sc]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nTe (1b) [N][Te][N].[N].[N].[N].[N]\nN (3c) [Te][N][Te]", "cif_p1": "data_ScTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTeN3\n_chemical_formula_sum 'Sc1 Te1 N3'\n_cell_volume 61.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3ScTe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSc\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6240000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06261", "zmatrix": "Cs\nLi 1 4.1\nS 2 2.3 1 54\nO 2 2.3 3 90 1 -44\nO 2 2.4 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [S][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [Li]S[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[S].[S]", "cif_p1": "data_CsLiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLiSO2\n_chemical_formula_sum 'Cs1 Li1 S1 O2'\n_cell_volume 101.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsLiO2S", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCs\n0.00 0.00 0.00\nLi\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.464, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06267", "zmatrix": "B\nAs 1 3.1\nN 1 1.9 2 44\nO 1 1.4 3 107 2 121\nF 1 1.9 2 45 3 -154", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N][As](F)[N].[O].[O].[O].[O].[F].[F].[F]\nF (1b) [B]F.[B].[O].[O].[As].[As]\nN (1c) [B][N]([As])([As])[B].[O].[O]\nO (1d) [B]=O\nB (1d) [N][B](F)(F)[O].[N]", "cif_p1": "data_BAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAsNOF\n_chemical_formula_sum 'B1 As1 N1 O1 F1'\n_cell_volume 46.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.58 0.5 0.5 1.0\n As As0 1 0.11 0.0 0.0 1.0\n N N3 1 0.43 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.45 0.0 0.5 1.0\n", "composition": "AsBFNO", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nB\n0.58 0.50 0.50\nAs\n0.11 0.00 0.00\nN\n0.43 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.45 0.00 0.50", "composition_energy": 0.6680000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06269", "zmatrix": "Al\nCd 1 3.3\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nF 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pmmm\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1d) F[Al].[Al]\nN (1f) [Al][N][Al]\nO (1g) [Al]O[Al]\nAl (1h) [N][Al](F)(F)([O])([O])[N]", "cif_p1": "data_AlCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCdNOF\n_chemical_formula_sum 'Al1 Cd1 N1 O1 F1'\n_cell_volume 57.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlCdFNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9120000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06272", "zmatrix": "Cs\nPt 1 4.1\nN 1 2.4 2 55\nO 1 2.3 3 90 2 -45\nF 1 2.4 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Cs].[Cs]\nN (1c) [Cs][N][Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[F].[F]", "cif_p1": "data_CsPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsPtNOF\n_chemical_formula_sum 'Cs1 Pt1 N1 O1 F1'\n_cell_volume 104.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFNOPt", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCs\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.304, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06288", "zmatrix": "La\nMn 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([O])([O])([O])([O])([N])([N])([N])([N])([N])([N])[N]\nO (1b) [Mn]O[Mn]\nMn (1b) [N][Mn]([O])([O])([N])([N])[N]\nN (2c) [Mn][N][Mn]", "cif_p1": "data_LaMnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnN2O\n_chemical_formula_sum 'La1 Mn1 N2 O1'\n_cell_volume 58.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaMnN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLa\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.228, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06289", "zmatrix": "Ca\nCa 1 3.5\nO 2 2.3 1 43\nO 2 2.3 1 43 3 171\nO 2 2.2 4 74 3 -74", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O]\nO (1b) [O][Ca]O[Ca].[O].[O].[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [O][Ca]O[Ca][O].[Ca].[Ca]", "cif_p1": "data_Ca2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2O3\n_chemical_formula_sum 'Ca2 O3'\n_cell_volume 87.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.22 0.0 0.0 1.0\n Ca Ca1 1 0.57 0.5 0.5 1.0\n O O2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "Ca2O3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.22 0.00 0.00\nCa\n0.57 0.50 0.50\nO\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.6560000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06292", "zmatrix": "Cs\nTe 1 4.0\nO 1 2.3 2 55\nO 1 2.3 2 55 3 121\nO 1 2.3 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[O].[O].[O].[O].[O]\nO (2c) [Cs]O[Cs]", "cif_p1": "data_CsTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsTeO3\n_chemical_formula_sum 'Cs1 Te1 O3'\n_cell_volume 95.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsO3Te", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCs\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.623, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06296", "zmatrix": "K\nSc 1 3.7\nN 2 2.2 1 63\nO 2 2.2 1 49 3 -119\nO 1 2.2 4 50 3 48", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N][Sc]([O])([O])[N]\nN (1b) [Sc][N][Sc].[O][K].[O][K]\nO (1c) [Sc]O[Sc].[O][K].[O][K]\nO (1d) [K]O[K].[N].[N].[O].[O]\nK (1d) [O][K].[N].[N].[O].[O].[O]", "cif_p1": "data_KScNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KScNO2\n_chemical_formula_sum 'K1 Sc1 N1 O2'\n_cell_volume 82.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.23 0.5 0.5 1.0\n Sc Sc0 1 0.71 0.0 0.0 1.0\n N N2 1 0.81 0.0 0.5 1.0\n O O3 1 0.65 0.5 0.0 1.0\n O O4 1 0.73 0.5 0.5 1.0\n", "composition": "KNO2Sc", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.23 0.50 0.50\nSc\n0.71 0.00 0.00\nN\n0.81 0.00 0.50\nO\n0.65 0.50 0.00\nO\n0.73 0.50 0.50", "composition_energy": 0.243, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06299", "zmatrix": "Ga\nBi 1 3.7\nS 1 2.2 2 45\nO 1 2.3 2 44 3 154\nO 1 2.5 4 73 3 -77", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [S][Bi][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Ga]S([Bi])([Bi])[Ga].[O].[O]\nO (1c) [Ga]O[Ga].[O].[O].[Bi].[Bi]\nGa (1d) [O][Ga]([S])[S].[O].[O].[O]\nO (1d) [O][Ga].[Ga]", "cif_p1": "data_GaBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaBiSO2\n_chemical_formula_sum 'Ga1 Bi1 S1 O2'\n_cell_volume 83.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.57 0.5 0.5 1.0\n Bi Bi0 1 0.1 0.0 0.0 1.0\n S S2 1 0.45 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BiGaO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nGa\n0.57 0.50 0.50\nBi\n0.10 0.00 0.00\nS\n0.45 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.3270000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06301", "zmatrix": "Fe\nB 1 2.7\nN 2 1.8 1 46\nN 2 1.8 1 46 3 162\nN 1 1.5 3 108 4 -108", "atoms_params": {}, "local_env": "P4mm\nB (1a) [N][B]([N])([N])[N]\nN (1b) [Fe][N][Fe]\nFe (1b) [N][Fe]([N])([N])([N])([N])[N]\nN (2c) [N][Fe][N]([Fe][N])([B])[B]", "cif_p1": "data_FeBN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeBN3\n_chemical_formula_sum 'Fe1 B1 N3'\n_cell_volume 46.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.55 0.5 0.5 1.0\n B B0 1 0.34 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "BFeN3", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nFe\n0.55 0.50 0.50\nB\n0.34 0.00 0.00\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.4, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06304", "zmatrix": "Zr\nIn 1 3.3\nN 1 2.2 2 43\nO 1 2.1 2 46 3 163\nO 1 1.9 4 97 3 104", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N][In]([O])[N].[O].[O].[O].[O].[O]\nN (1b) [O][Zr][N]([Zr][O])([In])[In]\nO (1c) [O][Zr@]12O[Zr@]([In]1)([In]2)[O]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrInNO2\n_chemical_formula_sum 'Zr1 In1 N1 O2'\n_cell_volume 76.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.52 0.5 0.5 1.0\n In In0 1 0.21 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "InNO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.52 0.50 0.50\nIn\n0.21 0.00 0.00\nN\n0.39 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.857, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06311", "zmatrix": "Ti\nMn 1 3.2\nN 2 1.8 1 55\nO 2 1.8 1 54 3 121\nO 2 1.8 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([O])([O])([N])([N])[N].[O].[O].[O].[O].[O].[O]\nN (1b) [Mn][N][Mn]\nO (1c) [Mn]O[Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]", "cif_p1": "data_TiMnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 3.67\n_cell_length_c 3.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiMnNO2\n_chemical_formula_sum 'Ti1 Mn1 N1 O2'\n_cell_volume 49.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnNO2Ti", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nTi\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.219, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06321", "zmatrix": "Hf\nAs 1 3.4\nN 2 2.2 1 42\nO 2 1.8 3 110 1 111\nF 1 2.2 2 45 3 -169", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf](F)(F)[N]\nF (1b) F[Hf].[O].[O].[As].[As].[Hf]\nN (1c) [As][N]([Hf])([Hf])[As].[O].[O]\nAs (1d) [N][As]([O])[N].[F].[F]\nO (1d) [O][As].[F].[F].[As]", "cif_p1": "data_HfAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAsNOF\n_chemical_formula_sum 'Hf1 As1 N1 O1 F1'\n_cell_volume 74.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.2 0.0 0.0 1.0\n As As1 1 0.58 0.5 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.3 0.0 0.5 1.0\n", "composition": "AsFHfNO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.20 0.00 0.00\nAs\n0.58 0.50 0.50\nN\n0.40 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.30 0.00 0.50", "composition_energy": 0.56, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06325", "zmatrix": "B\nB 1 2.6\nN 1 1.8 2 44\nO 2 1.3 3 108 1 102\nF 1 1.8 2 43 3 -174", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [N][B](F)(F)[N]\nF (1b) [B]F.[B].[B].[B].[O].[O]\nN (1c) [B][N]([B])([B])[B].[O].[O]\nO (1d) [B]=O\nB (1d) [N][B](F)(F)[O].[N]", "cif_p1": "data_B2NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 3.43\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2NOF\n_chemical_formula_sum 'B2 N1 O1 F1'\n_cell_volume 40.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.26 0.0 0.0 1.0\n B B1 1 0.53 0.5 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n F F2 1 0.39 0.0 0.5 1.0\n", "composition": "B2FNO", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nB\n0.26 0.00 0.00\nB\n0.53 0.50 0.50\nN\n0.37 0.50 0.00\nO\n0.91 0.50 0.50\nF\n0.39 0.00 0.50", "composition_energy": 0.539, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06327", "zmatrix": "Ag\nOs 1 3.4\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nN 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ag]\nOs (1b) [N][Os]([N])([N])([N])([N])[N]\nN (1b) [Os][N][Os]\nN (2c) [Os][N][Os]", "cif_p1": "data_AgOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgOsN3\n_chemical_formula_sum 'Ag1 Os1 N3'\n_cell_volume 60.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AgN3Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAg\n0.00 0.00 0.00\nOs\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.28, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06329", "zmatrix": "Zr\nTi 1 3.7\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrTiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTiO2F\n_chemical_formula_sum 'Zr1 Ti1 O2 F1'\n_cell_volume 74.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Ti Ti0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2TiZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nTi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.256, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06334", "zmatrix": "Sb\nPb 1 3.5\nN 2 2.3 1 42\nN 2 2.3 1 42 3 171\nO 2 2.3 4 72 3 -73", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [N][Sb]([N])[N].[N].[O].[O].[O].[O]\nPb (1b) [N][Pb]([O])([O])[N].[N].[N]\nO (1b) [Pb]O[Pb]([N])([N])[N].[N]\nN (2c) [O][Pb][N]([Pb][O])([Sb])[Sb]", "cif_p1": "data_SbPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPbN2O\n_chemical_formula_sum 'Sb1 Pb1 N2 O1'\n_cell_volume 81.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.15 0.0 0.0 1.0\n Pb Pb1 1 0.53 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "N2OPbSb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSb\n0.15 0.00 0.00\nPb\n0.53 0.50 0.50\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.31, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06338", "zmatrix": "Nb\nCd 1 3.7\nN 1 2.1 2 63\nN 1 2.1 3 89 2 60\nN 2 2.0 3 39 4 -52", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N]\nN (1b) [Cd][N][Cd].[N].[N].[N].[N]\nCd (1b) [N][Cd][N].[N].[N].[N].[N]\nN (2c) [N][Cd]1[Nb]2[N][Nb]1[Cd]2[N]", "cif_p1": "data_NbCdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCdN3\n_chemical_formula_sum 'Nb1 Cd1 N3'\n_cell_volume 72.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.65 0.0 0.0 1.0\n Cd Cd1 1 0.1 0.5 0.5 1.0\n N N2 1 0.73 0.0 0.5 1.0\n N N3 1 0.73 0.5 0.0 1.0\n N N4 1 0.59 0.5 0.5 1.0\n", "composition": "CdN3Nb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.65 0.00 0.00\nCd\n0.10 0.50 0.50\nN\n0.73 0.00 0.50\nN\n0.73 0.50 0.00\nN\n0.59 0.50 0.50", "composition_energy": 0.49400000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06341", "zmatrix": "K\nBa 1 4.1\nN 2 2.4 1 55\nN 2 2.4 1 55 3 121\nN 2 2.4 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[K]\nN (1b) [Ba][N][Ba]\nBa (1b) [N][Ba][N].[N].[N].[N].[N]\nN (2c) [Ba][N][Ba]", "cif_p1": "data_KBaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBaN3\n_chemical_formula_sum 'K1 Ba1 N3'\n_cell_volume 108.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Ba Ba1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaKN3", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nK\n0.00 0.00 0.00\nBa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6060000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06347", "zmatrix": "Ta\nSb 1 3.2\nN 2 2.1 1 44\nN 2 2.1 1 44 3 167\nO 2 1.9 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Sb]([N])[N].[O][Sb].[N]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nN (2c) [O][Sb][N]([Sb][O])([Ta])[Ta]", "cif_p1": "data_TaSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSbN2O\n_chemical_formula_sum 'Ta1 Sb1 N2 O1'\n_cell_volume 67.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.18 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "N2OSbTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.18 0.00 0.00\nSb\n0.51 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.728, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06348", "zmatrix": "Ba\nAs 1 3.8\nO 2 2.2 1 53\nO 2 1.8 3 93 1 134\nF 2 2.2 4 93 1 45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) F[Ba]F.[O].[O].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[As].[Ba][Ba].[As]\nO (1c) [As]O[As].[Ba][Ba]\nO (1d) [O][As]\nAs (1d) [O][As]([O])[O].[F].[F]", "cif_p1": "data_BaAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAsO2F\n_chemical_formula_sum 'Ba1 As1 O2 F1'\n_cell_volume 83.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.02 0.0 0.0 1.0\n As As1 1 0.53 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.51 0.0 0.5 1.0\n", "composition": "AsBaFO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.02 0.00 0.00\nAs\n0.53 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.51 0.00 0.50", "composition_energy": 0.8430000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06351", "zmatrix": "V\nAu 1 3.1\nN 1 2.1 2 44\nN 1 2.1 2 44 3 174\nO 2 2.0 3 107 4 -106", "atoms_params": {}, "local_env": "P4mm\nV (1a) [N][V]([N])([N])[N]\nO (1b) [Au]O[Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([O])([O])([N])([N])[N]\nN (2c) [O][Au][N]([Au][O])([V])[V]", "cif_p1": "data_VAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAuN2O\n_chemical_formula_sum 'V1 Au1 N2 O1'\n_cell_volume 68.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.24 0.0 0.0 1.0\n Au Au1 1 0.49 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AuN2OV", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nV\n0.24 0.00 0.00\nAu\n0.49 0.50 0.50\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.253, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06354", "zmatrix": "Zr\nNi 1 3.2\nN 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 1 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nZr (1a) [N][Zr]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1c) [Ni][N][Ni]\nNi (1d) [N][Ni]([O])([O])([O])([O])[N]\nO (2e) [Ni]O[Ni]", "cif_p1": "data_ZrNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNiNO2\n_chemical_formula_sum 'Zr1 Ni1 N1 O2'\n_cell_volume 50.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NNiO2Zr", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nZr\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.273, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06357", "zmatrix": "Cs\nW 1 3.6\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.0 3 91 4 -91", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [W][N][W]\nO (1c) [W]O[W]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_CsWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsWNO2\n_chemical_formula_sum 'Cs1 W1 N1 O2'\n_cell_volume 71.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n W W1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CsNO2W", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCs\n0.00 0.00 0.00\nW\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.301, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06361", "zmatrix": "Ca\nCo 1 3.4\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) F[Ca]F.[N].[N].[N].[N].[O].[O].[O].[O].[F].[F]\nF (1b) F[Co].[Co]\nN (1c) [Co][N][Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co](F)(F)([O])([O])[N]", "cif_p1": "data_CaCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCoNOF\n_chemical_formula_sum 'Ca1 Co1 N1 O1 F1'\n_cell_volume 59.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaCoFNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCa\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.431, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06365", "zmatrix": "Sb\nPd 1 3.3\nO 2 2.1 1 46\nO 2 2.1 1 46 3 151\nO 2 2.1 4 81 3 -81", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [O][Sb]([O])[O].[O].[O].[O].[O].[O]\nPd (1b) [O][Pd]([O])([O])([O])([O])[O]\nO (1b) [Pd]O[Pd]([O])([O])([O])[O]\nO (2c) [O][Pd]O[Pd][O].[Sb].[Sb]", "cif_p1": "data_SbPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPdO3\n_chemical_formula_sum 'Sb1 Pd1 O3'\n_cell_volume 67.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.14 0.0 0.0 1.0\n Pd Pd1 1 0.51 0.5 0.5 1.0\n O O2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O3PdSb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSb\n0.14 0.00 0.00\nPd\n0.51 0.50 0.50\nO\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.677, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06366", "zmatrix": "Co\nTe 1 3.2\nN 1 2.2 2 44\nO 2 1.9 3 103 1 102\nF 2 2.2 1 48 4 -73", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N][Co][N].[F].[F]\nF (1b) [O][Te]F.[O][Te].[Co].[Co]\nN (1c) [O][Te][N]([Te][O])([Co])[Co]\nTe (1d) [O][Te]F.[N].[N].[O].[F]\nO (1d) [Te]O[Te]", "cif_p1": "data_CoTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoTeNOF\n_chemical_formula_sum 'Co1 Te1 N1 O1 F1'\n_cell_volume 81.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.26 0.0 0.0 1.0\n Te Te1 1 0.49 0.5 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "CoFNOTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCo\n0.26 0.00 0.00\nTe\n0.49 0.50 0.50\nN\n0.37 0.50 0.00\nO\n0.93 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.5910000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06368", "zmatrix": "Rb\nTa 1 3.6\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nO 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ta]\nRb (1b) [O][Rb].[N].[N].[N].[N].[O]\nO (1b) [Rb]O[Rb]\nN (2c) [Rb][N][Rb]", "cif_p1": "data_RbTaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTaN2O\n_chemical_formula_sum 'Rb1 Ta1 N2 O1'\n_cell_volume 72.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Ta Ta0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2ORbTa", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRb\n0.50 0.50 0.50\nTa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.319, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06372", "zmatrix": "Cs\nOs 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [N][Cs].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Os].[Os]\nN (1c) [Os][N][Os]\nOs (1d) [N][Os](F)(F)([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_CsOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsOsNOF\n_chemical_formula_sum 'Cs1 Os1 N1 O1 F1'\n_cell_volume 74.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFNOOs", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCs\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.261, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06375", "zmatrix": "K\nCd 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KCdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCdO2F\n_chemical_formula_sum 'K1 Cd1 O2 F1'\n_cell_volume 98.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFKO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nCd\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.433, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06379", "zmatrix": "Li\nNi 1 2.7\nN 2 1.9 1 56\nO 1 1.8 2 45 3 -152\nO 1 1.8 4 97 3 126", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N][Ni]([O])([O])[N]\nN (1b) [Ni][N][Ni].[Li][O].[Li][O]\nO (1c) [Li]O[Li].[O].[O].[Ni].[Ni]\nO (1d) [Li]O[Li].[N].[N]\nLi (1d) [Li][O].[N].[N].[O].[O].[O]", "cif_p1": "data_LiNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 3.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNiNO2\n_chemical_formula_sum 'Li1 Ni1 N1 O2'\n_cell_volume 48.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.39 0.5 0.5 1.0\n Ni Ni0 1 0.17 0.0 0.0 1.0\n N N2 1 0.02 0.0 0.5 1.0\n O O3 1 0.33 0.5 0.0 1.0\n O O4 1 0.87 0.5 0.5 1.0\n", "composition": "LiNNiO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.39 0.50 0.50\nNi\n0.17 0.00 0.00\nN\n0.02 0.00 0.50\nO\n0.33 0.50 0.00\nO\n0.87 0.50 0.50", "composition_energy": 0.229, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06381", "zmatrix": "Sc\nCu 1 3.2\nN 2 2.0 1 43\nN 2 2.0 1 43 3 164\nN 2 2.0 3 72 4 73", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([N])([N])([N])([N])[N].[N].[N]\nN (1b) [Cu][N][Cu]([N])([N])([N])[N]\nCu (1b) [N][Cu]([N])([N])([N])([N])[N]\nN (2c) [Cu]1[N@@]2[Sc]3[N@]41[Sc]2[N@]3[Cu]4", "cif_p1": "data_ScCuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuN3\n_chemical_formula_sum 'Sc1 Cu1 N3'\n_cell_volume 55.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.1 0.0 0.0 1.0\n Cu Cu1 1 0.55 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.03 0.5 0.5 1.0\n", "composition": "CuN3Sc", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSc\n0.10 0.00 0.00\nCu\n0.55 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.03 0.50 0.50", "composition_energy": 0.231, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06383", "zmatrix": "Na\nPd 1 3.3\nN 2 2.1 1 56\nO 3 2.1 1 48 2 95\nF 1 2.1 2 45 4 101", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N][Pd](F)(F)[N]\nF (1b) [O][Na].[O][Na].[F].[Pd].[Pd]\nN (1c) [Pd][N][Pd].[O][Na].[O][Na]\nO (1d) [Na]O[Na].[N].[N].[F].[F]\nNa (1d) [O][Na].[N].[N].[O].[F].[F]", "cif_p1": "data_NaPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPdNOF\n_chemical_formula_sum 'Na1 Pd1 N1 O1 F1'\n_cell_volume 70.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.58 0.5 0.5 1.0\n Pd Pd0 1 0.19 0.0 0.0 1.0\n N N3 1 0.12 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n F F2 1 0.46 0.0 0.5 1.0\n", "composition": "FNNaOPd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.58 0.50 0.50\nPd\n0.19 0.00 0.00\nN\n0.12 0.50 0.00\nO\n0.07 0.50 0.50\nF\n0.46 0.00 0.50", "composition_energy": 0.257, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06386", "zmatrix": "Li\nSb 1 3.5\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Sb][N][Sb]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb]([O])[O].[N].[N].[O]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_LiSbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSbNO2\n_chemical_formula_sum 'Li1 Sb1 N1 O2'\n_cell_volume 63.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiNO2Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLi\n0.00 0.00 0.00\nSb\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.663, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06397", "zmatrix": "Ge\nAu 1 3.3\nO 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nO (1b) [Ge]O[Ge]\nGe (1b) [O][Ge]([O])([O])[O].[O].[O]\nO (2c) [Ge]O[Ge]", "cif_p1": "data_GeAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeAuO3\n_chemical_formula_sum 'Ge1 Au1 O3'\n_cell_volume 56.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.02 0.0 0.0 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AuGeO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGe\n0.51 0.50 0.50\nAu\n0.02 0.00 0.00\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.5980000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06400", "zmatrix": "Al\nV 1 3.4\nS 2 2.2 1 42\nO 2 2.3 1 42 3 177\nO 2 1.7 3 108 4 -108", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O][Al]([S])([S])[O]\nS (1b) [O][V]S([V][O])([Al])[Al]\nO (1c) [O][V]O[V][O].[Al].[Al]\nO (1d) O=[V]\nV (1d) [O][V]([S])([S])([O])[O]", "cif_p1": "data_AlVSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlVSO2\n_chemical_formula_sum 'Al1 V1 S1 O2'\n_cell_volume 78.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.21 0.0 0.0 1.0\n V V1 1 0.56 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AlO2SV", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nAl\n0.21 0.00 0.00\nV\n0.56 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.915, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06403", "zmatrix": "Ca\nSn 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nN 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ca]\nSn (1b) [N][Sn]([N])([N])[N].[N].[N]\nN (1b) [Sn][N][Sn]\nN (2c) [Sn][N][Sn]", "cif_p1": "data_CaSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSnN3\n_chemical_formula_sum 'Ca1 Sn1 N3'\n_cell_volume 76.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN3Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.0119999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06404", "zmatrix": "Li\nRh 1 2.8\nN 1 2.7 2 77\nO 1 1.9 2 49 3 -99\nO 1 1.8 3 43 4 89", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N][Rh]([O])([O])[N]\nN (1b) [Rh][N][Rh].[O].[O]\nO (1c) [Li][O].[Li][O].[O].[Rh].[Rh]\nO (1d) [Li]O[Li].[N].[N]\nLi (1d) [Li][O].[O].[O].[O]", "cif_p1": "data_LiRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiRhNO2\n_chemical_formula_sum 'Li1 Rh1 N1 O2'\n_cell_volume 51.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.55 0.5 0.5 1.0\n Rh Rh0 1 0.79 0.0 0.0 1.0\n N N2 1 0.02 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "LiNO2Rh", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.55 0.50 0.50\nRh\n0.79 0.00 0.00\nN\n0.02 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.267, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06407", "zmatrix": "Sr\nCd 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 121\nN 2 2.2 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Cd][N][Cd]\nCd (1b) [N][Cd]([N])([N])([N])([N])[N]\nN (2c) [Cd][N][Cd]", "cif_p1": "data_SrCdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCdN3\n_chemical_formula_sum 'Sr1 Cd1 N3'\n_cell_volume 82.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "CdN3Sr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.6699999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06412", "zmatrix": "K\nSi 1 3.3\nS 2 2.2 1 64\nO 2 2.1 1 57 3 -104\nO 2 1.6 4 99 1 49", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Si]S([K])([K])([K])([K])[Si].[O].[O]\nO (1c) [Si]O[Si]([K])[K]\nO (1d) O=[Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_KSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSiSO2\n_chemical_formula_sum 'K1 Si1 S1 O2'\n_cell_volume 75.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.96 0.0 0.0 1.0\n Si Si1 1 0.61 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "KO2SSi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.96 0.00 0.00\nSi\n0.61 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.52 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.5643786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06413", "zmatrix": "Ba\nTa 1 4.2\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ta]\nF (1b) F[Ba].[Ba]\nN (1c) [Ba][N][Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[F].[F]", "cif_p1": "data_BaTaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTaNOF\n_chemical_formula_sum 'Ba1 Ta1 N1 O1 F1'\n_cell_volume 115.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Ta Ta0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFNOTa", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.51 0.50 0.50\nTa\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6240000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06415", "zmatrix": "Zn\nRh 1 3.1\nN 1 2.0 2 44\nO 1 2.0 2 44 3 165\nO 1 1.9 4 103 3 103", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N][Rh]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Zn][N]([Zn][O])([Rh])[Rh]\nO (1c) [O][Zn]O[Zn][O].[Rh].[Rh]\nZn (1d) [N][Zn]([O])([O])([O])([O])[N]\nO (1d) [Zn]O[Zn]([O])([O])([N])[N]", "cif_p1": "data_ZnRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnRhNO2\n_chemical_formula_sum 'Zn1 Rh1 N1 O2'\n_cell_volume 59.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.52 0.5 0.5 1.0\n Rh Rh0 1 0.18 0.0 0.0 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "NO2RhZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.52 0.50 0.50\nRh\n0.18 0.00 0.00\nN\n0.40 0.00 0.50\nO\n0.41 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.366, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06421", "zmatrix": "Hf\nSi 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Hf].[Hf]\nN (1c) [Hf][N][Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf](F)(F)([O])([O])[N]", "cif_p1": "data_HfSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSiNOF\n_chemical_formula_sum 'Hf1 Si1 N1 O1 F1'\n_cell_volume 74.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfNOSi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.38637864077669903, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06427", "zmatrix": "Mn\nRe 1 3.5\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "P4/mmm\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1c) F[Mn].[Mn]\nMn (1d) [O][Mn](F)(F)([O])([O])[O]\nO (2e) [Mn]O[Mn]", "cif_p1": "data_MnReO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnReO2F\n_chemical_formula_sum 'Mn1 Re1 O2 F1'\n_cell_volume 64.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnO2Re", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.249, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06438", "zmatrix": "Tl\nAg 1 3.8\nN 1 2.2 2 55\nN 1 2.2 2 55 3 121\nO 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ag]\nTl (1b) [N][Tl]([O])[N].[N].[N].[O]\nO (1b) [Tl]O[Tl]\nN (2c) [Tl][N][Tl]", "cif_p1": "data_TlAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAgN2O\n_chemical_formula_sum 'Tl1 Ag1 N2 O1'\n_cell_volume 83.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgN2OTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9140000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06439", "zmatrix": "Ti\nGe 1 3.5\nN 1 2.0 2 54\nO 1 2.0 2 54 3 119\nF 1 2.0 2 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Ti].[Ti]\nN (1c) [Ti][N][Ti]\nTi (1d) [N][Ti](F)(F)([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGeNOF\n_chemical_formula_sum 'Ti1 Ge1 N1 O1 F1'\n_cell_volume 62.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeNOTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5750000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06444", "zmatrix": "V\nPd 1 3.5\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[V].[V]\nO (1c) [V]O[V]\nV (1d) [O][V](F)(F)([O])([O])[O]\nO (1d) [V]O[V]", "cif_p1": "data_VPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPdO2F\n_chemical_formula_sum 'V1 Pd1 O2 F1'\n_cell_volume 62.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PdV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23399999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06448", "zmatrix": "Be\nCo 1 2.8\nO 1 1.9 2 45\nO 2 1.8 3 99 1 -97\nF 1 1.9 2 45 3 175", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) F[Be]F.[O].[O]\nF (1b) [Be]F.[O][Co].[O][Co].[Be]\nO (1c) [Be]O[Be].[O][Co].[O][Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_BeCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCoO2F\n_chemical_formula_sum 'Be1 Co1 O2 F1'\n_cell_volume 57.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.68 0.0 0.0 1.0\n Co Co1 1 0.54 0.5 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n F F2 1 0.63 0.0 0.5 1.0\n", "composition": "BeCoFO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nBe\n0.68 0.00 0.00\nCo\n0.54 0.50 0.50\nO\n0.62 0.50 0.00\nO\n0.06 0.50 0.50\nF\n0.63 0.00 0.50", "composition_energy": 0.269, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06459", "zmatrix": "Be\nZn 1 2.9\nN 1 1.8 2 47\nN 1 1.8 2 47 3 147\nO 1 1.6 3 98 4 -98", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N][Zn]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [O][Be][N]([Be][O])([Zn])[Zn]", "cif_p1": "data_BeZnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeZnN2O\n_chemical_formula_sum 'Be1 Zn1 N2 O1'\n_cell_volume 47.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n Zn Zn0 1 0.13 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BeN2OZn", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.51 0.50 0.50\nZn\n0.13 0.00 0.00\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.40700000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06463", "zmatrix": "V\nMo 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[V]\nMo (1b) [N][Mo]([N])([N])([N])([N])[N]\nN (3c) [Mo][N][Mo]", "cif_p1": "data_VMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VMoN3\n_chemical_formula_sum 'V1 Mo1 N3'\n_cell_volume 61.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MoN3V", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.279, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06464", "zmatrix": "Co\nNi 1 3.3\nO 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Ni].[Ni]\nO (1c) [Ni]O[Ni].[Co].[Co]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_CoNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoNiO2F\n_chemical_formula_sum 'Co1 Ni1 O2 F1'\n_cell_volume 55.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFNiO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCo\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.199, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06483", "zmatrix": "Mn\nOs 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Os].[Os]\nO (1c) [Os]O[Os]\nOs (1d) [O][Os](F)(F)([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_MnOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnOsO2F\n_chemical_formula_sum 'Mn1 Os1 O2 F1'\n_cell_volume 62.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnO2Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.00 0.00 0.00\nOs\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21999999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06489", "zmatrix": "B\nAs 1 3.2\nO 1 1.9 2 44\nO 1 1.4 3 107 2 124\nF 1 1.9 2 47 4 -71", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O][As][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [B].[B].[F].[As].[As]\nO (1c) [B]O[B].[O].[O].[As].[As]\nO (1d) [B]=O\nB (1d) [B]=O.[F].[F]", "cif_p1": "data_BAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAsO2F\n_chemical_formula_sum 'B1 As1 O2 F1'\n_cell_volume 49.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.58 0.5 0.5 1.0\n As As0 1 0.08 0.0 0.0 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "AsBFO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nB\n0.58 0.50 0.50\nAs\n0.08 0.00 0.00\nO\n0.43 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.659, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06507", "zmatrix": "Ba\nBi 1 3.9\nS 2 2.6 1 64\nO 2 2.4 1 47 3 -121\nO 2 2.1 4 83 1 59", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Ba]S([Bi])([Bi])([Ba])([Ba])[Ba].[O].[O]\nO (1c) [O][Bi]1O[Bi]([Ba]1)[O].[Ba]\nBi (1d) [O][Bi]([O])[O].[O].[S].[S]\nO (1d) [O][Bi].[Bi]", "cif_p1": "data_BaBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaBiSO2\n_chemical_formula_sum 'Ba1 Bi1 S1 O2'\n_cell_volume 114.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.93 0.0 0.0 1.0\n Bi Bi1 1 0.57 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "BaBiO2S", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.93 0.00 0.00\nBi\n0.57 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.63 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 1.2760000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06510", "zmatrix": "Tl\nGe 1 3.4\nS 2 2.4 1 67\nO 2 2.2 1 50 3 -111\nO 2 2.6 3 66 4 90", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [S][Tl][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Ge]S([Tl])([Tl])[Ge].[O].[O].[Tl].[Tl]\nO (1c) [O][Ge]O[Ge][O].[Tl].[Tl]\nO (1d) [O][Ge]\nGe (1d) [O][Ge]([S])([O])[O].[S]", "cif_p1": "data_TlGeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlGeSO2\n_chemical_formula_sum 'Tl1 Ge1 S1 O2'\n_cell_volume 81.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.94 0.0 0.0 1.0\n Ge Ge1 1 0.59 0.5 0.5 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeO2STl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.94 0.00 0.00\nGe\n0.59 0.50 0.50\nS\n0.37 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.4530000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06517", "zmatrix": "Sr\nFe 1 3.9\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_SrFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrFeO3\n_chemical_formula_sum 'Sr1 Fe1 O3'\n_cell_volume 92.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeO3Sr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.428, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06530", "zmatrix": "Rb\nCr 1 4.0\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbCrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCrNOF\n_chemical_formula_sum 'Rb1 Cr1 N1 O1 F1'\n_cell_volume 97.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNORb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.51 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23399999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06535", "zmatrix": "La\nCu 1 4.1\nN 1 2.4 2 55\nO 1 2.4 3 90 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[La].[La]\nN (1c) [La][N][La]\nO (1d) [La]O[La]\nLa (1d) [N][La](F)(F)([O])([O])[N]", "cif_p1": "data_LaCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 4.74\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCuNOF\n_chemical_formula_sum 'La1 Cu1 N1 O1 F1'\n_cell_volume 106.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFLaNO", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.201, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06538", "zmatrix": "Ca\nCa 1 3.5\nN 1 2.3 2 67\nO 2 2.2 1 44 3 -143\nO 2 2.2 3 40 4 80", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N][Ca][N].[O].[O]\nN (1b) [O][Ca][N]([Ca][O])([Ca])[Ca]\nO (1c) [O][Ca]O[Ca][O].[Ca].[Ca]\nO (1d) [N][Ca]O[Ca][O].[N].[O]\nCa (1d) [O][Ca][O].[N].[N].[O].[O]", "cif_p1": "data_Ca2NO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ca2NO2\n_chemical_formula_sum 'Ca2 N1 O2'\n_cell_volume 81.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.39 0.0 0.0 1.0\n Ca Ca1 1 0.78 0.5 0.5 1.0\n N N2 1 0.18 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.27 0.5 0.5 1.0\n", "composition": "Ca2NO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.39 0.00 0.00\nCa\n0.78 0.50 0.50\nN\n0.18 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.27 0.50 0.50", "composition_energy": 0.665, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06542", "zmatrix": "Cd\nGa 1 3.8\nN 1 2.2 2 55\nN 1 2.2 2 55 3 121\nN 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ga]\nN (1b) [Cd][N][Cd]\nCd (1b) [N][Cd]([N])([N])([N])([N])[N]\nN (2c) [Cd][N][Cd]", "cif_p1": "data_CdGaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGaN3\n_chemical_formula_sum 'Cd1 Ga1 N3'\n_cell_volume 84.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CdGaN3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCd\n0.50 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8499999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06544", "zmatrix": "V\nTe 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Te]\nV (1b) [N][V]([N])([N])([N])([N])[N]\nN (3c) [V][N][V]", "cif_p1": "data_VTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VTeN3\n_chemical_formula_sum 'V1 Te1 N3'\n_cell_volume 59.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3TeV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.621, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06545", "zmatrix": "Tl\nHg 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 121\nO 2 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Tl]\nO (1b) [Hg]O[Hg]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [Hg][N][Hg]", "cif_p1": "data_TlHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlHgN2O\n_chemical_formula_sum 'Tl1 Hg1 N2 O1'\n_cell_volume 84.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN2OTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.263, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06549", "zmatrix": "Zr\nGa 1 3.5\nS 2 2.2 1 45\nO 2 2.2 1 43 3 160\nO 2 2.4 4 72 3 -78", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O][Zr]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Ga]S([Zr])([Zr])[Ga].[O].[O]\nO (1c) [Ga]O[Ga].[O].[O].[Zr].[Zr]\nGa (1d) [O][Ga]([S])[S].[O].[O].[O]\nO (1d) [O][Ga].[Ga]", "cif_p1": "data_ZrGaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGaSO2\n_chemical_formula_sum 'Zr1 Ga1 S1 O2'\n_cell_volume 78.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.16 0.0 0.0 1.0\n Ga Ga1 1 0.58 0.5 0.5 1.0\n S S2 1 0.47 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "GaO2SZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZr\n0.16 0.00 0.00\nGa\n0.58 0.50 0.50\nS\n0.47 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.8780000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06550", "zmatrix": "Co\nIr 1 3.2\nO 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ir]\nO (1b) [Co]O[Co]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co]", "cif_p1": "data_CoIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoIrO3\n_chemical_formula_sum 'Co1 Ir1 O3'\n_cell_volume 51.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoIrO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCo\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.267, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06555", "zmatrix": "Rb\nTe 1 4.3\nS 1 2.5 2 55\nO 1 2.5 3 90 2 46\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Te]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbTeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTeSO2\n_chemical_formula_sum 'Rb1 Te1 S1 O2'\n_cell_volume 122.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Te Te0 1 1.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2RbSTe", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nRb\n0.51 0.50 0.50\nTe\n1.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8320000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06557", "zmatrix": "Ba\nCa 1 3.7\nN 1 2.4 2 45\nO 2 2.4 1 43 3 175\nO 1 2.4 4 67 3 80", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O][Ca][O].[N].[N]\nN (1b) [O][Ba][N]([Ba][O])([Ca])[Ca]\nO (1c) [Ca]O[Ca].O=[Ba].O=[Ba]\nO (1d) [O][Ba]O[Ba].[O]\nBa (1d) [O][Ba][O].[N].[N].[O].[O]", "cif_p1": "data_BaCaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCaNO2\n_chemical_formula_sum 'Ba1 Ca1 N1 O2'\n_cell_volume 100.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.44 0.5 0.5 1.0\n Ca Ca0 1 0.79 0.0 0.0 1.0\n N N2 1 0.54 0.0 0.5 1.0\n O O3 1 0.66 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BaCaNO2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.44 0.50 0.50\nCa\n0.79 0.00 0.00\nN\n0.54 0.00 0.50\nO\n0.66 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.7910000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06561", "zmatrix": "Fe\nGe 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Ge].[Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [O][Ge](F)(F)[O].[O].[O]", "cif_p1": "data_FeGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeGeO2F\n_chemical_formula_sum 'Fe1 Ge1 O2 F1'\n_cell_volume 59.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.01 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeGeO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.01 0.00 0.00\nGe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.562, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06563", "zmatrix": "Bi\nMo 1 3.4\nN 2 2.1 1 45\nN 2 2.1 1 45 3 153\nN 2 1.8 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N].[N].[N].[N].[N]\nN (1b) [Mo][N][Mo]\nMo (1b) [N][Mo]([N])([N])([N])([N])[N]\nN (2c) [N][Mo][N]([Mo][N])([Bi])[Bi]", "cif_p1": "data_BiMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiMoN3\n_chemical_formula_sum 'Bi1 Mo1 N3'\n_cell_volume 68.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.13 0.0 0.0 1.0\n Mo Mo1 1 0.56 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "BiMoN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBi\n0.13 0.00 0.00\nMo\n0.56 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.7809999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06567", "zmatrix": "Be\nCu 1 3.1\nN 1 1.8 2 54\nO 1 1.8 3 89 2 -45\nF 1 1.8 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) [Be]F.[Be]\nN (1c) [Be][N][Be]\nO (1d) [Be]O[Be]\nBe (1d) [N][Be][O].[N].[O].[F].[F]", "cif_p1": "data_BeCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCuNOF\n_chemical_formula_sum 'Be1 Cu1 N1 O1 F1'\n_cell_volume 46.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeCuFNO", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.269, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06572", "zmatrix": "Nb\nV 1 3.5\nN 1 2.1 2 55\nO 1 2.1 3 89 2 -135\nF 1 2.1 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[V]\nF (1b) F[Nb].[Nb]\nN (1c) [Nb][N][Nb]\nNb (1d) [N][Nb](F)(F)([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbVNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbVNOF\n_chemical_formula_sum 'Nb1 V1 N1 O1 F1'\n_cell_volume 69.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.51 0.5 0.5 1.0\n V V0 1 1.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNbOV", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.51 0.50 0.50\nV\n1.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.254, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06575", "zmatrix": "V\nTe 1 3.2\nN 1 2.0 2 44\nN 1 2.0 2 44 3 163\nO 1 2.2 3 76 4 76", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [N][Te][N].[N].[N].[O].[O].[O].[O]\nV (1b) [N][V]([O])([O])([N])([N])[N]\nO (1b) [V]O[V]\nN (2c) [O][V][N]([V][O])([Te])[Te]", "cif_p1": "data_VTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VTeN2O\n_chemical_formula_sum 'V1 Te1 N2 O1'\n_cell_volume 62.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.59 0.5 0.5 1.0\n Te Te0 1 0.22 0.0 0.0 1.0\n N N2 1 0.46 0.0 0.5 1.0\n N N3 1 0.46 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "N2OTeV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.59 0.50 0.50\nTe\n0.22 0.00 0.00\nN\n0.46 0.00 0.50\nN\n0.46 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.6120000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06576", "zmatrix": "V\nBi 1 3.9\nO 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[V]\nF (1b) F[Bi].[Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[O].[F].[F]", "cif_p1": "data_VBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VBiO2F\n_chemical_formula_sum 'V1 Bi1 O2 F1'\n_cell_volume 90.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFO2V", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nV\n0.00 0.00 0.00\nBi\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7040000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06581", "zmatrix": "Zr\nTi 1 4.0\nS 1 2.5 2 39\nO 1 2.2 3 91 2 -31\nO 1 2.5 3 64 2 62", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [S][Ti][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Zr]S([Zr][O])([Ti])[Ti]\nO (1c) [O][Zr@]12O[Zr@]([Ti]1)([Ti]2)[O]\nZr (1d) [O][Zr]([S])([S])([O])([O])[O]\nO (1d) [Zr]O[Zr]([S])[S]", "cif_p1": "data_ZrTiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTiSO2\n_chemical_formula_sum 'Zr1 Ti1 S1 O2'\n_cell_volume 86.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.59 0.5 0.5 1.0\n Ti Ti0 1 0.04 0.0 0.0 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "O2STiZr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nZr\n0.59 0.50 0.50\nTi\n0.04 0.00 0.00\nS\n0.34 0.00 0.50\nO\n0.62 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.48000000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06597", "zmatrix": "Mg\nCd 1 3.8\nS 1 2.2 2 54\nO 1 2.2 3 90 2 -44\nO 1 2.2 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Cd]\nS (1b) [Mg]S[Mg].[Cd].[Cd]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[O].[O].[S].[S]", "cif_p1": "data_MgCdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCdSO2\n_chemical_formula_sum 'Mg1 Cd1 S1 O2'\n_cell_volume 84.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CdMgO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nMg\n0.51 0.50 0.50\nCd\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.7330000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06598", "zmatrix": "Y\nZr 1 3.7\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nZr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Zr]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_YZrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZrN3\n_chemical_formula_sum 'Y1 Zr1 N3'\n_cell_volume 75.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Zr Zr0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3YZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nY\n0.50 0.50 0.50\nZr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.34800000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06605", "zmatrix": "Cr\nMo 1 3.1\nS 1 2.2 2 65\nO 1 2.0 2 45 3 -124\nO 1 2.1 3 64 4 98", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O][Mo]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Cr]S([Cr][O])([Mo])([Mo])([Mo])[Mo]\nO (1c) [O][Cr@]12O[Cr@]([Mo]1)([Mo]2)[O]\nO (1d) [O][Cr](O[Cr]([S])[S])[O]\nCr (1d) [O][Cr]([S])([S])([O])([O])[O]", "cif_p1": "data_CrMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrMoSO2\n_chemical_formula_sum 'Cr1 Mo1 S1 O2'\n_cell_volume 65.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.58 0.5 0.5 1.0\n Mo Mo0 1 0.88 0.0 0.0 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.66 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "CrMoO2S", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCr\n0.58 0.50 0.50\nMo\n0.88 0.00 0.00\nS\n0.34 0.00 0.50\nO\n0.66 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.465, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06606", "zmatrix": "Os\nW 1 3.4\nN 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [N][W][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Os][N][Os]\nO (1c) [Os]O[Os]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_OsWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsWNO2\n_chemical_formula_sum 'Os1 W1 N1 O2'\n_cell_volume 61.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.5 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2OsW", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nOs\n0.50 0.50 0.50\nW\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29300000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06610", "zmatrix": "Sr\nNi 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 3 90 1 46", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) F[Sr]F.[N].[N].[N].[N].[O].[O].[O].[O].[F].[F]\nF (1b) F[Ni].[Ni]\nN (1c) [Ni][N][Ni]\nNi (1d) [N][Ni](F)(F)([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_SrNiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNiNOF\n_chemical_formula_sum 'Sr1 Ni1 N1 O1 F1'\n_cell_volume 63.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.51 0.0 0.5 1.0\n", "composition": "FNNiOSr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.51 0.00 0.50", "composition_energy": 0.429, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06617", "zmatrix": "Tl\nAu 1 3.8\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nN 1 2.2 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Au]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_TlAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAuN3\n_chemical_formula_sum 'Tl1 Au1 N3'\n_cell_volume 82.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AuN3Tl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.9259999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06618", "zmatrix": "Ca\nAs 1 3.7\nN 2 2.1 1 46\nN 2 2.1 1 46 3 143\nO 1 2.0 3 49 4 57", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [N][As]([N])[N].[N]\nO (1b) [N][Ca]O[Ca].[N].[N].[N]\nCa (1b) [O][Ca][O].[N].[N].[N].[N]\nN (2c) [O][Ca][N]([Ca][O])([As])[As]", "cif_p1": "data_CaAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAsN2O\n_chemical_formula_sum 'Ca1 As1 N2 O1'\n_cell_volume 71.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.69 0.5 0.5 1.0\n As As0 1 0.14 0.0 0.0 1.0\n N N2 1 0.26 0.0 0.5 1.0\n N N3 1 0.26 0.5 0.0 1.0\n O O4 1 0.2 0.5 0.5 1.0\n", "composition": "AsCaN2O", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.69 0.50 0.50\nAs\n0.14 0.00 0.00\nN\n0.26 0.00 0.50\nN\n0.26 0.50 0.00\nO\n0.20 0.50 0.50", "composition_energy": 0.7449999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06620", "zmatrix": "Fe\nPb 1 3.4\nS 1 2.4 2 56\nO 2 2.3 1 44 3 -148\nO 3 2.4 2 54 4 -80", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O][Fe]([S])([S])[O]\nS (1b) [O][Pb]S([Pb][O])([Fe])[Fe]\nO (1c) [O][Pb]O[Pb][O].[Fe].[Fe]\nPb (1d) [O][Pb]([O])([O])[O].[S].[S]\nO (1d) [Pb]O[Pb]([S])([O])[O].[S]", "cif_p1": "data_FePbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePbSO2\n_chemical_formula_sum 'Fe1 Pb1 S1 O2'\n_cell_volume 96.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.31 0.0 0.0 1.0\n Pb Pb1 1 0.55 0.5 0.5 1.0\n S S2 1 0.18 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "FeO2PbS", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nFe\n0.31 0.00 0.00\nPb\n0.55 0.50 0.50\nS\n0.18 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 1.07, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06622", "zmatrix": "Ga\nCo 1 3.4\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Co]\nN (1b) [Ga][N][Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[N].[N].[O]", "cif_p1": "data_GaCoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCoNO2\n_chemical_formula_sum 'Ga1 Co1 N1 O2'\n_cell_volume 59.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.5 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoGaNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6180000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06625", "zmatrix": "In\nTe 1 3.7\nN 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[In].[In]\nN (1c) [In][N][In]\nO (1d) [In]O[In]\nIn (1d) [N][In]([O])[N].[O].[F].[F]", "cif_p1": "data_InTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InTeNOF\n_chemical_formula_sum 'In1 Te1 N1 O1 F1'\n_cell_volume 79.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInNOTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.1760000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06631", "zmatrix": "Bi\nTe 1 3.8\nN 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nN (1b) [Bi][N][Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_BiTeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeNO2\n_chemical_formula_sum 'Bi1 Te1 N1 O2'\n_cell_volume 80.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiNO2Te", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBi\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.1050000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06634", "zmatrix": "Cs\nMg 1 3.8\nN 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nO 2 2.2 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Mg][N][Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[N].[N].[O].[O]", "cif_p1": "data_CsMgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMgNO2\n_chemical_formula_sum 'Cs1 Mg1 N1 O2'\n_cell_volume 83.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsMgNO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.34500000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06635", "zmatrix": "Rb\nAg 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ag].[Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [O][Ag](F)(F)([O])([O])[O]", "cif_p1": "data_RbAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgO2F\n_chemical_formula_sum 'Rb1 Ag1 O2 F1'\n_cell_volume 84.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFO2Rb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.246, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06645", "zmatrix": "Li\nSn 1 3.0\nS 1 2.7 2 69\nO 1 2.1 2 45 3 -118\nO 1 2.0 3 51 4 94", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O][Sn]([S])([S])[O]\nS (1b) [Li]OS(O[Li])([Sn])[Sn]\nO (1c) [Li]O[Li].[O].[O].[Sn].[Sn]\nO (1d) [Li]O[S].[Li].[S]\nLi (1d) [Li]O[S].[O].[O].[O].[S]", "cif_p1": "data_LiSnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSnSO2\n_chemical_formula_sum 'Li1 Sn1 S1 O2'\n_cell_volume 72.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.6 0.5 0.5 1.0\n Sn Sn0 1 0.79 0.0 0.0 1.0\n S S2 1 0.19 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.12 0.5 0.5 1.0\n", "composition": "LiO2SSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLi\n0.60 0.50 0.50\nSn\n0.79 0.00 0.00\nS\n0.19 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.12 0.50 0.50", "composition_energy": 0.986, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06652", "zmatrix": "Ti\nTe 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Te]\nTi (1b) [N][Ti]([N])([N])([N])([N])[N]\nN (3c) [Ti][N][Ti]", "cif_p1": "data_TiTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiTeN3\n_chemical_formula_sum 'Ti1 Te1 N3'\n_cell_volume 62.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3TeTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6220000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06653", "zmatrix": "Na\nFe 1 3.3\nN 2 1.9 1 54\nO 2 1.9 1 55 3 121\nO 2 1.9 4 90 3 91", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N][Na].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Fe][N][Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]", "cif_p1": "data_NaFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaFeNO2\n_chemical_formula_sum 'Na1 Fe1 N1 O2'\n_cell_volume 53.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "FeNNaO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNa\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.23199999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06661", "zmatrix": "Nb\nAs 1 3.2\nN 1 2.1 2 44\nO 1 2.1 2 43 3 168\nO 1 1.8 3 103 4 -104", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N][As]([O])[O].[N].[O].[O].[O].[O]\nN (1b) [O][Nb][N]([Nb][O])([As])[As]\nO (1c) [O][Nb]O[Nb][O].[As].[As]\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbAsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAsNO2\n_chemical_formula_sum 'Nb1 As1 N1 O2'\n_cell_volume 69.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.52 0.5 0.5 1.0\n As As0 1 0.2 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AsNNbO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.52 0.50 0.50\nAs\n0.20 0.00 0.00\nN\n0.41 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.5569999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06667", "zmatrix": "Ag\nGe 1 3.1\nN 2 2.1 1 44\nN 2 2.1 1 44 3 168\nO 1 2.1 3 72 4 73", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N][Ge]([N])([N])[N]\nO (1b) [Ag]O[Ag]([N])([N])([N])[N]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [O][Ag][N]([Ag][O])([Ge])[Ge]", "cif_p1": "data_AgGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgGeN2O\n_chemical_formula_sum 'Ag1 Ge1 N2 O1'\n_cell_volume 70.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.52 0.5 0.5 1.0\n Ge Ge0 1 0.27 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AgGeN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.52 0.50 0.50\nGe\n0.27 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.613, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06669", "zmatrix": "Mn\nCu 1 3.2\nO 1 1.8 2 54\nO 1 1.8 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nO (1b) [Mn]O[Mn]\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nO (2c) [Mn]O[Mn]", "cif_p1": "data_MnCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCuO3\n_chemical_formula_sum 'Mn1 Cu1 O3'\n_cell_volume 50.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuMnO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMn\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.198, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06679", "zmatrix": "Ba\nSb 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 121\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Sb][N][Sb]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb]([O])[O].[N].[N].[O]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_BaSbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSbNO2\n_chemical_formula_sum 'Ba1 Sb1 N1 O2'\n_cell_volume 73.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaNO2Sb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06695", "zmatrix": "Zr\nPd 1 3.1\nN 2 2.1 1 45\nO 1 2.1 2 44 3 -179\nO 1 1.9 4 99 3 103", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N][Pd]([O])([O])[N]\nN (1b) [O][Zr][N]([Zr][O])([Pd])[Pd]\nO (1c) [O][Zr]O[Zr][O].[Pd].[Pd]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPdNO2\n_chemical_formula_sum 'Zr1 Pd1 N1 O2'\n_cell_volume 75.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.49 0.5 0.5 1.0\n Pd Pd0 1 0.3 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "NO2PdZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.49 0.50 0.50\nPd\n0.30 0.00 0.00\nN\n0.37 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.306, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06699", "zmatrix": "Cd\nPb 1 3.7\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nO 1 2.2 2 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pb]\nO (1c) [Cd]O[Cd]\nCd (1d) [N][Cd]([O])([O])([N])([N])[N]\nN (2e) [Cd][N][Cd]", "cif_p1": "data_CdPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdPbN2O\n_chemical_formula_sum 'Cd1 Pb1 N2 O1'\n_cell_volume 80.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdN2OPb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.089, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06715", "zmatrix": "Te\nPb 1 3.6\nO 1 2.3 2 47\nO 1 1.9 3 98 2 122\nF 1 2.3 4 81 2 45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) [O][Te]F.[O][Te].[Pb].[Pb]\nO (1c) [Te]O[Te].[Pb].[Pb]\nO (1d) [O][Te].[Te]\nTe (1d) [O][Te][O].[O].[O].[F].[F]", "cif_p1": "data_TePbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePbO2F\n_chemical_formula_sum 'Te1 Pb1 O2 F1'\n_cell_volume 91.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.48 0.5 0.5 1.0\n Pb Pb0 1 0.09 0.0 0.0 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.9 0.5 0.5 1.0\n F F2 1 0.56 0.0 0.5 1.0\n", "composition": "FO2PbTe", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nTe\n0.48 0.50 0.50\nPb\n0.09 0.00 0.00\nO\n0.41 0.50 0.00\nO\n0.90 0.50 0.50\nF\n0.56 0.00 0.50", "composition_energy": 1.231, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06718", "zmatrix": "Mn\nMo 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 46\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mn]\nO (1b) [Mo]O[Mo]\nMo (1b) [N][Mo]([O])([O])([N])([N])[N]\nN (2c) [Mo][N][Mo]", "cif_p1": "data_MnMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnMoN2O\n_chemical_formula_sum 'Mn1 Mo1 N2 O1'\n_cell_volume 60.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 1.0 0.0 0.0 1.0\n Mo Mo1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnMoN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n1.00 0.00 0.00\nMo\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.267, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06726", "zmatrix": "Li\nAu 1 3.2\nN 2 2.1 1 44\nN 2 2.1 1 44 3 163\nO 2 2.1 4 77 3 -78", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li][N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Au]O[Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([O])([O])([N])([N])[N]\nN (2c) [O][Au][N]([Au][O])([Li])[Li]", "cif_p1": "data_LiAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAuN2O\n_chemical_formula_sum 'Li1 Au1 N2 O1'\n_cell_volume 69.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.22 0.0 0.0 1.0\n Au Au1 1 0.57 0.5 0.5 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "AuLiN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLi\n0.22 0.00 0.00\nAu\n0.57 0.50 0.50\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.262, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06730", "zmatrix": "Hf\nSn 1 3.3\nO 1 2.2 2 42\nO 1 2.2 2 42 3 178\nO 2 2.2 4 70 3 -71", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [O][Hf]([O])([O])[O]\nSn (1b) [O][Sn]([O])([O])[O].[O].[O]\nO (1b) [Sn]O[Sn]([O])([O])[O].[O]\nO (2c) [Hf]O[Hf].[O][Sn].[O][Sn]", "cif_p1": "data_HfSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSnO3\n_chemical_formula_sum 'Hf1 Sn1 O3'\n_cell_volume 74.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.22 0.0 0.0 1.0\n Sn Sn1 1 0.56 0.5 0.5 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "HfO3Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.22 0.00 0.00\nSn\n0.56 0.50 0.50\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.819, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06736", "zmatrix": "La\nBi 1 4.2\nN 1 2.5 2 75\nN 1 2.5 3 81 2 77\nN 1 2.2 2 50 3 138", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N].[N].[N].[N].[N]\nN (1b) [La][N][La]([N])([N])([N])[N]\nLa (1b) [N][La]([N])([N])([N])([N])[N]\nN (2c) [N][La][N]([La][N])([Bi])[Bi]", "cif_p1": "data_LaBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBiN3\n_chemical_formula_sum 'La1 Bi1 N3'\n_cell_volume 93.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.37 0.5 0.5 1.0\n Bi Bi0 1 0.96 0.0 0.0 1.0\n N N2 1 0.16 0.0 0.5 1.0\n N N3 1 0.16 0.5 0.0 1.0\n N N4 1 0.86 0.5 0.5 1.0\n", "composition": "BiLaN3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.37 0.50 0.50\nBi\n0.96 0.00 0.00\nN\n0.16 0.00 0.50\nN\n0.16 0.50 0.00\nN\n0.86 0.50 0.50", "composition_energy": 0.742, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06741", "zmatrix": "Li\nCo 1 2.9\nO 2 1.9 1 44\nO 2 1.9 1 44 3 165\nO 2 1.7 3 103 4 -102", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li][O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Co]O[Co]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [O][Co]O[Co][O].[Li].[Li]", "cif_p1": "data_LiCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCoO3\n_chemical_formula_sum 'Li1 Co1 O3'\n_cell_volume 51.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2 0.0 0.0 1.0\n Co Co1 1 0.53 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CoLiO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.20 0.00 0.00\nCo\n0.53 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.219, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06742", "zmatrix": "Si\nOs 1 3.1\nN 1 1.8 2 55\nO 1 1.8 2 55 3 120\nO 1 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nOs (1a) [N][Os]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (2e) [Si]O[Si]", "cif_p1": "data_SiOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiOsNO2\n_chemical_formula_sum 'Si1 Os1 N1 O2'\n_cell_volume 46.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2OsSi", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nSi\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.36137864077669907, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06748", "zmatrix": "Na\nRu 1 3.4\nN 2 2.0 1 54\nN 2 2.0 1 54 3 123\nN 1 2.0 3 47 4 56", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N]\nNa (1b) [N][Na].[N].[N].[N].[N].[N]\nN (1b) [Na][N][Na].[N].[N].[N].[N]\nN (2c) [Ru][N][Ru].[N][Na].[N][Na]", "cif_p1": "data_NaRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaRuN3\n_chemical_formula_sum 'Na1 Ru1 N3'\n_cell_volume 65.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.71 0.5 0.5 1.0\n Ru Ru0 1 0.24 0.0 0.0 1.0\n N N2 1 0.24 0.0 0.5 1.0\n N N3 1 0.24 0.5 0.0 1.0\n N N4 1 0.21 0.5 0.5 1.0\n", "composition": "N3NaRu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNa\n0.71 0.50 0.50\nRu\n0.24 0.00 0.00\nN\n0.24 0.00 0.50\nN\n0.24 0.50 0.00\nN\n0.21 0.50 0.50", "composition_energy": 0.29300000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06750", "zmatrix": "Zr\nSc 1 3.9\nS 1 2.4 2 40\nO 1 2.2 2 55 3 146\nO 1 1.9 4 91 3 115", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [S][Sc][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Zr]S([Zr][O])([Sc])[Sc]\nO (1c) O1[Zr]2[Sc][Zr]1[Sc]2\nZr (1d) [O][Zr]([S])([S])([O])([O])[O]\nO (1d) [Zr]O[Zr]([S])[S]", "cif_p1": "data_ZrScSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrScSO2\n_chemical_formula_sum 'Zr1 Sc1 S1 O2'\n_cell_volume 86.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.56 0.5 0.5 1.0\n Sc Sc0 1 0.04 0.0 0.0 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2SScZr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nZr\n0.56 0.50 0.50\nSc\n0.04 0.00 0.00\nS\n0.33 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.48200000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06760", "zmatrix": "Al\nTl 1 3.3\nO 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nO 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nTl (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nO (3d) [Al]O[Al]", "cif_p1": "data_AlTlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlTlO3\n_chemical_formula_sum 'Al1 Tl1 O3'\n_cell_volume 53.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlO3Tl", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.3650000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06762", "zmatrix": "Hg\nRu 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Hg]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([N])([N])[N]\nN (2e) [Ru][N][Ru]", "cif_p1": "data_HgRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRuN2O\n_chemical_formula_sum 'Hg1 Ru1 N2 O1'\n_cell_volume 63.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN2ORu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHg\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.639, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06763", "zmatrix": "Hg\nRh 1 3.5\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nN (1b) [Rh][N][Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_HgRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRhNO2\n_chemical_formula_sum 'Hg1 Rh1 N1 O2'\n_cell_volume 63.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgNO2Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHg\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.627, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06768", "zmatrix": "Ga\nAg 1 3.2\nS 2 3.2 1 74\nO 2 2.2 1 45 3 -116\nO 2 2.1 3 43 4 96", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [O][Ga]([S])[O].[S]\nS (1b) [Ga]S[Ga].[O].[O]\nO (1c) [O][Ag]O[Ag][O].[Ga].[Ga]\nO (1d) [Ag]O[Ag]([O])[O].[S].[S]\nAg (1d) [O][Ag]([O])([O])[O]", "cif_p1": "data_GaAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAgSO2\n_chemical_formula_sum 'Ga1 Ag1 S1 O2'\n_cell_volume 82.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.89 0.0 0.0 1.0\n Ag Ag1 1 0.7 0.5 0.5 1.0\n S S2 1 0.16 0.0 0.5 1.0\n O O3 1 0.77 0.5 0.0 1.0\n O O4 1 0.21 0.5 0.5 1.0\n", "composition": "AgGaO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.89 0.00 0.00\nAg\n0.70 0.50 0.50\nS\n0.16 0.00 0.50\nO\n0.77 0.50 0.00\nO\n0.21 0.50 0.50", "composition_energy": 0.845, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06769", "zmatrix": "Cd\nOs 1 3.2\nN 2 2.0 1 52\nN 2 2.0 1 52 3 128\nO 1 2.1 4 53 3 -59", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N]\nO (1b) [Cd]O[Cd]([N])([N])([N])[N]\nCd (1b) [N][Cd]([O])([O])([N])([N])[N]\nN (2c) [O][Cd][N]([Cd][O])([Os])[Os]", "cif_p1": "data_CdOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdOsN2O\n_chemical_formula_sum 'Cd1 Os1 N2 O1'\n_cell_volume 68.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.85 0.5 0.5 1.0\n Os Os0 1 0.49 0.0 0.0 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n O O4 1 0.34 0.5 0.5 1.0\n", "composition": "CdN2OOs", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.85 0.50 0.50\nOs\n0.49 0.00 0.00\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nO\n0.34 0.50 0.50", "composition_energy": 0.463, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06774", "zmatrix": "Sr\nTe 1 3.8\nO 2 2.2 1 57\nO 2 1.9 3 94 1 44\nF 2 2.4 4 67 1 45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) F[Sr]F.[O].[O].[O].[O].[O].[O].[O].[O]\nF (1b) [O][Te].[O][Te].F[Sr].[Sr]\nO (1c) [Te]O[Te].[Sr].[Sr]\nO (1d) [O][Te].[F].[F].[Te]\nTe (1d) [O][Te][O].[O].[O].[F].[F]", "cif_p1": "data_SrTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTeO2F\n_chemical_formula_sum 'Sr1 Te1 O2 F1'\n_cell_volume 89.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.94 0.0 0.0 1.0\n Te Te1 1 0.46 0.5 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n F F2 1 0.67 0.0 0.5 1.0\n", "composition": "FO2SrTe", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.94 0.00 0.00\nTe\n0.46 0.50 0.50\nO\n0.42 0.50 0.00\nO\n0.89 0.50 0.50\nF\n0.67 0.00 0.50", "composition_energy": 0.8030000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06782", "zmatrix": "Fe\nFe 1 2.9\nS 2 2.6 1 68\nO 2 2.0 1 45 3 -118\nO 2 2.0 3 51 4 94", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O][Fe]([S])([S])[O]\nS (1b) [Fe]S12([Fe])([Fe]O2)[Fe]O1\nO (1c) [O][Fe@]12O[Fe@]([Fe]1)([Fe]2)[O]\nO (1d) [O][Fe](O[Fe]([S])[S])[O]\nFe (1d) [O][Fe]1([O])([O])([S])SO1", "cif_p1": "data_Fe2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2SO2\n_chemical_formula_sum 'Fe2 S1 O2'\n_cell_volume 64.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.89 0.0 0.0 1.0\n Fe Fe1 1 0.71 0.5 0.5 1.0\n S S2 1 0.3 0.0 0.5 1.0\n O O3 1 0.75 0.5 0.0 1.0\n O O4 1 0.21 0.5 0.5 1.0\n", "composition": "Fe2O2S", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.89 0.00 0.00\nFe\n0.71 0.50 0.50\nS\n0.30 0.00 0.50\nO\n0.75 0.50 0.00\nO\n0.21 0.50 0.50", "composition_energy": 0.42000000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06787", "zmatrix": "Ca\nBi 1 3.6\nN 2 2.3 1 44\nN 2 2.3 1 44 3 157\nN 2 2.2 3 76 4 76", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N]\nN (1b) [Bi][N][Bi]([N])[N].[N].[N]\nBi (1b) [N][Bi]([N])[N].[N].[N].[N]\nN (2c) [N][Bi][N]([Bi][N])([Ca])[Ca]", "cif_p1": "data_CaBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBiN3\n_chemical_formula_sum 'Ca1 Bi1 N3'\n_cell_volume 84.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.26 0.0 0.0 1.0\n Bi Bi1 1 0.68 0.5 0.5 1.0\n N N2 1 0.55 0.0 0.5 1.0\n N N3 1 0.55 0.5 0.0 1.0\n N N4 1 0.17 0.5 0.5 1.0\n", "composition": "BiCaN3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.26 0.00 0.00\nBi\n0.68 0.50 0.50\nN\n0.55 0.00 0.50\nN\n0.55 0.50 0.00\nN\n0.17 0.50 0.50", "composition_energy": 0.9629999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06792", "zmatrix": "Sr\nCd 1 3.7\nN 2 2.2 1 55\nN 2 2.2 1 55 3 120\nO 2 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Cd]O[Cd]\nCd (1b) [N][Cd]([O])([O])([N])([N])[N]\nN (2c) [Cd][N][Cd]", "cif_p1": "data_SrCdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCdN2O\n_chemical_formula_sum 'Sr1 Cd1 N2 O1'\n_cell_volume 80.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdN2OSr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.661, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06800", "zmatrix": "Ca\nHg 1 3.9\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nN 1 2.2 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hg]\nCa (1b) [N][Ca][N].[N].[N].[N].[N]\nN (3c) [Ca][N][Ca]", "cif_p1": "data_CaHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaHgN3\n_chemical_formula_sum 'Ca1 Hg1 N3'\n_cell_volume 90.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CaHgN3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8299999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06801", "zmatrix": "Si\nPb 1 3.3\nN 1 1.9 2 54\nO 1 1.9 2 54 3 -121\nO 1 1.9 3 90 4 91", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nN (1b) [Si][N][Si]\nO (1c) [Si]O[Si]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_SiPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiPbNO2\n_chemical_formula_sum 'Si1 Pb1 N1 O2'\n_cell_volume 53.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2PbSi", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSi\n0.50 0.50 0.50\nPb\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9873786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06806", "zmatrix": "V\nCr 1 3.2\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nV (1a) [N][V]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1c) [Cr][N][Cr]\nCr (1d) [N][Cr]([O])([O])([O])([O])[N]\nO (2e) [Cr]O[Cr]", "cif_p1": "data_VCrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCrNO2\n_chemical_formula_sum 'V1 Cr1 N1 O2'\n_cell_volume 51.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrNO2V", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nV\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.22, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06815", "zmatrix": "Tl\nFe 1 3.5\nO 2 2.0 1 54\nO 2 2.1 1 55 3 120\nF 2 2.0 1 54 4 120", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Fe].[Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [O][Fe](F)(F)([O])([O])[O]", "cif_p1": "data_TlFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlFeO2F\n_chemical_formula_sum 'Tl1 Fe1 O2 F1'\n_cell_volume 66.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeO2Tl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTl\n0.00 0.00 0.00\nFe\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8630000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06820", "zmatrix": "La\nSi 1 3.4\nO 2 2.0 1 52\nO 2 2.0 1 52 3 126\nO 2 1.8 3 94 4 -94", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nSi (1b) [O][Si]([O])([O])([O])([O])[O]\nO (1b) [Si]O[Si]\nO (2c) O1[Si]2[La]3[Si]1[La]23", "cif_p1": "data_LaSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSiO3\n_chemical_formula_sum 'La1 Si1 O3'\n_cell_volume 59.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.02 0.0 0.0 1.0\n Si Si1 1 0.52 0.5 0.5 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "LaO3Si", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLa\n0.02 0.00 0.00\nSi\n0.52 0.50 0.50\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.33237864077669904, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06823", "zmatrix": "Ca\nAu 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[Au].[Au]\nN (1c) [Au][N][Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au](F)(F)([O])([O])[N]", "cif_p1": "data_CaAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAuNOF\n_chemical_formula_sum 'Ca1 Au1 N1 O1 F1'\n_cell_volume 78.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuCaFNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.45599999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06826", "zmatrix": "Al\nSi 1 3.3\nO 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 3 90 1 44", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Si].[Si]\nO (1c) [Si]O[Si]\nSi (1d) [O][Si](F)(F)([O])([O])[O]\nO (1d) [Si]O[Si]", "cif_p1": "data_AlSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSiO2F\n_chemical_formula_sum 'Al1 Si1 O2 F1'\n_cell_volume 53.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFO2Si", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.00 0.00 0.00\nSi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8103786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06838", "zmatrix": "Tl\nGe 1 3.6\nO 2 2.0 1 54\nO 2 2.1 1 54 3 119\nF 2 2.0 1 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Ge].[Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [O][Ge](F)(F)[O].[O].[O]", "cif_p1": "data_TlGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlGeO2F\n_chemical_formula_sum 'Tl1 Ge1 O2 F1'\n_cell_volume 67.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeO2Tl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTl\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.2290000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06841", "zmatrix": "Y\nHg 1 3.7\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_YHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YHgNOF\n_chemical_formula_sum 'Y1 Hg1 N1 O1 F1'\n_cell_volume 80.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNOY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6360000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06842", "zmatrix": "Sr\nAl 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Al][N][Al]\nAl (1b) [N][Al]([N])([N])([N])([N])[N]\nN (2c) [Al][N][Al]", "cif_p1": "data_SrAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAlN3\n_chemical_formula_sum 'Sr1 Al1 N3'\n_cell_volume 61.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlN3Sr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.9469999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06863", "zmatrix": "Cs\nPt 1 4.3\nS 1 2.5 2 54\nO 1 2.5 3 90 2 -44\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pt]\nS (1b) [Cs]S[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[S].[S]", "cif_p1": "data_CsPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsPtSO2\n_chemical_formula_sum 'Cs1 Pt1 S1 O2'\n_cell_volume 123.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsO2PtS", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nCs\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.519, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06866", "zmatrix": "Ni\nOs 1 3.4\nO 1 1.9 2 55\nO 1 1.9 2 55 3 121\nF 1 1.9 3 90 4 91", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Ni].[Ni].[Os].[Os]\nO (1c) [Ni]O[Ni].[Os].[Os]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_NiOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiOsO2F\n_chemical_formula_sum 'Ni1 Os1 O2 F1'\n_cell_volume 58.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.52 0.5 0.5 1.0\n Os Os0 1 0.01 0.0 0.0 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.52 0.0 0.5 1.0\n", "composition": "FNiO2Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.52 0.50 0.50\nOs\n0.01 0.00 0.00\nO\n0.52 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.52 0.00 0.50", "composition_energy": 0.22199999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06871", "zmatrix": "Ga\nGe 1 3.3\nS 2 2.4 1 68\nO 2 2.1 1 47 3 -117\nO 2 1.8 4 83 1 62", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [S][Ga][S].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Ga]S([Ge])([Ge])[Ga].[O].[O].[Ga].[Ga]\nO (1c) [O][Ge]O[Ge][O].[Ga].[Ga]\nGe (1d) [O][Ge]([S])([O])[O].[O].[S]\nO (1d) [S][Ge][S].[O][Ge]", "cif_p1": "data_GaGeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaGeSO2\n_chemical_formula_sum 'Ga1 Ge1 S1 O2'\n_cell_volume 73.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.88 0.0 0.0 1.0\n Ge Ge1 1 0.55 0.5 0.5 1.0\n S S2 1 0.29 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "GaGeO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nGa\n0.88 0.00 0.00\nGe\n0.55 0.50 0.50\nS\n0.29 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 1.1880000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06874", "zmatrix": "Ti\nGa 1 3.0\nN 1 2.0 2 44\nN 1 2.0 2 44 3 175\nO 1 1.8 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N]\nTi (1b) [N][Ti]([O])([O])([N])([N])[N]\nO (1b) [Ti]O[Ti]\nN (2c) [O][Ti][N]([Ti][O])([Ga])[Ga]", "cif_p1": "data_TiGaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaN2O\n_chemical_formula_sum 'Ti1 Ga1 N2 O1'\n_cell_volume 63.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.29 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "GaN2OTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.51 0.50 0.50\nGa\n0.29 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.6300000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06875", "zmatrix": "Si\nAs 1 2.9\nN 2 2.0 1 43\nN 2 2.0 1 43 3 178\nO 2 1.7 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N][Si]([N])([N])[N]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [O][As][N]([As][O])([Si])[Si]", "cif_p1": "data_SiAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiAsN2O\n_chemical_formula_sum 'Si1 As1 N2 O1'\n_cell_volume 55.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.26 0.0 0.0 1.0\n As As1 1 0.52 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AsN2OSi", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSi\n0.26 0.00 0.00\nAs\n0.52 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.6423786407766992, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06881", "zmatrix": "Cd\nOs 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cd]\nN (1b) [Os][N][Os]\nO (1c) [Os]O[Os]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_CdOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdOsNO2\n_chemical_formula_sum 'Cd1 Os1 N1 O2'\n_cell_volume 60.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdNO2Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCd\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.454, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06883", "zmatrix": "Hf\nSb 1 3.5\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf]([N])([N])[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Sb][N][Sb]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb]([O])[O].[N].[N].[O]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_HfSbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSbNO2\n_chemical_formula_sum 'Hf1 Sb1 N1 O2'\n_cell_volume 68.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNO2Sb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7100000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06891", "zmatrix": "Rb\nHf 1 3.7\nN 1 2.2 2 55\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Hf]\nN (1b) [Rb][N][Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[N].[N].[O].[O].[O]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbHfNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbHfNO2\n_chemical_formula_sum 'Rb1 Hf1 N1 O2'\n_cell_volume 79.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Hf Hf0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNO2Rb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRb\n0.50 0.50 0.50\nHf\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.301, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06895", "zmatrix": "Hf\nAs 1 3.4\nS 2 2.5 1 71\nO 2 2.2 1 44 3 -121\nO 3 2.5 2 60 4 -100", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [As]S([Hf])([Hf])[As].[O].[O]\nO (1c) [O][As]O[As][O].[Hf].[Hf]\nAs (1d) [O][As]([O])[O].[O].[S].[S]\nO (1d) [O][As]([O])[O].[S][As][S]", "cif_p1": "data_HfAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAsSO2\n_chemical_formula_sum 'Hf1 As1 S1 O2'\n_cell_volume 80.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.93 0.0 0.0 1.0\n As As1 1 0.59 0.5 0.5 1.0\n S S2 1 0.29 0.0 0.5 1.0\n O O3 1 0.69 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsHfO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.93 0.00 0.00\nAs\n0.59 0.50 0.50\nS\n0.29 0.00 0.50\nO\n0.69 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7750000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06904", "zmatrix": "Co\nTe 1 3.4\nS 1 2.3 2 50\nO 2 2.3 1 45 3 -162\nO 2 1.9 4 99 3 117", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O][Co]([S])([S])[O]\nS (1b) [Co]S([Te])([Te])[Co].[O].[O]\nO (1c) [O][Te]O[Te][O].[Co].[Co]\nO (1d) O=[Te]\nTe (1d) [O][Te][O].[O].[S].[S]", "cif_p1": "data_CoTeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoTeSO2\n_chemical_formula_sum 'Co1 Te1 S1 O2'\n_cell_volume 94.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.32 0.0 0.0 1.0\n Te Te1 1 0.53 0.5 0.5 1.0\n S S2 1 0.27 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "CoO2STe", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCo\n0.32 0.00 0.00\nTe\n0.53 0.50 0.50\nS\n0.27 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.806, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06906", "zmatrix": "Sc\nRu 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Sc].[Sc]\nO (1c) [Sc]O[Sc]\nSc (1d) [O][Sc](F)(F)([O])([O])[O]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScRuO2F\n_chemical_formula_sum 'Sc1 Ru1 O2 F1'\n_cell_volume 70.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RuSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.245, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06921", "zmatrix": "Be\nIr 1 3.1\nN 1 1.8 2 54\nO 1 1.8 3 89 2 -45\nF 1 1.8 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N][Ir]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [Be]F.[Be]\nN (1c) [Be][N][Be]\nO (1d) [Be]O[Be]\nBe (1d) [N][Be][O].[N].[O].[F].[F]", "cif_p1": "data_BeIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeIrNOF\n_chemical_formula_sum 'Be1 Ir1 N1 O1 F1'\n_cell_volume 45.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFIrNO", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.337, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06924", "zmatrix": "Bi\nAs 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[As]\nN (1b) [Bi][N][Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_BiAsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiAsNO2\n_chemical_formula_sum 'Bi1 As1 N1 O2'\n_cell_volume 76.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsBiNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBi\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.016, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06926", "zmatrix": "Hf\nPb 1 3.6\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hf]\nPb (1b) [N][Pb]([N])([N])[N].[N].[N]\nN (3c) [Pb][N][Pb]", "cif_p1": "data_HfPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPbN3\n_chemical_formula_sum 'Hf1 Pb1 N3'\n_cell_volume 72.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN3Pb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.942, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06936", "zmatrix": "In\nNi 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ni]\nN (1b) [In][N][In]\nIn (1b) [N][In]([N])[N].[N].[N].[N]\nN (2c) [In][N][In]", "cif_p1": "data_InNiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InNiN3\n_chemical_formula_sum 'In1 Ni1 N3'\n_cell_volume 72.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "InN3Ni", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.821, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06941", "zmatrix": "Sr\nOs 1 4.0\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [N][Sr][O].[N].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrOsNOF\n_chemical_formula_sum 'Sr1 Os1 N1 O1 F1'\n_cell_volume 94.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOOsSr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.45099999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06952", "zmatrix": "Nb\nTe 1 3.3\nN 1 2.2 2 44\nO 1 2.2 2 43 3 167\nO 1 1.9 3 103 4 -104", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O][Te][O].[N].[N].[O].[O].[O].[O]\nN (1b) [O][Nb][N]([Nb][O])([Te])[Te]\nO (1c) [O][Nb]O[Nb][O].[Te].[Te]\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbTeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTeNO2\n_chemical_formula_sum 'Nb1 Te1 N1 O2'\n_cell_volume 74.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.53 0.5 0.5 1.0\n Te Te0 1 0.19 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "NNbO2Te", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.53 0.50 0.50\nTe\n0.19 0.00 0.00\nN\n0.41 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.6460000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06959", "zmatrix": "Sr\nSr 1 4.1\nN 2 2.4 1 54\nO 2 2.4 3 89 1 -45\nF 2 2.4 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sr]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [O][Sr]F.[N].[N].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_Sr2NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2NOF\n_chemical_formula_sum 'Sr2 N1 O1 F1'\n_cell_volume 104.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Sr Sr1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSr2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.00 0.00 0.00\nSr\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.649, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06964", "zmatrix": "Ge\nGe 1 3.0\nN 2 2.0 1 44\nN 2 2.0 1 44 3 170\nO 2 1.8 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N][Ge]([N])([N])[N]\nO (1b) [Ge]O[Ge]\nGe (1b) [N][Ge]([O])([N])[N].[N].[O]\nN (2c) [O][Ge][N]([Ge][O])([Ge])[Ge]", "cif_p1": "data_Ge2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2N2O\n_chemical_formula_sum 'Ge2 N2 O1'\n_cell_volume 59.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.23 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "Ge2N2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGe\n0.23 0.00 0.00\nGe\n0.51 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.956, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06967", "zmatrix": "Al\nB 1 2.9\nO 1 1.9 2 46\nO 1 1.8 3 97 2 -114\nF 1 1.9 2 49 4 70", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Al]F.[O][Al].[B].[B]\nO (1c) [O][Al]O[Al][O].[B].[B]\nO (1d) [Al]O[Al]([O])[O]\nAl (1d) [O][Al](F)(F)([O])([O])[O]", "cif_p1": "data_AlBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBO2F\n_chemical_formula_sum 'Al1 B1 O2 F1'\n_cell_volume 53.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.53 0.5 0.5 1.0\n B B0 1 0.82 0.0 0.0 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n F F2 1 0.53 0.0 0.5 1.0\n", "composition": "AlBFO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.53 0.50 0.50\nB\n0.82 0.00 0.00\nO\n0.60 0.50 0.00\nO\n0.04 0.50 0.50\nF\n0.53 0.00 0.50", "composition_energy": 0.8550000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-06986", "zmatrix": "Ca\nB 1 3.2\nO 2 1.8 1 50\nO 2 1.8 1 50 3 133\nO 2 1.4 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [B][O]\nB (1b) [O][B]([O])([O])[O].[O]\nO (2c) [B]O[B].[Ca][Ca]", "cif_p1": "data_CaBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBO3\n_chemical_formula_sum 'Ca1 B1 O3'\n_cell_volume 44.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.01 0.0 0.0 1.0\n B B1 1 0.57 0.5 0.5 1.0\n O O2 1 0.48 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BCaO3", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nCa\n0.01 0.00 0.00\nB\n0.57 0.50 0.50\nO\n0.48 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.5980000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-06987", "zmatrix": "Fe\nIr 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nFe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Fe]\nO (1c) [Ir]O[Ir]\nIr (1d) [N][Ir]([O])([O])([N])([N])[N]\nN (2e) [Ir][N][Ir]", "cif_p1": "data_FeIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeIrN2O\n_chemical_formula_sum 'Fe1 Ir1 N2 O1'\n_cell_volume 59.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeIrN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07001", "zmatrix": "K\nW 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nK (1a) [N][K].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1c) [W]O[W]\nW (1d) [N][W]([O])([O])([N])([N])[N]\nN (2e) [W][N][W]", "cif_p1": "data_KWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KWN2O\n_chemical_formula_sum 'K1 W1 N2 O1'\n_cell_volume 66.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KN2OW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.30000000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07002", "zmatrix": "K\nZr 1 3.4\nO 2 2.2 1 45\nO 2 2.2 1 45 3 -161\nO 1 2.3 3 65 4 -67", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [O][Zr]([O])([O])[O]\nO (1b) [K]O[K].[O].[O].[O].[O]\nK (1b) [O][K].[O].[O].[O].[O].[O]\nO (2c) [Zr]O[Zr].[O][K].[O][K]", "cif_p1": "data_KZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KZrO3\n_chemical_formula_sum 'K1 Zr1 O3'\n_cell_volume 81.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.25 0.5 0.5 1.0\n Zr Zr0 1 0.59 0.0 0.0 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.77 0.5 0.5 1.0\n", "composition": "KO3Zr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.25 0.50 0.50\nZr\n0.59 0.00 0.00\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.77 0.50 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07007", "zmatrix": "Y\nV 1 3.2\nN 2 2.1 1 45\nN 2 2.1 1 45 3 163\nO 1 2.0 3 109 4 -108", "atoms_params": {}, "local_env": "P4mm\nV (1a) [N][V]([N])([N])[N]\nY (1b) [N][Y]([O])([O])([N])([N])[N]\nO (1b) [Y]O[Y]([N])([N])([N])[N]\nN (2c) [O][Y][N]([Y][O])([V])[V]", "cif_p1": "data_YVN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YVN2O\n_chemical_formula_sum 'Y1 V1 N2 O1'\n_cell_volume 75.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.49 0.5 0.5 1.0\n V V0 1 0.25 0.0 0.0 1.0\n N N2 1 0.32 0.0 0.5 1.0\n N N3 1 0.32 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "N2OVY", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nY\n0.49 0.50 0.50\nV\n0.25 0.00 0.00\nN\n0.32 0.00 0.50\nN\n0.32 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.28600000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07019", "zmatrix": "Ag\nRh 1 3.8\nS 2 2.3 1 42\nO 2 2.2 1 52 3 145\nO 2 2.4 3 69 1 59", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [S][Ag][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Rh]S([Rh][O])([Ag])[Ag]\nO (1c) [Rh]O[Rh].[Ag].[Ag]\nRh (1d) [O][Rh]([S])([S])([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_AgRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgRhSO2\n_chemical_formula_sum 'Ag1 Rh1 S1 O2'\n_cell_volume 79.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.05 0.0 0.0 1.0\n Rh Rh1 1 0.56 0.5 0.5 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgO2RhS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nAg\n0.05 0.00 0.00\nRh\n0.56 0.50 0.50\nS\n0.37 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.483, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07024", "zmatrix": "Sb\nIr 1 3.4\nO 2 2.1 1 46\nO 2 2.1 3 78 1 -59\nF 2 2.1 1 50 4 112", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O][Sb][O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ir].[Sb].[Sb].[Ir]\nO (1c) [O][Ir]O[Ir][O].[Sb].[Sb]\nO (1d) [Ir]O[Ir]([O])[O]\nIr (1d) [O][Ir](F)(F)([O])([O])[O]", "cif_p1": "data_SbIrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbIrO2F\n_chemical_formula_sum 'Sb1 Ir1 O2 F1'\n_cell_volume 73.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.15 0.0 0.0 1.0\n Ir Ir1 1 0.56 0.5 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n F F2 1 0.53 0.0 0.5 1.0\n", "composition": "FIrO2Sb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSb\n0.15 0.00 0.00\nIr\n0.56 0.50 0.50\nO\n0.46 0.50 0.00\nO\n0.06 0.50 0.50\nF\n0.53 0.00 0.50", "composition_energy": 0.6920000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07031", "zmatrix": "Ba\nIn 1 3.8\nN 2 2.2 1 55\nO 2 2.2 1 55 3 120\nO 2 2.2 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1c) [In][N][In]\nIn (1d) [N][In]([O])[N].[O].[O].[O]\nO (2e) [In]O[In]", "cif_p1": "data_BaInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaInNO2\n_chemical_formula_sum 'Ba1 In1 N1 O2'\n_cell_volume 82.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaInNO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.1520000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07033", "zmatrix": "Cr\nAs 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Cr].[Cr]\nO (1c) [Cr]O[Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [O][Cr](F)(F)([O])([O])[O]", "cif_p1": "data_CrAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAsO2F\n_chemical_formula_sum 'Cr1 As1 O2 F1'\n_cell_volume 61.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsCrFO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.494, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07038", "zmatrix": "Ba\nNb 1 3.7\nO 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Nb].[Nb]\nO (1c) [Nb]O[Nb]\nO (1d) [Nb]O[Nb]\nNb (1d) [O][Nb](F)(F)([O])([O])[O]", "cif_p1": "data_BaNbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNbO2F\n_chemical_formula_sum 'Ba1 Nb1 O2 F1'\n_cell_volume 80.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFNbO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nNb\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.593, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07040", "zmatrix": "Tl\nV 1 3.5\nS 2 2.3 1 64\nO 2 2.2 1 54 3 -109\nO 2 1.7 4 94 1 51", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [S][Tl][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][V]S([V][O])([Tl])[Tl]\nO (1c) [V]O[V].[Tl].[Tl]\nO (1d) O=[V]\nV (1d) [O][V]([S])([S])([O])[O]", "cif_p1": "data_TlVSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlVSO2\n_chemical_formula_sum 'Tl1 V1 S1 O2'\n_cell_volume 82.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.97 0.0 0.0 1.0\n V V1 1 0.59 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "O2STlV", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.97 0.00 0.00\nV\n0.59 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 1.09, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07044", "zmatrix": "Mg\nRh 1 3.0\nS 1 3.1 2 74\nO 1 2.1 2 45 3 -114\nO 1 2.0 3 42 4 94", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O][Rh]([S])([S])[O]\nS (1b) [Rh]S12([Rh])([Mg]O2)[Mg]O1\nO (1c) [O][Mg]O[Mg][O].[Rh].[Rh]\nO (1d) [Mg]OS[Mg][S]\nMg (1d) [O][Mg][O].[S]O[S].[O]", "cif_p1": "data_MgRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRhSO2\n_chemical_formula_sum 'Mg1 Rh1 S1 O2'\n_cell_volume 69.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.64 0.5 0.5 1.0\n Rh Rh0 1 0.81 0.0 0.0 1.0\n S S2 1 0.08 0.0 0.5 1.0\n O O3 1 0.69 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "MgO2RhS", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.64 0.50 0.50\nRh\n0.81 0.00 0.00\nS\n0.08 0.00 0.50\nO\n0.69 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.558, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07061", "zmatrix": "Co\nW 1 3.0\nS 1 2.3 2 51\nO 2 2.1 1 45 3 -151\nO 2 1.8 4 90 3 117", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O][Co]([S])([S])[O]\nS (1b) [O][W@]12[Co]3[S@]42[Co]1[W@@]34[O]\nO (1c) [O][W@]12O[W@]([Co]1)([Co]2)[O]\nW (1d) [O][W]([S])([S])([O])([O])[O]\nO (1d) [W]O[W]([S])[S]", "cif_p1": "data_CoWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoWSO2\n_chemical_formula_sum 'Co1 W1 S1 O2'\n_cell_volume 77.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.31 0.0 0.0 1.0\n W W1 1 0.36 0.5 0.5 1.0\n S S2 1 0.11 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.79 0.5 0.5 1.0\n", "composition": "CoO2SW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCo\n0.31 0.00 0.00\nW\n0.36 0.50 0.50\nS\n0.11 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.79 0.50 0.50", "composition_energy": 0.47500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07063", "zmatrix": "Mn\nPt 1 2.9\nN 1 2.0 2 46\nN 1 2.0 2 46 3 -157\nO 2 2.1 3 72 4 -73", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N][Mn]([N])([N])[N]\nPt (1b) [N][Pt]([O])([O])([N])([N])[N]\nO (1b) [Pt]O[Pt]([N])([N])([N])[N]\nN (2c) [O][Pt][N]([Pt][O])([Mn])[Mn]", "cif_p1": "data_MnPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnPtN2O\n_chemical_formula_sum 'Mn1 Pt1 N2 O1'\n_cell_volume 62.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.45 0.0 0.0 1.0\n Pt Pt1 1 0.27 0.5 0.5 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n O O4 1 0.79 0.5 0.5 1.0\n", "composition": "MnN2OPt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.45 0.00 0.00\nPt\n0.27 0.50 0.50\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nO\n0.79 0.50 0.50", "composition_energy": 0.29100000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07065", "zmatrix": "Ag\nPt 1 3.2\nN 2 2.1 1 46\nN 2 2.1 1 46 3 155\nO 2 2.0 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N][Ag]([N])([N])[N].[O].[O].[O].[O]\nPt (1b) [N][Pt]([O])([O])([N])([N])[N]\nO (1b) [Pt]O[Pt]([N])([N])([N])[N]\nN (2c) [O][Pt][N]([Pt][O])([Ag])[Ag]", "cif_p1": "data_AgPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgPtN2O\n_chemical_formula_sum 'Ag1 Pt1 N2 O1'\n_cell_volume 66.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.17 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AgN2OPt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.17 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.314, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07066", "zmatrix": "Cu\nRu 1 3.0\nN 1 1.9 2 46\nN 1 1.9 2 46 3 153\nO 1 1.8 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Cu]O[Cu]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) [O][Cu][N]([Cu][O])([Ru])[Ru]", "cif_p1": "data_CuRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuRuN2O\n_chemical_formula_sum 'Cu1 Ru1 N2 O1'\n_cell_volume 54.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.45 0.5 0.5 1.0\n Ru Ru0 1 0.1 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "CuN2ORu", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCu\n0.45 0.50 0.50\nRu\n0.10 0.00 0.00\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.259, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07067", "zmatrix": "Ta\nIr 1 3.1\nO 2 2.1 1 44\nO 2 2.1 1 44 3 167\nO 2 2.0 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [O][Ta]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Ir]O[Ir]([O])([O])([O])[O]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) [O][Ir]O[Ir][O].[Ta].[Ta]", "cif_p1": "data_TaIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaIrO3\n_chemical_formula_sum 'Ta1 Ir1 O3'\n_cell_volume 65.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.14 0.0 0.0 1.0\n Ir Ir1 1 0.45 0.5 0.5 1.0\n O O2 1 0.34 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "IrO3Ta", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.14 0.00 0.00\nIr\n0.45 0.50 0.50\nO\n0.34 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.334, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07068", "zmatrix": "Sb\nAs 1 3.7\nO 1 2.1 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.1 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Sb].[Sb]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb](F)[O].[O].[O].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_SbAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbAsO2F\n_chemical_formula_sum 'Sb1 As1 O2 F1'\n_cell_volume 79.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFO2Sb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSb\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9280000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07069", "zmatrix": "Tl\nFe 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Fe].[Fe]\nN (1c) [Fe][N][Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe](F)(F)([O])([O])[N]", "cif_p1": "data_TlFeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlFeNOF\n_chemical_formula_sum 'Tl1 Fe1 N1 O1 F1'\n_cell_volume 64.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeNOTl", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTl\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8720000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07070", "zmatrix": "Sr\nTi 1 3.7\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nO 3 2.1 4 45 1 54", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti]([N])([N])[N]\nO (1b) [N][Sr]O[Sr].[N].[N].[N]\nSr (1b) [O][Sr][O]\nN (2c) [Ti][N][Ti].[O].[O]", "cif_p1": "data_SrTiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTiN2O\n_chemical_formula_sum 'Sr1 Ti1 N2 O1'\n_cell_volume 78.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.68 0.5 0.5 1.0\n Ti Ti0 1 0.18 0.0 0.0 1.0\n N N2 1 0.18 0.0 0.5 1.0\n N N3 1 0.18 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "N2OSrTi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.68 0.50 0.50\nTi\n0.18 0.00 0.00\nN\n0.18 0.00 0.50\nN\n0.18 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 0.45, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07076", "zmatrix": "Zr\nSi 1 3.2\nS 2 2.2 1 61\nO 2 2.1 1 47 3 -123\nO 2 1.7 4 85 1 62", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O][Zr]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Si]S([Zr])([Zr])([Zr])([Zr])[Si].[O].[O]\nO (1c) [O][Si@]12O[Si@]([Zr]1)([Zr]2)[O]\nO (1d) [O][Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_ZrSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSiSO2\n_chemical_formula_sum 'Zr1 Si1 S1 O2'\n_cell_volume 69.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.9 0.0 0.0 1.0\n Si Si1 1 0.59 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2SSiZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.90 0.00 0.00\nSi\n0.59 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.5983786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07077", "zmatrix": "Rb\nLi 1 4.0\nN 1 2.3 2 55\nN 1 2.3 3 90 2 -45\nN 1 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nRb (1b) [N][Rb].[N].[N].[N].[N].[N]\nN (1b) [Rb][N][Rb]\nN (2c) [Rb][N][Rb]", "cif_p1": "data_RbLiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbLiN3\n_chemical_formula_sum 'Rb1 Li1 N3'\n_cell_volume 96.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Li Li0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN3Rb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.50 0.50 0.50\nLi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.272, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07085", "zmatrix": "Hg\nSb 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_HgSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgSbNOF\n_chemical_formula_sum 'Hg1 Sb1 N1 O1 F1'\n_cell_volume 81.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNOSb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHg\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.0130000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07089", "zmatrix": "Cr\nSb 1 3.9\nS 1 2.5 2 39\nO 2 2.2 1 57 3 148\nO 2 2.5 3 62 1 66", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [S][Cr][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Cr]S([Sb])([Sb])[Cr].[O].[O]\nO (1c) [O][Sb]O[Sb][O].[Cr].[Cr]\nSb (1d) [O][Sb]([O])[O].[O].[S].[S]\nO (1d) [S][Sb][S].O=[Sb]", "cif_p1": "data_CrSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSbSO2\n_chemical_formula_sum 'Cr1 Sb1 S1 O2'\n_cell_volume 85.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.05 0.0 0.0 1.0\n Sb Sb1 1 0.57 0.5 0.5 1.0\n S S2 1 0.3 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrO2SSb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCr\n0.05 0.00 0.00\nSb\n0.57 0.50 0.50\nS\n0.30 0.00 0.50\nO\n0.59 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8580000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07094", "zmatrix": "Y\nMn 1 3.3\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nMn (1a) [O][Mn]([O])([O])([O])([O])[O]\nY (1b) [O][Y]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Mn]O[Mn]", "cif_p1": "data_YMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMnO3\n_chemical_formula_sum 'Y1 Mn1 O3'\n_cell_volume 57.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnO3Y", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nY\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.265, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07097", "zmatrix": "Mg\nMn 1 2.9\nN 2 1.9 1 53\nO 1 1.9 2 45 3 -163\nO 1 1.9 3 55 4 83", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N][Mn]([O])([O])[N]\nN (1b) [O][Mg][N]([Mg][O])([Mn])[Mn]\nO (1c) [O][Mg]O[Mg][O].[Mn].[Mn]\nO (1d) [N][Mg]O[Mg].[N]\nMg (1d) [O][Mg][O].[N].[N].[O].[O]", "cif_p1": "data_MgMnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMnNO2\n_chemical_formula_sum 'Mg1 Mn1 N1 O2'\n_cell_volume 55.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.58 0.5 0.5 1.0\n Mn Mn0 1 0.28 0.0 0.0 1.0\n N N2 1 0.23 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "MgMnNO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMg\n0.58 0.50 0.50\nMn\n0.28 0.00 0.00\nN\n0.23 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.313, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07102", "zmatrix": "Be\nNi 1 2.7\nN 1 1.8 2 46\nN 1 1.8 2 46 3 154\nO 1 1.6 3 97 4 -97", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N][Ni]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [O][Be][N]([Be][O])([Ni])[Ni]", "cif_p1": "data_BeNiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeNiN2O\n_chemical_formula_sum 'Be1 Ni1 N2 O1'\n_cell_volume 44.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.19 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BeN2NiO", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.50 0.50 0.50\nNi\n0.19 0.00 0.00\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.29800000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07109", "zmatrix": "Sr\nMg 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Sr].[Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [O][Sr][O].[O].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrMgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgO2F\n_chemical_formula_sum 'Sr1 Mg1 O2 F1'\n_cell_volume 99.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgO2Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.516, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07132", "zmatrix": "Al\nAl 1 2.8\nN 2 1.9 1 45\nO 2 1.9 1 45 3 -172\nO 2 1.8 4 95 3 -96", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N][Al]([O])([O])[N]\nN (1b) [O][Al][N]([Al][O])([Al])[Al]\nO (1c) [O][Al]O[Al][O].[Al].[Al]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al]([O])([O])([O])([O])[N]", "cif_p1": "data_Al2NO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Al2NO2\n_chemical_formula_sum 'Al2 N1 O2'\n_cell_volume 55.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.69 0.0 0.0 1.0\n Al Al1 1 0.54 0.5 0.5 1.0\n N N2 1 0.59 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "Al2NO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.69 0.00 0.00\nAl\n0.54 0.50 0.50\nN\n0.59 0.00 0.50\nO\n0.58 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 1.199, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07154", "zmatrix": "Ca\nFe 1 3.7\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nO (1b) [Ca]O[Ca]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [Ca]O[Ca]", "cif_p1": "data_CaFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaFeO3\n_chemical_formula_sum 'Ca1 Fe1 O3'\n_cell_volume 78.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CaFeO3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.431, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07163", "zmatrix": "Hf\nPt 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N][Hf]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nPt (1b) [N][Pt]([N])([N])([N])([N])[N]\nN (3c) [Pt][N][Pt]", "cif_p1": "data_HfPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPtN3\n_chemical_formula_sum 'Hf1 Pt1 N3'\n_cell_volume 59.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN3Pt", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.35900000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07165", "zmatrix": "La\nMg 1 3.8\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nO 1 2.2 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mg]\nO (1b) [La]O[La]\nLa (1b) [N][La]([O])([O])([N])([N])[N]\nN (2c) [La][N][La]", "cif_p1": "data_LaMgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMgN2O\n_chemical_formula_sum 'La1 Mg1 N2 O1'\n_cell_volume 87.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaMgN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.326, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07167", "zmatrix": "Zn\nTe 1 3.3\nN 2 2.2 1 44\nO 2 1.9 3 104 1 108\nF 2 2.2 1 50 4 -67", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N][Zn][N].[F].[F]\nF (1b) [O][Te]F.[O][Te].[Zn].[Zn]\nN (1c) [O][Te][N]([Te][O])([Zn])[Zn]\nTe (1d) [O][Te]F.[N].[N].[O].[F]\nO (1d) [Te]O[Te]", "cif_p1": "data_ZnTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTeNOF\n_chemical_formula_sum 'Zn1 Te1 N1 O1 F1'\n_cell_volume 83.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.21 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.52 0.0 0.5 1.0\n", "composition": "FNOTeZn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nZn\n0.21 0.00 0.00\nTe\n0.50 0.50 0.50\nN\n0.38 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.52 0.00 0.50", "composition_energy": 0.7010000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07172", "zmatrix": "Ga\nSi 1 3.1\nO 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nSi (1a) [O][Si]([O])([O])([O])([O])[O]\nGa (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ga]\nO (3d) [Si]O[Si]", "cif_p1": "data_GaSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSiO3\n_chemical_formula_sum 'Ga1 Si1 O3'\n_cell_volume 46.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaO3Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nGa\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7303786407766992, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07179", "zmatrix": "Zr\nOs 1 3.1\nN 2 2.0 1 47\nO 2 2.1 3 93 1 -116\nF 4 2.1 2 70 1 45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N][Zr](F)(F)[N]\nF (1b) [O][Os]F.[O][Os].[Zr].[Zr]\nN (1c) [Zr][N]([Os])([Os])[Zr]\nOs (1d) [N][Os](F)(F)([O])([O])[N]\nO (1d) [Os]O[Os](F)F", "cif_p1": "data_ZrOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrOsNOF\n_chemical_formula_sum 'Zr1 Os1 N1 O1 F1'\n_cell_volume 65.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.92 0.0 0.0 1.0\n Os Os1 1 0.65 0.5 0.5 1.0\n N N3 1 0.68 0.5 0.0 1.0\n O O4 1 0.12 0.5 0.5 1.0\n F F2 1 0.3 0.0 0.5 1.0\n", "composition": "FNOOsZr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZr\n0.92 0.00 0.00\nOs\n0.65 0.50 0.50\nN\n0.68 0.50 0.00\nO\n0.12 0.50 0.50\nF\n0.30 0.00 0.50", "composition_energy": 0.28500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07185", "zmatrix": "Na\nAg 1 3.7\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ag]\nO (1b) [Na]O[Na]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Na]O[Na]", "cif_p1": "data_NaAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAgO3\n_chemical_formula_sum 'Na1 Ag1 O3'\n_cell_volume 74.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgNaO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.246, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07205", "zmatrix": "Ga\nHg 1 3.5\nN 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nN (1b) [Ga][N][Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[N].[N].[O]", "cif_p1": "data_GaHgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaHgNO2\n_chemical_formula_sum 'Ga1 Hg1 N1 O2'\n_cell_volume 63.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaHgNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9890000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07206", "zmatrix": "Re\nSi 1 3.4\nN 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nO 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Si]\nN (1b) [Re][N][Re]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReSiNO2\n_chemical_formula_sum 'Re1 Si1 N1 O2'\n_cell_volume 59.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2ReSi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.39037864077669904, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07217", "zmatrix": "Sc\nAs 1 3.6\nS 1 2.4 2 41\nO 1 2.3 2 43 3 174\nO 1 1.9 4 108 3 110", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [S][As][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Sc]S([Sc][O])([As])[As]\nO (1c) [O][Sc]O[Sc][O].[As].[As]\nSc (1d) [O][Sc]([S])([S])([O])([O])[O]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAsSO2\n_chemical_formula_sum 'Sc1 As1 S1 O2'\n_cell_volume 87.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.57 0.5 0.5 1.0\n As As0 1 0.17 0.0 0.0 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AsO2SSc", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSc\n0.57 0.50 0.50\nAs\n0.17 0.00 0.00\nS\n0.38 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.7220000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07220", "zmatrix": "Ca\nIr 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 88 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N][Ca][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ir]1[Ca][Ir][Ca]1\nN (1c) [Ir][N][Ir]\nO (1d) [Ir]O[Ir]\nIr (1d) [N][Ir](F)(F)([O])([O])[N]", "cif_p1": "data_CaIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaIrNOF\n_chemical_formula_sum 'Ca1 Ir1 N1 O1 F1'\n_cell_volume 69.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.52 0.5 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFIrNO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.00 0.00 0.00\nIr\n0.52 0.50 0.50\nN\n0.51 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.49, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07223", "zmatrix": "Zr\nRh 1 3.6\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zr]\nF (1b) F[Rh].[Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [O][Rh](F)(F)([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_ZrRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrRhO2F\n_chemical_formula_sum 'Zr1 Rh1 O2 F1'\n_cell_volume 68.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RhZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.292, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07224", "zmatrix": "Tl\nBi 1 4.0\nN 2 2.3 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.3 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Bi].[Bi]\nN (1c) [Bi][N][Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [N][Bi]([O])[N].[O].[F].[F]", "cif_p1": "data_TlBiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBiNOF\n_chemical_formula_sum 'Tl1 Bi1 N1 O1 F1'\n_cell_volume 97.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFNOTl", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nTl\n0.00 0.00 0.00\nBi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.377, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07229", "zmatrix": "Be\nPd 1 2.9\nN 1 1.8 2 47\nO 1 1.8 2 48 3 -146\nO 1 1.7 4 96 3 -97", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N][Pd]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Be][N]([Be][O])([Pd])[Pd]\nO (1c) [Be]O[Be].[Pd].[Pd]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be][O].[N].[N].[O].[O]", "cif_p1": "data_BePdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 3.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePdNO2\n_chemical_formula_sum 'Be1 Pd1 N1 O2'\n_cell_volume 47.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.49 0.5 0.5 1.0\n Pd Pd0 1 0.85 0.0 0.0 1.0\n N N2 1 0.56 0.0 0.5 1.0\n O O3 1 0.54 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "BeNO2Pd", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.49 0.50 0.50\nPd\n0.85 0.00 0.00\nN\n0.56 0.00 0.50\nO\n0.54 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.322, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07239", "zmatrix": "Ta\nCu 1 3.3\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nF 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) F[Cu].[Cu]\nN (1c) [Cu][N][Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [N][Cu](F)(F)([O])([O])[N]", "cif_p1": "data_TaCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCuNOF\n_chemical_formula_sum 'Ta1 Cu1 N1 O1 F1'\n_cell_volume 56.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFNOTa", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nTa\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.265, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07245", "zmatrix": "Bi\nPt 1 3.3\nN 2 2.2 1 44\nO 2 2.2 1 44 3 169\nO 1 2.0 4 108 3 109", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N][Pt]([O])([O])[N]\nN (1b) [O][Bi][N]([Bi][O])([Pt])[Pt]\nO (1c) [Pt]O[Pt].[O][Bi].[O][Bi]\nO (1d) [Bi]O[Bi]([O])[O].[N].[N]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_BiPtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiPtNO2\n_chemical_formula_sum 'Bi1 Pt1 N1 O2'\n_cell_volume 78.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.23 0.0 0.0 1.0\n N N2 1 0.32 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "BiNO2Pt", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBi\n0.50 0.50 0.50\nPt\n0.23 0.00 0.00\nN\n0.32 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.7870000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07259", "zmatrix": "Sc\nCr 1 3.2\nO 1 2.1 2 43\nO 1 1.9 3 104 2 -108\nF 1 2.1 2 45 3 169", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr](F)(F)[O]\nF (1b) [O][Sc]([Cr])[Cr].[O][Sc]F\nO (1c) [O][Sc]O[Sc][O].[Cr].[Cr]\nSc (1d) [O][Sc](F)(F)([O])([O])[O]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScCrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCrO2F\n_chemical_formula_sum 'Sc1 Cr1 O2 F1'\n_cell_volume 71.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.49 0.5 0.5 1.0\n Cr Cr0 1 0.79 0.0 0.0 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n F F2 1 0.59 0.0 0.5 1.0\n", "composition": "CrFO2Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.49 0.50 0.50\nCr\n0.79 0.00 0.00\nO\n0.62 0.50 0.00\nO\n0.03 0.50 0.50\nF\n0.59 0.00 0.50", "composition_energy": 0.20400000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07281", "zmatrix": "La\nZn 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La](F)(F)(F)(F)([O])([O])([O])([O])([N])([N])[N]\nF (1b) F[Zn].[Zn]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn](F)(F)([O])([O])[N]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_LaZnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaZnNOF\n_chemical_formula_sum 'La1 Zn1 N1 O1 F1'\n_cell_volume 67.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaNOZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.32, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07282", "zmatrix": "Hf\nRu 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ru]\nO (1b) [Hf]O[Hf]\nHf (1b) [O][Hf]([O])([O])([O])([O])[O]\nO (2c) [Hf]O[Hf]", "cif_p1": "data_HfRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRuO3\n_chemical_formula_sum 'Hf1 Ru1 O3'\n_cell_volume 69.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfO3Ru", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.308, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07287", "zmatrix": "K\nOs 1 3.7\nS 2 2.2 1 59\nO 2 2.2 3 89 1 51\nO 2 1.9 4 95 1 45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [S][K].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [O][Os]S([Os][O])([K])[K]\nO (1c) [K][Os]O[Os]([K])([K])[K]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_KOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KOsSO2\n_chemical_formula_sum 'K1 Os1 S1 O2'\n_cell_volume 82.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 1.0 0.0 0.0 1.0\n Os Os1 1 0.54 0.5 0.5 1.0\n S S2 1 0.48 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "KO2OsS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n1.00 0.00 0.00\nOs\n0.54 0.50 0.50\nS\n0.48 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.466, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07294", "zmatrix": "V\nGe 1 3.4\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[V]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)([O])[N].[O].[F]", "cif_p1": "data_VGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VGeNOF\n_chemical_formula_sum 'V1 Ge1 N1 O1 F1'\n_cell_volume 57.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeNOV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5740000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07302", "zmatrix": "Ta\nTe 1 4.1\nS 1 2.4 2 41\nO 1 2.2 3 88 2 -29\nO 1 2.6 3 66 2 56", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [S][Te][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ta]S([Ta][O])([Te])[Te]\nO (1c) [Ta]O[Ta].[Te].[Te]\nTa (1d) [O][Ta]([S])([S])([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaTeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaTeSO2\n_chemical_formula_sum 'Ta1 Te1 S1 O2'\n_cell_volume 85.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.59 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.54 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2STaTe", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTa\n0.59 0.50 0.50\nTe\n0.00 0.00 0.00\nS\n0.37 0.00 0.50\nO\n0.54 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8730000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07320", "zmatrix": "Ta\nCr 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Ta].[Ta]\nN (1c) [Ta][N][Ta]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaCrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCrNOF\n_chemical_formula_sum 'Ta1 Cr1 N1 O1 F1'\n_cell_volume 69.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNOTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07323", "zmatrix": "Al\nB 1 2.9\nS 2 2.1 1 66\nO 2 1.9 1 48 3 -114\nO 2 1.4 4 88 1 61", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O][Al]([S])([S])[O].[O].[O].[O].[O].[S].[S]\nS (1b) [B]S([Al])([Al])[B].[O].[O].[Al].[Al]\nO (1c) [O][B]O[B][O].[Al].[Al]\nO (1d) [B]=O\nB (1d) [O][B](=O)[O]", "cif_p1": "data_AlBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBSO2\n_chemical_formula_sum 'Al1 B1 S1 O2'\n_cell_volume 53.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.91 0.0 0.0 1.0\n B B1 1 0.62 0.5 0.5 1.0\n S S2 1 0.36 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AlBO2S", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.91 0.00 0.00\nB\n0.62 0.50 0.50\nS\n0.36 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 1.0790000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07324", "zmatrix": "Ba\nNb 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nNb (1a) [O][Nb]([O])([O])([O])([O])[O]\nBa (1b) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Nb]O[Nb]", "cif_p1": "data_BaNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNbO3\n_chemical_formula_sum 'Ba1 Nb1 O3'\n_cell_volume 73.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaNbO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nNb\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.603, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07328", "zmatrix": "La\nAl 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [N][Al]([N])([N])([N])([N])[N]\nLa (1b) [N][La]([N])([N])([N])([N])([N])([N])([N])([N])([N])([N])[N]\nN (3d) [Al][N][Al]", "cif_p1": "data_LaAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaAlN3\n_chemical_formula_sum 'La1 Al1 N3'\n_cell_volume 60.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlLaN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLa\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7289999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07344", "zmatrix": "As\nRu 1 3.3\nN 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ru]\nN (1b) [As][N][As]\nO (1c) [As]O[As]\nO (1d) [As]O[As]\nAs (1d) [O][As]([O])[O].[N].[N].[O]", "cif_p1": "data_AsRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsRuNO2\n_chemical_formula_sum 'As1 Ru1 N1 O2'\n_cell_volume 54.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsNO2Ru", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAs\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.554, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07345", "zmatrix": "Re\nB 1 3.4\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nB (1a) [B].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_ReBN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReBN3\n_chemical_formula_sum 'Re1 B1 N3'\n_cell_volume 58.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BN3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.453, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07347", "zmatrix": "Be\nHg 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_BeHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeHgNOF\n_chemical_formula_sum 'Be1 Hg1 N1 O1 F1'\n_cell_volume 80.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFHgNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBe\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.649, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07363", "zmatrix": "Zr\nCd 1 3.3\nN 1 2.2 2 44\nN 1 2.2 2 44 3 166\nO 1 2.0 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N][Cd]([N])([N])[N]\nZr (1b) [N][Zr]([O])([O])([N])([N])[N]\nO (1b) [Zr]O[Zr]\nN (2c) [O][Zr][N]([Zr][O])([Cd])[Cd]", "cif_p1": "data_ZrCdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCdN2O\n_chemical_formula_sum 'Zr1 Cd1 N2 O1'\n_cell_volume 80.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.45 0.5 0.5 1.0\n Cd Cd0 1 0.17 0.0 0.0 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "CdN2OZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZr\n0.45 0.50 0.50\nCd\n0.17 0.00 0.00\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.49500000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07369", "zmatrix": "Na\nMn 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 45\nO 1 2.0 3 45 4 -55", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N][Mn]([N])([N])[N]\nO (1b) [Na]O[Na].[N].[N].[N].[N]\nNa (1b) [O][Na].[O]\nN (2c) [Mn][N][Mn].[O].[O]", "cif_p1": "data_NaMnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMnN2O\n_chemical_formula_sum 'Na1 Mn1 N2 O1'\n_cell_volume 59.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.19 0.5 0.5 1.0\n Mn Mn0 1 0.69 0.0 0.0 1.0\n N N2 1 0.69 0.0 0.5 1.0\n N N3 1 0.69 0.5 0.0 1.0\n O O4 1 0.69 0.5 0.5 1.0\n", "composition": "MnN2NaO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.19 0.50 0.50\nMn\n0.69 0.00 0.00\nN\n0.69 0.00 0.50\nN\n0.69 0.50 0.00\nO\n0.69 0.50 0.50", "composition_energy": 0.241, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07370", "zmatrix": "Cd\nGa 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cd]\nN (1c) [Ga][N][Ga]\nGa (1d) [O][Ga]([O])[O].[N].[N].[O]\nO (2e) [Ga]O[Ga]", "cif_p1": "data_CdGaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGaNO2\n_chemical_formula_sum 'Cd1 Ga1 N1 O2'\n_cell_volume 60.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdGaNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCd\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8320000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07387", "zmatrix": "Ge\nPb 1 3.4\nO 1 1.9 2 54\nO 1 1.9 2 54 3 123\nO 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nO (1b) [Ge]O[Ge]\nGe (1b) [O][Ge]([O])([O])[O].[O].[O]\nO (2c) [Ge]O[Ge].[Pb].[Pb]", "cif_p1": "data_GePbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePbO3\n_chemical_formula_sum 'Ge1 Pb1 O3'\n_cell_volume 59.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.02 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeO3Pb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGe\n0.51 0.50 0.50\nPb\n0.02 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.2220000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07405", "zmatrix": "Zr\nNb 1 3.2\nN 2 2.1 1 44\nN 2 2.1 1 44 3 167\nN 2 1.9 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])[N].[N].[N].[N].[N]\nNb (1b) [N][Nb]([N])([N])([N])([N])[N]\nN (1b) [Nb][N][Nb]\nN (2c) [N][Nb][N]([Nb][N])([Zr])[Zr]", "cif_p1": "data_ZrNbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNbN3\n_chemical_formula_sum 'Zr1 Nb1 N3'\n_cell_volume 68.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.18 0.0 0.0 1.0\n Nb Nb1 1 0.54 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "N3NbZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.18 0.00 0.00\nNb\n0.54 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.335, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07408", "zmatrix": "Ca\nCo 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nCo (1a) [O][Co]([O])([O])([O])([O])[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Co]O[Co]", "cif_p1": "data_CaCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCoO3\n_chemical_formula_sum 'Ca1 Co1 O3'\n_cell_volume 53.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaCoO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCa\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.432, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07411", "zmatrix": "Ca\nPt 1 3.4\nN 2 2.1 1 57\nN 2 2.1 1 57 3 113\nO 3 2.1 4 45 1 58", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N]\nO (1b) [N][Ca]O[Ca].[N].[N].[N]\nCa (1b) [O][Ca][O].[N].[N].[N].[N]\nN (2c) [O][Ca][N]([Ca][O])([Pt])[Pt]", "cif_p1": "data_CaPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPtN2O\n_chemical_formula_sum 'Ca1 Pt1 N2 O1'\n_cell_volume 70.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.68 0.5 0.5 1.0\n Pt Pt0 1 0.26 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n N N3 1 0.2 0.5 0.0 1.0\n O O4 1 0.17 0.5 0.5 1.0\n", "composition": "CaN2OPt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.68 0.50 0.50\nPt\n0.26 0.00 0.00\nN\n0.20 0.00 0.50\nN\n0.20 0.50 0.00\nO\n0.17 0.50 0.50", "composition_energy": 0.516, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07416", "zmatrix": "Rb\nW 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nW (1b) [O][W]([O])([O])([O])([O])[O]\nO (1b) [W]O[W]\nO (2c) [W]O[W]", "cif_p1": "data_RbWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbWO3\n_chemical_formula_sum 'Rb1 W1 O3'\n_cell_volume 67.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RbW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28700000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07417", "zmatrix": "Ga\nRh 1 3.1\nN 1 2.0 2 45\nO 1 2.0 2 44 3 163\nO 1 2.0 4 78 3 -79", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N][Rh]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ga][N]([Ga][O])([Rh])[Rh]\nO (1c) [O][Ga]O[Ga][O].[Rh].[Rh]\nGa (1d) [N][Ga]([O])[N].[O].[O].[O]\nO (1d) [N][Ga]([O])[N].[O][Ga].[O]", "cif_p1": "data_GaRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaRhNO2\n_chemical_formula_sum 'Ga1 Rh1 N1 O2'\n_cell_volume 60.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.54 0.5 0.5 1.0\n Rh Rh0 1 0.21 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "GaNO2Rh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.54 0.50 0.50\nRh\n0.21 0.00 0.00\nN\n0.44 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.657, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07419", "zmatrix": "Tl\nZn 1 3.8\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nN 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nZn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Zn]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_TlZnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlZnN3\n_chemical_formula_sum 'Tl1 Zn1 N3'\n_cell_volume 82.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3TlZn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.50 0.50 0.50\nZn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.011, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07436", "zmatrix": "Ta\nRe 1 3.0\nO 2 2.0 1 45\nO 2 2.1 3 98 1 -110\nF 4 2.2 2 68 1 45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta](F)(F)[O]\nF (1b) [O][Re]F.[O][Re].[Ta].[Ta]\nO (1c) [O][Re@]12O[Re@]([Ta]1)([Ta]2)[O]\nRe (1d) [O][Re](F)(F)([O])([O])[O]\nO (1d) [O][Re](O[Re](F)F)[O]", "cif_p1": "data_TaReO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaReO2F\n_chemical_formula_sum 'Ta1 Re1 O2 F1'\n_cell_volume 64.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.86 0.0 0.0 1.0\n Re Re1 1 0.61 0.5 0.5 1.0\n O O3 1 0.67 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n F F2 1 0.27 0.0 0.5 1.0\n", "composition": "FO2ReTa", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.86 0.00 0.00\nRe\n0.61 0.50 0.50\nO\n0.67 0.50 0.00\nO\n0.07 0.50 0.50\nF\n0.27 0.00 0.50", "composition_energy": 0.317, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07444", "zmatrix": "Ti\nSi 1 3.2\nN 1 2.1 2 44\nO 1 1.7 3 105 2 116\nF 1 2.0 2 46 3 -157", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N][Si][N].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Ti]F.[O][Ti].[Si].[Si]\nN (1c) [O][Ti][N]([Ti][O])([Si])[Si]\nTi (1d) [N][Ti](F)(F)([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSiNOF\n_chemical_formula_sum 'Ti1 Si1 N1 O1 F1'\n_cell_volume 63.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.53 0.5 0.5 1.0\n Si Si0 1 0.15 0.0 0.0 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.44 0.0 0.5 1.0\n", "composition": "FNOSiTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.53 0.50 0.50\nSi\n0.15 0.00 0.00\nN\n0.40 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.44 0.00 0.50", "composition_energy": 0.33137864077669904, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07451", "zmatrix": "Pd\nW 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[W].[W]\nO (1c) [W]O[W]\nW (1d) [O][W](F)(F)([O])([O])[O]\nO (1d) [W]O[W]", "cif_p1": "data_PdWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdWO2F\n_chemical_formula_sum 'Pd1 W1 O2 F1'\n_cell_volume 67.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PdW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nPd\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.285, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07455", "zmatrix": "Be\nNb 1 2.9\nN 1 1.8 2 49\nN 1 1.8 2 49 3 140\nO 1 1.6 3 96 4 -96", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [Be][N]([Nb])([Nb])[Be]", "cif_p1": "data_BeNbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeNbN2O\n_chemical_formula_sum 'Be1 Nb1 N2 O1'\n_cell_volume 44.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n Nb Nb0 1 0.11 0.0 0.0 1.0\n N N2 1 0.46 0.0 0.5 1.0\n N N3 1 0.46 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BeN2NbO", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.51 0.50 0.50\nNb\n0.11 0.00 0.00\nN\n0.46 0.00 0.50\nN\n0.46 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.342, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07456", "zmatrix": "Tl\nPd 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[Tl].[Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [O][Tl]([O])[O].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPdO2F\n_chemical_formula_sum 'Tl1 Pd1 O2 F1'\n_cell_volume 82.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PdTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8980000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07459", "zmatrix": "In\nPt 1 3.7\nO 1 2.1 2 55\nO 1 2.1 2 55 3 120\nF 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[In].[In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [O][In](F)F.[O].[O].[O]", "cif_p1": "data_InPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPtO2F\n_chemical_formula_sum 'In1 Pt1 O2 F1'\n_cell_volume 77.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInO2Pt", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.849, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07466", "zmatrix": "Cs\nCr 1 4.3\nN 1 2.5 2 55\nO 1 2.5 3 90 2 -45\nF 1 2.5 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Cs].[Cs]\nN (1c) [Cs][N][Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[F].[F]", "cif_p1": "data_CsCrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCrNOF\n_chemical_formula_sum 'Cs1 Cr1 N1 O1 F1'\n_cell_volume 122.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrCsFNO", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nCs\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.239, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07471", "zmatrix": "V\nAs 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[V].[V]\nN (1c) [V][N][V]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAsNOF\n_chemical_formula_sum 'V1 As1 N1 O1 F1'\n_cell_volume 63.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFNOV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.504, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07480", "zmatrix": "Na\nCr 1 3.4\nO 2 1.9 1 54\nO 2 2.0 1 54 3 119\nF 2 1.9 1 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Cr].[Cr]\nO (1c) [Cr]O[Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [O][Cr](F)(F)([O])([O])[O]", "cif_p1": "data_NaCrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCrO2F\n_chemical_formula_sum 'Na1 Cr1 O2 F1'\n_cell_volume 57.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNaO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.00 0.00 0.00\nCr\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21499999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07485", "zmatrix": "K\nBi 1 3.7\nO 2 2.4 1 45\nO 1 2.4 3 60 2 -79\nF 1 2.5 2 41 4 91", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O][Bi](F)[O].[F]\nF (1b) [O][K].[O][K].[F].[Bi].[Bi]\nO (1c) [Bi]O[Bi].[O][K].[O][K]\nO (1d) [K]O[K].[O].[O].[F].[F]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBiO2F\n_chemical_formula_sum 'K1 Bi1 O2 F1'\n_cell_volume 99.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.57 0.5 0.5 1.0\n Bi Bi0 1 0.18 0.0 0.0 1.0\n O O3 1 0.29 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n F F2 1 0.38 0.0 0.5 1.0\n", "composition": "BiFKO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.57 0.50 0.50\nBi\n0.18 0.00 0.00\nO\n0.29 0.50 0.00\nO\n0.06 0.50 0.50\nF\n0.38 0.00 0.50", "composition_energy": 0.7230000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07492", "zmatrix": "Re\nPt 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Pt].[Pt]\nN (1c) [Pt][N][Pt]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_RePtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RePtNOF\n_chemical_formula_sum 'Re1 Pt1 N1 O1 F1'\n_cell_volume 70.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPtRe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRe\n0.00 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.325, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07494", "zmatrix": "Hf\nSb 1 3.8\nS 1 2.4 2 42\nO 1 2.4 2 45 3 163\nO 1 1.9 4 104 3 110", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [S][Sb][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Hf]S([Hf][O])([Sb])[Sb]\nO (1c) [O][Hf]O[Hf][O].[Sb].[Sb]\nO (1d) [Hf]O[Hf]\nHf (1d) [O][Hf]([S])([S])([O])([O])[O]", "cif_p1": "data_HfSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSbSO2\n_chemical_formula_sum 'Hf1 Sb1 S1 O2'\n_cell_volume 94.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.57 0.5 0.5 1.0\n Sb Sb0 1 0.13 0.0 0.0 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "HfO2SSb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nHf\n0.57 0.50 0.50\nSb\n0.13 0.00 0.00\nS\n0.38 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.915, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07506", "zmatrix": "Sb\nPt 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sb]\nPt (1b) [N][Pt]([N])([N])([N])([N])[N]\nN (3c) [Pt][N][Pt]", "cif_p1": "data_SbPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPtN3\n_chemical_formula_sum 'Sb1 Pt1 N3'\n_cell_volume 64.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3PtSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.736, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07508", "zmatrix": "B\nB 1 2.4\nN 1 1.7 2 45\nN 1 1.7 2 45 3 -167\nN 2 1.8 3 76 4 -77", "atoms_params": {}, "local_env": "P4mm\nB (1a) [N][B]([N])([N])[N]\nN (1b) [B][N][B]\nB (1b) [N][B]([N])([N])[N].[N].[N]\nN (2c) [N][B][N]([B][N])([B])[B]", "cif_p1": "data_B2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33\n_cell_length_b 3.33\n_cell_length_c 3.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2N3\n_chemical_formula_sum 'B2 N3'\n_cell_volume 36.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.27 0.0 0.0 1.0\n B B1 1 0.1 0.5 0.5 1.0\n N N2 1 0.23 0.0 0.5 1.0\n N N3 1 0.23 0.5 0.0 1.0\n N N4 1 0.65 0.5 0.5 1.0\n", "composition": "B2N3", "crystal_llm_rep": "3.3 3.3 3.3\n90 90 90\nB\n0.27 0.00 0.00\nB\n0.10 0.50 0.50\nN\n0.23 0.00 0.50\nN\n0.23 0.50 0.00\nN\n0.65 0.50 0.50", "composition_energy": 0.567, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07509", "zmatrix": "Nb\nPt 1 3.1\nN 1 2.1 2 44\nO 1 2.1 2 44 3 179\nO 1 1.8 3 102 4 -102", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N][Pt]([O])([O])[N]\nN (1b) [O][Nb][N]([Nb][O])([Pt])[Pt]\nO (1c) [O][Nb]O[Nb][O].[Pt].[Pt]\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbPtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbPtNO2\n_chemical_formula_sum 'Nb1 Pt1 N1 O2'\n_cell_volume 71.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.41 0.5 0.5 1.0\n Pt Pt0 1 0.19 0.0 0.0 1.0\n N N2 1 0.3 0.0 0.5 1.0\n O O3 1 0.3 0.5 0.0 1.0\n O O4 1 0.85 0.5 0.5 1.0\n", "composition": "NNbO2Pt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.41 0.50 0.50\nPt\n0.19 0.00 0.00\nN\n0.30 0.00 0.50\nO\n0.30 0.50 0.00\nO\n0.85 0.50 0.50", "composition_energy": 0.328, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07520", "zmatrix": "Hf\nAg 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N][Hf]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nAg (1b) [N][Ag]([N])([N])([N])([N])[N]\nN (3c) [Ag][N][Ag]", "cif_p1": "data_HfAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAgN3\n_chemical_formula_sum 'Hf1 Ag1 N3'\n_cell_volume 61.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AgHfN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.315, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07532", "zmatrix": "Zr\nRh 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N][Zr]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_ZrRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrRhNOF\n_chemical_formula_sum 'Zr1 Rh1 N1 O1 F1'\n_cell_volume 64.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORhZr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZr\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.301, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07534", "zmatrix": "Ba\nGe 1 3.7\nO 2 2.1 1 52\nO 2 1.9 3 95 1 134\nF 2 2.1 4 94 1 45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ge]1[Ba][Ge][Ba]1\nO (1c) O1[Ge]2[Ba][Ge]1[Ba]2\nGe (1d) [O][Ge](F)(F)[O].[O].[O]\nO (1d) [O][Ge].[Ge]", "cif_p1": "data_BaGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGeO2F\n_chemical_formula_sum 'Ba1 Ge1 O2 F1'\n_cell_volume 77.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.01 0.0 0.0 1.0\n Ge Ge1 1 0.53 0.5 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFGeO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.01 0.00 0.00\nGe\n0.53 0.50 0.50\nO\n0.49 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.913, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07537", "zmatrix": "Zn\nSi 1 2.9\nN 2 1.8 1 47\nO 2 1.8 1 48 3 146\nO 2 1.7 4 94 3 97", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N][Zn]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Si][N]([Si][O])([Zn])[Zn]\nO (1c) [Si]O[Si].[Zn].[Zn]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_ZnSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 3.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSiNO2\n_chemical_formula_sum 'Zn1 Si1 N1 O2'\n_cell_volume 49.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.12 0.0 0.0 1.0\n Si Si1 1 0.46 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "NO2SiZn", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nZn\n0.12 0.00 0.00\nSi\n0.46 0.50 0.50\nN\n0.40 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.44837864077669903, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07541", "zmatrix": "Hf\nRh 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N][Hf]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (3c) [Rh][N][Rh]", "cif_p1": "data_HfRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRhN3\n_chemical_formula_sum 'Hf1 Rh1 N3'\n_cell_volume 58.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN3Rh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.332, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07548", "zmatrix": "Si\nB 1 2.6\nN 2 1.8 1 44\nO 1 1.8 2 45 3 -179\nO 1 1.7 4 97 3 -99", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [N][B]([O])([O])[N]\nN (1b) [O][Si][N]([Si][O])([B])[B]\nO (1c) [O][Si]O[Si][O].[B].[B]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_SiBNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiBNO2\n_chemical_formula_sum 'Si1 B1 N1 O2'\n_cell_volume 44.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.54 0.5 0.5 1.0\n B B0 1 0.69 0.0 0.0 1.0\n N N2 1 0.62 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "BNO2Si", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nSi\n0.54 0.50 0.50\nB\n0.69 0.00 0.00\nN\n0.62 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.504378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07549", "zmatrix": "Ca\nIr 1 3.4\nO 2 2.1 1 46\nO 2 2.1 3 80 1 -58\nF 2 2.1 1 50 4 113", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ir]1[Ca][Ir][Ca]1\nO (1c) [O][Ir@]12O[Ir@]([Ca]1)([Ca]2)[O]\nO (1d) [Ir]O[Ir]([O])[O]\nIr (1d) [O][Ir](F)(F)([O])([O])[O]", "cif_p1": "data_CaIrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaIrO2F\n_chemical_formula_sum 'Ca1 Ir1 O2 F1'\n_cell_volume 72.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1 0.0 0.0 1.0\n Ir Ir1 1 0.52 0.5 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "CaFIrO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.10 0.00 0.00\nIr\n0.52 0.50 0.50\nO\n0.43 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.481, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07553", "zmatrix": "Ta\nTi 1 3.0\nN 2 2.0 1 44\nO 2 2.0 1 44 3 170\nO 2 1.8 4 103 3 103", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ti][N]([Ti][O])([Ta])[Ta]\nO (1c) [O][Ti]O[Ti][O].[Ta].[Ta]\nTi (1d) [N][Ti]([O])([O])([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TaTiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaTiNO2\n_chemical_formula_sum 'Ta1 Ti1 N1 O2'\n_cell_volume 61.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.12 0.0 0.0 1.0\n Ti Ti1 1 0.43 0.5 0.5 1.0\n N N2 1 0.31 0.0 0.5 1.0\n O O3 1 0.31 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n", "composition": "NO2TaTi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTa\n0.12 0.00 0.00\nTi\n0.43 0.50 0.50\nN\n0.31 0.00 0.50\nO\n0.31 0.50 0.00\nO\n0.89 0.50 0.50", "composition_energy": 0.28700000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07555", "zmatrix": "Li\nHg 1 3.3\nN 2 2.2 1 44\nN 2 2.2 1 44 3 170\nO 2 2.1 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li][N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Hg]O[Hg]([N])([N])([N])[N]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [O][Hg][N]([Hg][O])([Li])[Li]", "cif_p1": "data_LiHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHgN2O\n_chemical_formula_sum 'Li1 Hg1 N2 O1'\n_cell_volume 78.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.2 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "HgLiN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLi\n0.20 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.6080000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07556", "zmatrix": "V\nPb 1 3.4\nO 1 2.2 2 44\nO 2 2.3 3 69 1 -80\nF 1 2.2 2 46 4 -77", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O][V](F)(F)[O]\nF (1b) F[V]1[Pb]([O])[V][Pb]1[O]\nO (1c) [V]O[V].[O][Pb].[O][Pb]\nPb (1d) [O][Pb]([O])([O])[O].[F].[F]\nO (1d) [Pb]O[Pb](F)([O])[O].[F]", "cif_p1": "data_VPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPbO2F\n_chemical_formula_sum 'V1 Pb1 O2 F1'\n_cell_volume 85.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.28 0.0 0.0 1.0\n Pb Pb1 1 0.56 0.5 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n F F2 1 0.33 0.0 0.5 1.0\n", "composition": "FO2PbV", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nV\n0.28 0.00 0.00\nPb\n0.56 0.50 0.50\nO\n0.37 0.50 0.00\nO\n0.04 0.50 0.50\nF\n0.33 0.00 0.50", "composition_energy": 0.8490000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07559", "zmatrix": "Ca\nGe 1 3.8\nN 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nN (1b) [Ca][N][Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[N].[N].[O].[O]", "cif_p1": "data_CaGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGeNO2\n_chemical_formula_sum 'Ca1 Ge1 N1 O2'\n_cell_volume 81.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaGeNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.806, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07565", "zmatrix": "V\nPd 1 3.0\nN 2 2.1 1 43\nN 2 2.1 1 43 3 179\nO 2 2.1 4 75 3 -75", "atoms_params": {}, "local_env": "P4mm\nV (1a) [N][V]([N])([N])[N]\nPd (1b) [N][Pd]([O])([O])([N])([N])[N]\nO (1b) [Pd]O[Pd]([N])([N])([N])[N]\nN (2c) [O][Pd][N]([Pd][O])([V])[V]", "cif_p1": "data_VPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPdN2O\n_chemical_formula_sum 'V1 Pd1 N2 O1'\n_cell_volume 63.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.28 0.0 0.0 1.0\n Pd Pd1 1 0.55 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "N2OPdV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.28 0.00 0.00\nPd\n0.55 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.262, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07567", "zmatrix": "Ba\nPb 1 4.0\nO 2 2.3 1 55\nO 2 2.3 3 90 1 -45\nF 2 2.3 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ba]\nF (1b) F[Pb].[Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [O][Pb](F)([O])[O].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_BaPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPbO2F\n_chemical_formula_sum 'Ba1 Pb1 O2 F1'\n_cell_volume 99.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFO2Pb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.1970000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07569", "zmatrix": "Sr\nB 1 4.1\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Sr].[Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [O][Sr]F.[O].[O].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBO2F\n_chemical_formula_sum 'Sr1 B1 O2 F1'\n_cell_volume 101.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BFO2Sr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.51 0.50 0.50\nB\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.585, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07574", "zmatrix": "Bi\nRh 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_BiRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiRhNOF\n_chemical_formula_sum 'Bi1 Rh1 N1 O1 F1'\n_cell_volume 70.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFNORh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBi\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7500000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07580", "zmatrix": "Co\nSb 1 3.5\nS 1 2.1 2 47\nO 1 2.2 2 43 3 153\nO 1 1.8 3 101 4 -107", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O][Sb]([S])[O].[O].[O].[O].[O].[S]\nS (1b) [O][Co]S([Co][O])([Sb])[Sb]\nO (1c) [O][Co]O[Co][O].[Sb].[Sb]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co]([S])([S])([O])([O])[O]", "cif_p1": "data_CoSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSbSO2\n_chemical_formula_sum 'Co1 Sb1 S1 O2'\n_cell_volume 73.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.55 0.5 0.5 1.0\n Sb Sb0 1 0.1 0.0 0.0 1.0\n S S2 1 0.45 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CoO2SSb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCo\n0.55 0.50 0.50\nSb\n0.10 0.00 0.00\nS\n0.45 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.8570000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07581", "zmatrix": "Hg\nMo 1 3.3\nO 2 2.1 1 48\nO 2 2.1 1 48 3 -144\nO 1 2.3 3 60 4 -63", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [O][Mo]([O])([O])[O]\nO (1b) [Hg]O[Hg].[O].[O].[O].[O]\nHg (1b) [O][Hg][O].[O].[O].[O].[O]\nO (2c) [Mo]O[Mo].[O][Hg].[O][Hg]", "cif_p1": "data_HgMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgMoO3\n_chemical_formula_sum 'Hg1 Mo1 O3'\n_cell_volume 78.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.26 0.5 0.5 1.0\n Mo Mo0 1 0.58 0.0 0.0 1.0\n O O2 1 0.55 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 0.79 0.5 0.5 1.0\n", "composition": "HgMoO3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHg\n0.26 0.50 0.50\nMo\n0.58 0.00 0.00\nO\n0.55 0.00 0.50\nO\n0.55 0.50 0.00\nO\n0.79 0.50 0.50", "composition_energy": 0.621, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07590", "zmatrix": "K\nMg 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 90 1 -45\nO 2 2.1 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N][K].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Mg][N][Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[N].[N].[O].[O]", "cif_p1": "data_KMgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMgNO2\n_chemical_formula_sum 'K1 Mg1 N1 O2'\n_cell_volume 74.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KMgNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.335, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07602", "zmatrix": "Ti\nAu 1 3.3\nO 1 2.0 2 58\nO 1 1.8 3 96 2 44\nF 1 2.0 3 89 4 -97", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) [O][Ti]F.[O][Ti].[Au].[Au]\nO (1c) [Ti]O[Ti].[Au].[Au]\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAuO2F\n_chemical_formula_sum 'Ti1 Au1 O2 F1'\n_cell_volume 62.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.54 0.5 0.5 1.0\n Au Au0 1 1.0 0.0 0.0 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "AuFO2Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.54 0.50 0.50\nAu\n1.00 0.00 0.00\nO\n0.49 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.22599999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07604", "zmatrix": "Zn\nIn 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[In]\nZn (1b) [N][Zn]([O])([O])([N])([N])[N]\nO (1b) [Zn]O[Zn]\nN (2c) [Zn][N][Zn]", "cif_p1": "data_ZnInN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnInN2O\n_chemical_formula_sum 'Zn1 In1 N2 O1'\n_cell_volume 60.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InN2OZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.50 0.50 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.921, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07608", "zmatrix": "Ir\nW 1 2.8\nN 2 2.1 1 50\nN 2 2.1 1 50 3 -123\nN 1 2.1 3 66 4 -67", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])[N]\nN (1b) [Ir][N][Ir]([N])([N])([N])[N]\nIr (1b) [N][Ir]([N])([N])([N])([N])[N]\nN (2c) [N][Ir@]12[W]3[N@]42[W]1[Ir@@]34[N]", "cif_p1": "data_IrWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrWN3\n_chemical_formula_sum 'Ir1 W1 N3'\n_cell_volume 62.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.29 0.5 0.5 1.0\n W W0 1 0.36 0.0 0.0 1.0\n N N2 1 0.52 0.0 0.5 1.0\n N N3 1 0.52 0.5 0.0 1.0\n N N4 1 0.83 0.5 0.5 1.0\n", "composition": "IrN3W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.29 0.50 0.50\nW\n0.36 0.00 0.00\nN\n0.52 0.00 0.50\nN\n0.52 0.50 0.00\nN\n0.83 0.50 0.50", "composition_energy": 0.34700000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07609", "zmatrix": "Sr\nRu 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nRu (1b) [N][Ru]([N])([N])([N])([N])[N]\nN (1b) [Ru][N][Ru]\nN (2c) [Ru][N][Ru]", "cif_p1": "data_SrRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrRuN3\n_chemical_formula_sum 'Sr1 Ru1 N3'\n_cell_volume 63.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3RuSr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.498, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07610", "zmatrix": "Ni\nNi 1 2.8\nS 1 2.2 2 57\nO 2 2.0 1 45 3 -144\nO 2 2.0 3 52 4 87", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O][Ni]([S])([S])[O]\nS (1b) O1[Ni]23S4561[Ni]2[Ni]6([Ni]34)O5\nO (1c) [O][Ni@]12O[Ni@]([Ni]1)([Ni]2)[O]\nO (1d) [Ni]O[Ni]([S])[S]\nNi (1d) [O][Ni]1([O])([O])([S])SO1", "cif_p1": "data_Ni2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni2SO2\n_chemical_formula_sum 'Ni2 S1 O2'\n_cell_volume 61.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.39 0.0 0.0 1.0\n Ni Ni1 1 0.53 0.5 0.5 1.0\n S S2 1 0.14 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "Ni2O2S", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.39 0.00 0.00\nNi\n0.53 0.50 0.50\nS\n0.14 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.42400000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07612", "zmatrix": "Ge\nB 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Ge][N][Ge]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (2c) [Ge][N][Ge]", "cif_p1": "data_GeBN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeBN3\n_chemical_formula_sum 'Ge1 B1 N3'\n_cell_volume 56.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BGeN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGe\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7659999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07613", "zmatrix": "La\nZn 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La](F)(F)(F)(F)([O])([O])([O])([O])([O])([O])[O]\nF (1b) F[Zn].[Zn]\nO (1c) [Zn]O[Zn]\nZn (1d) [O][Zn](F)(F)([O])([O])[O]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_LaZnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaZnO2F\n_chemical_formula_sum 'La1 Zn1 O2 F1'\n_cell_volume 67.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaO2Zn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.311, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07619", "zmatrix": "Sc\nW 1 3.1\nN 2 2.0 1 46\nN 2 2.0 1 46 3 -153\nO 2 2.0 4 95 3 -95", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([N])([N])[N].[O].[O].[O].[O]\nW (1b) [N][W]([O])([O])([N])([N])[N]\nO (1b) [W]O[W]\nN (2c) [O][W][N]([W][O])([Sc])[Sc]", "cif_p1": "data_ScWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScWN2O\n_chemical_formula_sum 'Sc1 W1 N2 O1'\n_cell_volume 65.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.82 0.0 0.0 1.0\n W W1 1 0.56 0.5 0.5 1.0\n N N2 1 0.6 0.0 0.5 1.0\n N N3 1 0.6 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "N2OScW", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.82 0.00 0.00\nW\n0.56 0.50 0.50\nN\n0.60 0.00 0.50\nN\n0.60 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07629", "zmatrix": "V\nIr 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[V]\nIr (1b) [N][Ir]([N])([N])([N])([N])[N]\nN (3c) [Ir][N][Ir]", "cif_p1": "data_VIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VIrN3\n_chemical_formula_sum 'V1 Ir1 N3'\n_cell_volume 58.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "IrN3V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29600000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07632", "zmatrix": "Ba\nAg 1 3.8\nN 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) F[Ba]F.[N].[N].[N].[N].[O].[O].[O].[O].[F].[F]\nF (1b) F[Ag].[Ag]\nN (1c) [Ag][N][Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [N][Ag](F)(F)([O])([O])[N]", "cif_p1": "data_BaAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAgNOF\n_chemical_formula_sum 'Ba1 Ag1 N1 O1 F1'\n_cell_volume 84.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgBaFNO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.579, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07638", "zmatrix": "Cs\nLi 1 3.6\nN 1 3.3 2 85\nO 1 2.3 2 47 3 103\nO 1 2.2 3 43 4 -96", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li][N].[N].[O].[O]\nN (1b) [Li][N][Li].[O][Cs].[O][Cs]\nO (1c) [O][Cs].[O][Cs].[Li].[Li].[O]\nO (1d) [Cs]O[Cs].[N].[N].[O].[O]\nCs (1d) [O][Cs].[N].[N].[O].[O].[O]", "cif_p1": "data_CsLiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLiNO2\n_chemical_formula_sum 'Cs1 Li1 N1 O2'\n_cell_volume 90.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.4 0.5 0.5 1.0\n Li Li0 1 0.01 0.0 0.0 1.0\n N N2 1 0.93 0.0 0.5 1.0\n O O3 1 0.32 0.5 0.0 1.0\n O O4 1 0.9 0.5 0.5 1.0\n", "composition": "CsLiNO2", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.40 0.50 0.50\nLi\n0.01 0.00 0.00\nN\n0.93 0.00 0.50\nO\n0.32 0.50 0.00\nO\n0.90 0.50 0.50", "composition_energy": 0.259, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07649", "zmatrix": "Fe\nSb 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nFe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Fe]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_FeSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSbN3\n_chemical_formula_sum 'Fe1 Sb1 N3'\n_cell_volume 63.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "FeN3Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.669, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07652", "zmatrix": "Fe\nAu 1 3.3\nO 1 1.9 2 54\nO 1 1.9 2 54 3 122\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nO (1b) [Fe]O[Fe]\nFe (1b) [O][Fe]([O])([O])([O])([O])[O]\nO (2c) [Fe]O[Fe].[Au].[Au]", "cif_p1": "data_FeAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAuO3\n_chemical_formula_sum 'Fe1 Au1 O3'\n_cell_volume 55.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.52 0.5 0.5 1.0\n Au Au0 1 0.03 0.0 0.0 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AuFeO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.52 0.50 0.50\nAu\n0.03 0.00 0.00\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.23199999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07654", "zmatrix": "Rb\nTe 1 3.9\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O]\nO (1b) [Rb]O[Rb]\nO (2c) [Rb]O[Rb]", "cif_p1": "data_RbTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTeO3\n_chemical_formula_sum 'Rb1 Te1 O3'\n_cell_volume 88.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RbTe", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6180000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07655", "zmatrix": "La\nTl 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nN 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nLa (1a) [N][La]([N])([N])([N])([N])([N])([N])([N])([N])([N])([N])[N]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_LaTlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTlN3\n_chemical_formula_sum 'La1 Tl1 N3'\n_cell_volume 78.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LaN3Tl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLa\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.9039999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07660", "zmatrix": "K\nRh 1 3.6\nS 2 2.3 1 62\nO 2 2.2 1 56 3 -108\nO 2 2.5 3 74 4 83", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Rh]S([Rh][O])([K])([K])([K])[K]\nO (1c) [Rh]O[Rh]([K])[K]\nRh (1d) [O][Rh]([S])([S])([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_KRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRhSO2\n_chemical_formula_sum 'K1 Rh1 S1 O2'\n_cell_volume 85.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.97 0.0 0.0 1.0\n Rh Rh1 1 0.58 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "KO2RhS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.97 0.00 0.00\nRh\n0.58 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.482, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07664", "zmatrix": "Li\nBi 1 3.3\nO 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li]O[Li]", "cif_p1": "data_LiBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBiO3\n_chemical_formula_sum 'Li1 Bi1 O3'\n_cell_volume 55.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiLiO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7230000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07665", "zmatrix": "Sb\nPt 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Sb].[Sb]\nN (1c) [Sb][N][Sb]\nSb (1d) [N][Sb]([O])[N].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_SbPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPtNOF\n_chemical_formula_sum 'Sb1 Pt1 N1 O1 F1'\n_cell_volume 71.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPtSb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSb\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7080000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07667", "zmatrix": "Na\nBi 1 3.8\nN 2 2.2 1 54\nO 2 2.2 1 54 3 121\nO 2 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Na]\nN (1b) [Bi][N][Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_NaBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBiNO2\n_chemical_formula_sum 'Na1 Bi1 N1 O2'\n_cell_volume 80.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiNNaO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.00 0.00 0.00\nBi\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7370000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07679", "zmatrix": "V\nCr 1 2.9\nN 2 2.0 1 44\nO 1 2.0 2 45 3 176\nO 1 1.8 4 97 3 102", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N][Cr]([O])([O])[N]\nN (1b) [O][V][N]([V][O])([Cr])[Cr]\nO (1c) [O][V]O[V][O].[Cr].[Cr]\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VCrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCrNO2\n_chemical_formula_sum 'V1 Cr1 N1 O2'\n_cell_volume 64.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.48 0.5 0.5 1.0\n Cr Cr0 1 0.29 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "CrNO2V", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.48 0.50 0.50\nCr\n0.29 0.00 0.00\nN\n0.37 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.22, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07686", "zmatrix": "Tl\nRu 1 3.5\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]\nO (2c) [Ru]O[Ru]", "cif_p1": "data_TlRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlRuO3\n_chemical_formula_sum 'Tl1 Ru1 O3'\n_cell_volume 65.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RuTl", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTl\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9160000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07689", "zmatrix": "Zr\nCu 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrCuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCuO2F\n_chemical_formula_sum 'Zr1 Cu1 O2 F1'\n_cell_volume 73.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.244, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07701", "zmatrix": "K\nTa 1 3.7\nN 2 2.1 1 52\nN 2 2.1 1 52 3 126\nN 1 2.1 3 46 4 55", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta](=[N])([N])[N]\nN (1b) [K][N][K].[N].[N].[N].[N]\nK (1b) [N][K].[N].[N].[N].[N].[N]\nN (2c) [Ta][N][Ta].[N][K].[N][K]", "cif_p1": "data_KTaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTaN3\n_chemical_formula_sum 'K1 Ta1 N3'\n_cell_volume 77.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.65 0.5 0.5 1.0\n Ta Ta0 1 0.13 0.0 0.0 1.0\n N N2 1 0.16 0.0 0.5 1.0\n N N3 1 0.16 0.5 0.0 1.0\n N N4 1 0.15 0.5 0.5 1.0\n", "composition": "KN3Ta", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.65 0.50 0.50\nTa\n0.13 0.00 0.00\nN\n0.16 0.00 0.50\nN\n0.16 0.50 0.00\nN\n0.15 0.50 0.50", "composition_energy": 0.323, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07702", "zmatrix": "Bi\nOs 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) F[Os].[Os]\nO (1c) [Os]O[Os]\nOs (1d) [O][Os](F)(F)([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_BiOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiOsO2F\n_chemical_formula_sum 'Bi1 Os1 O2 F1'\n_cell_volume 72.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFO2Os", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBi\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7250000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07705", "zmatrix": "Re\nAu 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nN (1b) [Re][N][Re]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAuNO2\n_chemical_formula_sum 'Re1 Au1 N1 O2'\n_cell_volume 59.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuNO2Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29400000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07706", "zmatrix": "Ni\nB 1 3.3\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ni].[Ni]\nN (1c) [Ni][N][Ni]\nNi (1d) [N][Ni](F)(F)([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_NiBNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiBNOF\n_chemical_formula_sum 'Ni1 B1 N1 O1 F1'\n_cell_volume 55.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.51 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BFNNiO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNi\n0.51 0.50 0.50\nB\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.374, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07707", "zmatrix": "Sc\nTa 1 3.1\nN 1 2.1 2 43\nN 1 2.1 2 43 3 177\nO 1 1.9 3 106 4 -105", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])[N]\nSc (1b) [N][Sc]([O])([O])([N])([N])[N]\nO (1b) [Sc]O[Sc]([N])([N])([N])[N]\nN (2c) [O][Sc][N]([Sc][O])([Ta])[Ta]", "cif_p1": "data_ScTaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTaN2O\n_chemical_formula_sum 'Sc1 Ta1 N2 O1'\n_cell_volume 66.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.4 0.5 0.5 1.0\n Ta Ta0 1 0.09 0.0 0.0 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n O O4 1 0.86 0.5 0.5 1.0\n", "composition": "N2OScTa", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.40 0.50 0.50\nTa\n0.09 0.00 0.00\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nO\n0.86 0.50 0.50", "composition_energy": 0.29800000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07714", "zmatrix": "Os\nRh 1 3.1\nN 2 2.0 1 43\nO 2 2.0 1 44 3 167\nO 2 2.0 3 75 4 78", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N][Os]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Rh][N]([Rh][O])([Os])[Os]\nO (1c) [O][Rh]O[Rh][O].[Os].[Os]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]([O])([O])([N])[N]", "cif_p1": "data_OsRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsRhNO2\n_chemical_formula_sum 'Os1 Rh1 N1 O2'\n_cell_volume 61.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.2 0.0 0.0 1.0\n Rh Rh1 1 0.53 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "NO2OsRh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nOs\n0.20 0.00 0.00\nRh\n0.53 0.50 0.50\nN\n0.40 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.279, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07717", "zmatrix": "Sr\nGa 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 3 89 4 -89", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Ga][N][Ga]\nGa (1b) [N][Ga]([N])[N].[N].[N].[N]\nN (2c) [Ga][N][Ga]", "cif_p1": "data_SrGaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGaN3\n_chemical_formula_sum 'Sr1 Ga1 N3'\n_cell_volume 68.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.01 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "GaN3Sr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSr\n0.01 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.8569999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07725", "zmatrix": "Al\nCo 1 3.2\nO 1 1.8 2 55\nO 1 1.8 3 90 2 -45\nO 1 1.8 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nCo (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Co]\nO (3d) [Al]O[Al]", "cif_p1": "data_AlCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCoO3\n_chemical_formula_sum 'Al1 Co1 O3'\n_cell_volume 49.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlCoO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nAl\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6990000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07732", "zmatrix": "Mg\nPb 1 3.9\nS 1 2.2 2 54\nO 1 2.2 3 90 2 -44\nO 1 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pb]\nS (1b) [Mg]S[Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[O].[O].[S].[S]", "cif_p1": "data_MgPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPbSO2\n_chemical_formula_sum 'Mg1 Pb1 S1 O2'\n_cell_volume 89.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgO2PbS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nMg\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.1680000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07734", "zmatrix": "Ba\nRu 1 3.9\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nO 1 2.2 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ru]\nO (1b) [Ba]O[Ba]\nBa (1b) [N][Ba][O].[N].[N].[N].[O]\nN (2c) [Ba][N][Ba]", "cif_p1": "data_BaRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaRuN2O\n_chemical_formula_sum 'Ba1 Ru1 N2 O1'\n_cell_volume 90.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaN2ORu", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6180000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07739", "zmatrix": "Re\nMo 1 3.0\nS 1 2.3 2 52\nO 2 2.1 1 45 3 -147\nO 2 2.4 3 61 4 89", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O][Re]([S])([S])[O]\nS (1b) [O][Mo@]12[Re]3[S@]42[Re]1[Mo@@]34[O]\nO (1c) [O][Mo@]12O[Mo@]([Re]1)([Re]2)[O]\nO (1d) [Mo]O[Mo]([S])[S]\nMo (1d) [O][Mo]([S])([S])([O])([O])[O]", "cif_p1": "data_ReMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReMoSO2\n_chemical_formula_sum 'Re1 Mo1 S1 O2'\n_cell_volume 76.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.66 0.0 0.0 1.0\n Mo Mo1 1 0.71 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.7 0.5 0.0 1.0\n O O4 1 0.15 0.5 0.5 1.0\n", "composition": "MoO2ReS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRe\n0.66 0.00 0.00\nMo\n0.71 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.70 0.50 0.00\nO\n0.15 0.50 0.50", "composition_energy": 0.516, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07749", "zmatrix": "Ba\nPt 1 4.1\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pt]\nO (1b) [Ba]O[Ba]\nBa (1b) [O][Ba][O].[O].[O].[O].[O]\nO (2c) [Ba]O[Ba]", "cif_p1": "data_BaPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPtO3\n_chemical_formula_sum 'Ba1 Pt1 O3'\n_cell_volume 103.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BaO3Pt", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6240000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07753", "zmatrix": "Re\nB 1 2.9\nO 2 1.8 1 44\nO 2 1.8 1 44 3 158\nO 2 1.4 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O][Re]([O])([O])([O])([O])[O].[O].[O]\nO (1b) [B]=O\nB (1b) [O][B]([O])([O])[O].[O]\nO (2c) [Re]1O[Re]O1.[B]O[B]", "cif_p1": "data_ReBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReBO3\n_chemical_formula_sum 'Re1 B1 O3'\n_cell_volume 44.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.14 0.0 0.0 1.0\n B B1 1 0.56 0.5 0.5 1.0\n O O2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BO3Re", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nRe\n0.14 0.00 0.00\nB\n0.56 0.50 0.50\nO\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.426, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07755", "zmatrix": "Be\nPb 1 3.3\nN 1 1.9 2 52\nN 1 1.9 2 52 3 128\nO 1 1.7 3 95 4 -95", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N][Pb]([N])([N])[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Be][O].[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [Be][N]([Pb])([Pb])[Be]", "cif_p1": "data_BePbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePbN2O\n_chemical_formula_sum 'Be1 Pb1 N2 O1'\n_cell_volume 52.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.53 0.5 0.5 1.0\n Pb Pb0 1 0.02 0.0 0.0 1.0\n N N2 1 0.49 0.0 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "BeN2OPb", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nBe\n0.53 0.50 0.50\nPb\n0.02 0.00 0.00\nN\n0.49 0.00 0.50\nN\n0.49 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.946, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07764", "zmatrix": "Ga\nSn 1 3.9\nS 1 2.3 2 43\nO 1 2.2 2 52 3 142\nO 1 2.4 3 70 2 55", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [S][Sn][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Ga]S([Sn])([Sn])[Ga].[O].[O]\nO (1c) [Ga]O[Ga].[Sn].[Sn]\nGa (1d) [O][Ga]([O])[O].[O].[S].[S]\nO (1d) [O][Ga].[Ga]", "cif_p1": "data_GaSnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSnSO2\n_chemical_formula_sum 'Ga1 Sn1 S1 O2'\n_cell_volume 82.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.57 0.5 0.5 1.0\n Sn Sn0 1 0.03 0.0 0.0 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GaO2SSn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.57 0.50 0.50\nSn\n0.03 0.00 0.00\nS\n0.39 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.3760000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07765", "zmatrix": "Mg\nNb 1 3.4\nO 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O][Nb]([O])([O])([O])([O])[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Mg].[Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[O].[O].[F].[F]", "cif_p1": "data_MgNbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNbO2F\n_chemical_formula_sum 'Mg1 Nb1 O2 F1'\n_cell_volume 58.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Nb Nb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgNbO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nNb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.33999999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07780", "zmatrix": "Ca\nY 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Ca][N][Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [N][Ca][O].[N].[O].[O].[O]", "cif_p1": "data_CaYNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaYNO2\n_chemical_formula_sum 'Ca1 Y1 N1 O2'\n_cell_volume 74.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.5 0.5 0.5 1.0\n Y Y0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaNO2Y", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.50 0.50 0.50\nY\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.499, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07784", "zmatrix": "Li\nBi 1 3.4\nO 1 1.9 2 54\nO 1 2.0 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) [Li]F.[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[F].[F]", "cif_p1": "data_LiBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiBiO2F\n_chemical_formula_sum 'Li1 Bi1 O2 F1'\n_cell_volume 58.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFLiO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLi\n0.51 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7130000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07789", "zmatrix": "In\nSn 1 3.7\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) F[Sn].[Sn]\nN (1c) [Sn][N][Sn]\nSn (1d) [N][Sn](F)(F)[O].[N].[O]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_InSnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InSnNOF\n_chemical_formula_sum 'In1 Sn1 N1 O1 F1'\n_cell_volume 76.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInNOSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.345, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07793", "zmatrix": "Zr\nMo 1 3.0\nN 2 2.0 1 48\nN 2 2.0 1 48 3 -146\nO 2 2.0 4 92 3 -92", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Mo]O[Mo]\nMo (1b) [N][Mo]([O])([O])([N])([N])[N]\nN (2c) [Zr][N]([Mo])([Mo])[Zr]", "cif_p1": "data_ZrMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrMoN2O\n_chemical_formula_sum 'Zr1 Mo1 N2 O1'\n_cell_volume 65.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.78 0.0 0.0 1.0\n Mo Mo1 1 0.52 0.5 0.5 1.0\n N N2 1 0.53 0.0 0.5 1.0\n N N3 1 0.53 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "MoN2OZr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZr\n0.78 0.00 0.00\nMo\n0.52 0.50 0.50\nN\n0.53 0.00 0.50\nN\n0.53 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.323, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07794", "zmatrix": "Bi\nSb 1 3.5\nN 1 2.2 2 43\nN 1 2.2 2 43 3 168\nO 1 2.3 4 74 3 -74", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [N][Sb]([N])[N].[N].[O].[O].[O].[O]\nO (1b) [N][Bi]([N])[N].[O][Bi].[N]\nBi (1b) [N][Bi]([O])[N].[N].[N].[O]\nN (2c) [O][Bi][N]([Bi][O])([Sb])[Sb]", "cif_p1": "data_BiSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiSbN2O\n_chemical_formula_sum 'Bi1 Sb1 N2 O1'\n_cell_volume 79.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.55 0.5 0.5 1.0\n Sb Sb0 1 0.17 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "BiN2OSb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBi\n0.55 0.50 0.50\nSb\n0.17 0.00 0.00\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 1.165, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07796", "zmatrix": "Tl\nBi 1 3.7\nS 2 2.7 1 68\nO 2 2.4 1 48 3 -114\nO 2 2.7 3 64 4 94", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Tl]\nS (1b) [Bi]S[Bi].[O].[O].[Tl].[Tl].[Tl].[Tl]\nO (1c) [O][Bi]O[Bi][O].[Tl].[Tl]\nBi (1d) [O][Bi]([O])[O].[O].[S].[S]\nO (1d) [S][Bi][S].[O][Bi]", "cif_p1": "data_TlBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBiSO2\n_chemical_formula_sum 'Tl1 Bi1 S1 O2'\n_cell_volume 108.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.91 0.0 0.0 1.0\n Bi Bi1 1 0.57 0.5 0.5 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiO2STl", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nTl\n0.91 0.00 0.00\nBi\n0.57 0.50 0.50\nS\n0.32 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.592, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07801", "zmatrix": "Tl\nCr 1 3.4\nO 2 1.9 1 54\nO 2 1.9 1 54 3 121\nO 2 1.9 3 91 4 -91", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nO (1b) [Cr]O[Cr]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr]", "cif_p1": "data_TlCrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCrO3\n_chemical_formula_sum 'Tl1 Cr1 O3'\n_cell_volume 58.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CrO3Tl", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTl\n0.00 0.00 0.00\nCr\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.8750000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07805", "zmatrix": "Cd\nNi 1 3.3\nN 2 2.0 1 54\nO 2 1.9 3 91 1 133\nF 2 1.9 1 54 4 -61", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Ni].[Ni].[Cd].[Cd]\nN (1c) [Ni][N][Ni].[Cd].[Cd]\nNi (1d) [N][Ni](F)(F)([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_CdNiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdNiNOF\n_chemical_formula_sum 'Cd1 Ni1 N1 O1 F1'\n_cell_volume 59.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.02 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFNNiO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCd\n0.02 0.00 0.00\nNi\n0.50 0.50 0.50\nN\n0.49 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.422, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07809", "zmatrix": "Cu\nNi 1 2.9\nN 1 2.0 2 43\nN 1 2.0 2 43 3 179\nO 2 1.7 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N][Cu]([N])([N])[N]\nNi (1b) [N][Ni]([O])([O])([N])([N])[N]\nO (1b) [Ni]O[Ni]\nN (2c) [O][Ni][N]([Ni][O])([Cu])[Cu]", "cif_p1": "data_CuNiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuNiN2O\n_chemical_formula_sum 'Cu1 Ni1 N2 O1'\n_cell_volume 54.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.25 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "CuN2NiO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCu\n0.25 0.00 0.00\nNi\n0.50 0.50 0.50\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.21800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07819", "zmatrix": "Mg\nV 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mg]\nV (1b) [N][V]([N])([N])([N])([N])[N]\nN (3c) [V][N][V]", "cif_p1": "data_MgVN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgVN3\n_chemical_formula_sum 'Mg1 V1 N3'\n_cell_volume 56.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MgN3V", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMg\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.334, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07821", "zmatrix": "Ca\nIr 1 3.9\nS 2 2.2 1 46\nO 2 2.2 1 50 3 138\nO 2 2.4 3 76 4 81", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [S][Ca][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ir]S([Ir][O])([Ca])[Ca]\nO (1c) [O][Ir]O[Ir][O].[Ca].[Ca]\nO (1d) [Ir]O[Ir]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_CaIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaIrSO2\n_chemical_formula_sum 'Ca1 Ir1 S1 O2'\n_cell_volume 81.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.01 0.0 0.0 1.0\n Ir Ir1 1 0.56 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "CaIrO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.01 0.00 0.00\nIr\n0.56 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.7050000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07823", "zmatrix": "V\nPb 1 3.5\nS 1 2.5 2 61\nO 1 2.4 2 43 3 138\nO 3 2.3 2 47 4 -79", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O][V]([S])([S])[O]\nS (1b) [V]S[V].[O][Pb].[O][Pb]\nO (1c) [V]O[V].[O][Pb].[O][Pb]\nPb (1d) [O][Pb]([O])([O])[O]\nO (1d) [Pb]O[Pb]([O])[O].[S].[S]", "cif_p1": "data_VPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPbSO2\n_chemical_formula_sum 'V1 Pb1 S1 O2'\n_cell_volume 96.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.36 0.0 0.0 1.0\n Pb Pb1 1 0.63 0.5 0.5 1.0\n S S2 1 0.16 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.12 0.5 0.5 1.0\n", "composition": "O2PbSV", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nV\n0.36 0.00 0.00\nPb\n0.63 0.50 0.50\nS\n0.16 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.12 0.50 0.50", "composition_energy": 1.0730000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07826", "zmatrix": "Sr\nMg 1 3.9\nS 2 2.2 1 54\nO 2 2.2 3 90 1 -44\nO 2 2.3 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [S][Sr][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Mg]S[Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[O].[O].[S].[S]", "cif_p1": "data_SrMgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgSO2\n_chemical_formula_sum 'Sr1 Mg1 S1 O2'\n_cell_volume 89.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgO2SSr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.00 0.00 0.00\nMg\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.74, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07829", "zmatrix": "Ba\nHg 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 121\nO 2 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Hg]O[Hg]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [Hg][N][Hg]", "cif_p1": "data_BaHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHgN2O\n_chemical_formula_sum 'Ba1 Hg1 N2 O1'\n_cell_volume 86.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaHgN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9470000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07831", "zmatrix": "Ge\nAu 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Au].[Au]\nN (1c) [Au][N][Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au](F)(F)([O])([O])[N]", "cif_p1": "data_GeAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeAuNOF\n_chemical_formula_sum 'Ge1 Au1 N1 O1 F1'\n_cell_volume 76.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFGeNO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nGe\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.597, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07832", "zmatrix": "Sr\nSb 1 3.8\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nN 1 2.2 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sb]\nSr (1b) [N][Sr][N].[N].[N].[N].[N]\nN (3c) [Sr][N][Sr]", "cif_p1": "data_SrSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSbN3\n_chemical_formula_sum 'Sr1 Sb1 N3'\n_cell_volume 82.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3SbSr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8909999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07833", "zmatrix": "Cd\nMo 1 3.4\nN 2 2.1 1 47\nN 2 2.1 1 47 3 144\nN 2 1.8 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N][Cd]([N])([N])[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Mo][N][Mo]\nMo (1b) [N][Mo]([N])([N])([N])([N])[N]\nN (2c) [N][Mo][N]([Mo][N])([Cd])[Cd]", "cif_p1": "data_CdMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdMoN3\n_chemical_formula_sum 'Cd1 Mo1 N3'\n_cell_volume 66.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.07 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n N N4 1 0.95 0.5 0.5 1.0\n", "composition": "CdMoN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.07 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nN\n0.95 0.50 0.50", "composition_energy": 0.49100000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07834", "zmatrix": "Na\nIr 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -46\nO 1 2.0 4 44 3 -54", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N][Ir]([O])([O])[N]\nN (1b) [Ir][N][Ir].[O][Na].[O][Na]\nO (1c) [Ir]O[Ir].[O][Na].[O][Na]\nO (1d) [Na]O[Na].[N].[N].[O].[O]\nNa (1d) [O][Na].[N].[N].[O].[O].[O]", "cif_p1": "data_NaIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaIrNO2\n_chemical_formula_sum 'Na1 Ir1 N1 O2'\n_cell_volume 64.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.72 0.5 0.5 1.0\n Ir Ir0 1 0.2 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n O O3 1 0.2 0.5 0.0 1.0\n O O4 1 0.22 0.5 0.5 1.0\n", "composition": "IrNNaO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNa\n0.72 0.50 0.50\nIr\n0.20 0.00 0.00\nN\n0.20 0.00 0.50\nO\n0.20 0.50 0.00\nO\n0.22 0.50 0.50", "composition_energy": 0.292, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07842", "zmatrix": "Li\nPd 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nPd (1b) [N][Pd]([O])([O])([N])([N])[N]\nO (1b) [Pd]O[Pd]\nN (2c) [Pd][N][Pd]", "cif_p1": "data_LiPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPdN2O\n_chemical_formula_sum 'Li1 Pd1 N2 O1'\n_cell_volume 66.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN2OPd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLi\n0.00 0.00 0.00\nPd\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.271, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07852", "zmatrix": "Si\nHg 1 3.2\nN 1 1.8 2 55\nO 1 1.8 2 55 3 120\nO 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nN (1b) [Si][N][Si]\nO (1c) [Si]O[Si]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_SiHgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiHgNO2\n_chemical_formula_sum 'Si1 Hg1 N1 O2'\n_cell_volume 50.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgNO2Si", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSi\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7093786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07855", "zmatrix": "Ba\nRh 1 3.9\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nO (1b) [Ba]O[Ba]\nBa (1b) [O][Ba][O].[O].[O].[O].[O]\nO (2c) [Ba]O[Ba]", "cif_p1": "data_BaRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaRhO3\n_chemical_formula_sum 'Ba1 Rh1 O3'\n_cell_volume 93.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO3Rh", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.597, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07858", "zmatrix": "Ge\nW 1 3.2\nN 2 2.0 1 46\nO 2 2.0 1 48 3 -147\nO 2 1.9 4 94 3 -98", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N][Ge][N].[O].[O].[O].[O].[O].[O]\nN (1b) [O][W][N]([W][O])([Ge])[Ge]\nO (1c) O1[W]2[Ge][W]1[Ge]2\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_GeWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeWNO2\n_chemical_formula_sum 'Ge1 W1 N1 O2'\n_cell_volume 65.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.85 0.0 0.0 1.0\n W W1 1 0.51 0.5 0.5 1.0\n N N2 1 0.59 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "GeNO2W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGe\n0.85 0.00 0.00\nW\n0.51 0.50 0.50\nN\n0.59 0.00 0.50\nO\n0.55 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.635, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07864", "zmatrix": "Ni\nW 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O][W][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ni].[Ni]\nO (1c) [Ni]O[Ni]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_NiWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiWO2F\n_chemical_formula_sum 'Ni1 W1 O2 F1'\n_cell_volume 57.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.51 0.5 0.5 1.0\n W W0 1 0.01 0.0 0.0 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.51 0.0 0.5 1.0\n", "composition": "FNiO2W", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.51 0.50 0.50\nW\n0.01 0.00 0.00\nO\n0.51 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.51 0.00 0.50", "composition_energy": 0.252, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07868", "zmatrix": "Li\nLa 1 3.7\nS 1 2.1 2 54\nO 1 2.1 3 90 2 -44\nO 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La]([S])([S])([S])([S])([O])([O])([O])([O])([O])([O])[O]\nS (1b) [Li]S[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[S].[S]", "cif_p1": "data_LiLaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiLaSO2\n_chemical_formula_sum 'Li1 La1 S1 O2'\n_cell_volume 76.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n La La0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaLiO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLi\n0.51 0.50 0.50\nLa\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.436, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07877", "zmatrix": "Ca\nAg 1 3.4\nO 2 2.1 1 47\nO 2 2.1 1 47 3 144\nO 2 2.1 4 81 3 -81", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ag]O[Ag]([O])([O])([O])[O]\nAg (1b) [O][Ag]([O])([O])([O])([O])[O]\nO (2c) [O][Ag@]12O[Ag@]([Ca]1)([Ca]2)[O]", "cif_p1": "data_CaAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAgO3\n_chemical_formula_sum 'Ca1 Ag1 O3'\n_cell_volume 69.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.19 0.0 0.0 1.0\n Ag Ag1 1 0.61 0.5 0.5 1.0\n O O2 1 0.53 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "AgCaO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.19 0.00 0.00\nAg\n0.61 0.50 0.50\nO\n0.53 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.45399999999999996, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07878", "zmatrix": "K\nW 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[W]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KWO2F\n_chemical_formula_sum 'K1 W1 O2 F1'\n_cell_volume 97.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2W", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nW\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.272, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07883", "zmatrix": "La\nGe 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nO (1b) [Ge]O[Ge]\nGe (1b) [O][Ge]([O])([O])[O].[O].[O]\nO (2c) [Ge]O[Ge]", "cif_p1": "data_LaGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaGeO3\n_chemical_formula_sum 'La1 Ge1 O3'\n_cell_volume 64.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeLaO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLa\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5760000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07884", "zmatrix": "K\nOs 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N][K].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Os].[Os]\nN (1c) [Os][N][Os]\nOs (1d) [N][Os](F)(F)([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_KOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KOsNOF\n_chemical_formula_sum 'K1 Os1 N1 O1 F1'\n_cell_volume 68.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKNOOs", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.251, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07890", "zmatrix": "Re\nTe 1 3.4\nN 1 2.0 2 55\nN 1 2.0 3 90 2 -45\nO 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nTe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Te]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([N])([N])[N]\nN (2e) [Re][N][Re]", "cif_p1": "data_ReTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReTeN2O\n_chemical_formula_sum 'Re1 Te1 N2 O1'\n_cell_volume 62.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OReTe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6620000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07896", "zmatrix": "Ni\nSn 1 3.1\nN 1 2.0 2 46\nO 1 1.9 2 48 3 147\nO 1 1.9 4 96 3 98", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N][Sn]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ni][N]([Ni][O])([Sn])[Sn]\nO (1c) [O][Ni@]12O[Ni@]([Sn]1)([Sn]2)[O]\nNi (1d) [N][Ni]([O])([O])([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_NiSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSnNO2\n_chemical_formula_sum 'Ni1 Sn1 N1 O2'\n_cell_volume 57.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.51 0.5 0.5 1.0\n Sn Sn0 1 0.15 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "NNiO2Sn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.51 0.50 0.50\nSn\n0.15 0.00 0.00\nN\n0.44 0.00 0.50\nO\n0.46 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.7710000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07899", "zmatrix": "Li\nPb 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Pb].[Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [O][Pb](F)([O])[O].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_LiPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPbO2F\n_chemical_formula_sum 'Li1 Pb1 O2 F1'\n_cell_volume 84.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiO2Pb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLi\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8580000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07901", "zmatrix": "Ta\nAs 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Ta].[Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAsO2F\n_chemical_formula_sum 'Ta1 As1 O2 F1'\n_cell_volume 71.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFO2Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.56, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07903", "zmatrix": "Nb\nCr 1 3.5\nO 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cr]\nO (1b) [Nb]O[Nb]\nNb (1b) [O][Nb]([O])([O])([O])([O])[O]\nO (2c) [Nb]O[Nb]", "cif_p1": "data_NbCrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCrO3\n_chemical_formula_sum 'Nb1 Cr1 O3'\n_cell_volume 66.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.51 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrNbO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNb\n0.51 0.50 0.50\nCr\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.254, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07905", "zmatrix": "Mg\nIn 1 3.6\nN 2 2.2 1 42\nN 2 2.2 1 42 3 159\nN 1 2.0 3 55 4 60", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N][In]([N])[N].[N]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (1b) [N][Mg][N][Mg].[N].[N].[N]\nN (2c) [N][Mg][N]([Mg][N])([In])[In]", "cif_p1": "data_MgInN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgInN3\n_chemical_formula_sum 'Mg1 In1 N3'\n_cell_volume 68.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.64 0.5 0.5 1.0\n In In0 1 0.11 0.0 0.0 1.0\n N N2 1 0.29 0.0 0.5 1.0\n N N3 1 0.29 0.5 0.0 1.0\n N N4 1 0.15 0.5 0.5 1.0\n", "composition": "InMgN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.64 0.50 0.50\nIn\n0.11 0.00 0.00\nN\n0.29 0.00 0.50\nN\n0.29 0.50 0.00\nN\n0.15 0.50 0.50", "composition_energy": 0.9169999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07913", "zmatrix": "Cs\nBa 1 4.0\nN 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nO 1 2.3 3 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [Cs][N][Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[O].[O]", "cif_p1": "data_CsBaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBaNO2\n_chemical_formula_sum 'Cs1 Ba1 N1 O2'\n_cell_volume 98.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Ba Ba0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaCsNO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCs\n0.50 0.50 0.50\nBa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5980000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07923", "zmatrix": "Bi\nMo 1 3.3\nN 2 2.1 1 48\nN 2 2.1 1 48 3 -141\nO 2 2.0 3 95 4 95", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N].[O].[O].[O].[O]\nO (1b) [Mo]O[Mo]\nMo (1b) [N][Mo]([O])([O])([N])([N])[N]\nN (2c) [Mo][N]([Bi])([Bi])[Mo]", "cif_p1": "data_BiMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiMoN2O\n_chemical_formula_sum 'Bi1 Mo1 N2 O1'\n_cell_volume 69.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.88 0.0 0.0 1.0\n Mo Mo1 1 0.51 0.5 0.5 1.0\n N N2 1 0.55 0.0 0.5 1.0\n N N3 1 0.55 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "BiMoN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBi\n0.88 0.00 0.00\nMo\n0.51 0.50 0.50\nN\n0.55 0.00 0.50\nN\n0.55 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.772, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07925", "zmatrix": "Co\nSb 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Co].[Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_CoSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSbO2F\n_chemical_formula_sum 'Co1 Sb1 O2 F1'\n_cell_volume 61.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFO2Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCo\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.633, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07927", "zmatrix": "Al\nB 1 2.9\nN 2 1.8 1 43\nO 2 1.4 3 106 1 117\nF 2 1.8 1 44 3 -163", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N][Al](F)(F)[N].[O].[O].[O].[O]\nF (1b) [B]F.[B].[O].[O].[Al].[Al]\nN (1c) [B][N]([Al])([Al])[B].[O].[O]\nO (1d) [B]=O\nB (1d) [N][B](F)(F)[O].[N]", "cif_p1": "data_AlBNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBNOF\n_chemical_formula_sum 'Al1 B1 N1 O1 F1'\n_cell_volume 45.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.16 0.0 0.0 1.0\n B B1 1 0.56 0.5 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.42 0.0 0.5 1.0\n", "composition": "AlBFNO", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nAl\n0.16 0.00 0.00\nB\n0.56 0.50 0.50\nN\n0.42 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.42 0.00 0.50", "composition_energy": 0.8640000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07930", "zmatrix": "Al\nSn 1 3.0\nN 1 2.1 2 45\nN 1 2.1 2 45 3 171\nO 2 2.0 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nO (1b) [N][Sn]([N])([N])[N].[O][Sn]\nSn (1b) [N][Sn]([O])([N])[N].[N].[O]\nN (2c) [O][Sn][N]([Sn][O])([Al])[Al]", "cif_p1": "data_AlSnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSnN2O\n_chemical_formula_sum 'Al1 Sn1 N2 O1'\n_cell_volume 70.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.31 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AlN2OSn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAl\n0.31 0.00 0.00\nSn\n0.50 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 1.27, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07933", "zmatrix": "Sr\nZn 1 3.7\nS 2 2.5 1 58\nO 1 2.5 2 44 3 -147\nO 1 2.4 3 49 4 80", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [S][Zn][S].[O].[O]\nS (1b) [O][Sr]S([Sr][O])([Zn])[Zn]\nO (1c) [O][Sr]O[Sr][O].[Zn].[Zn]\nO (1d) [O][Sr]O[Sr].[O].[S].[S]\nSr (1d) [O][Sr][O].[O].[O].[S].[S]", "cif_p1": "data_SrZnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84\n_cell_length_b 4.84\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZnSO2\n_chemical_formula_sum 'Sr1 Zn1 S1 O2'\n_cell_volume 113.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.55 0.5 0.5 1.0\n Zn Zn0 1 0.26 0.0 0.0 1.0\n S S2 1 0.12 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "O2SSrZn", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nSr\n0.55 0.50 0.50\nZn\n0.26 0.00 0.00\nS\n0.12 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.7530000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07949", "zmatrix": "Rb\nSb 1 3.8\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Sb]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O]\nO (1b) [Rb]O[Rb]\nO (2c) [Rb]O[Rb]", "cif_p1": "data_RbSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSbO3\n_chemical_formula_sum 'Rb1 Sb1 O3'\n_cell_volume 85.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RbSb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.669, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07953", "zmatrix": "Cd\nIr 1 3.7\nO 1 2.1 2 55\nO 1 2.1 2 55 3 120\nF 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Cd].[Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd](F)(F)([O])([O])[O]", "cif_p1": "data_CdIrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdIrO2F\n_chemical_formula_sum 'Cd1 Ir1 O2 F1'\n_cell_volume 77.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFIrO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.50 0.50 0.50\nIr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.471, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07958", "zmatrix": "Ni\nIr 1 3.4\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nO (1b) [Ir]O[Ir]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) [Ir]O[Ir]", "cif_p1": "data_NiIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiIrO3\n_chemical_formula_sum 'Ni1 Ir1 O3'\n_cell_volume 59.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "IrNiO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.268, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07961", "zmatrix": "Rb\nSc 1 3.8\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Sc]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O]\nO (1b) [Rb]O[Rb]\nO (2c) [Rb]O[Rb]", "cif_p1": "data_RbScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbScO3\n_chemical_formula_sum 'Rb1 Sc1 O3'\n_cell_volume 83.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Sc Sc0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RbSc", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.51 0.50 0.50\nSc\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.239, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07963", "zmatrix": "Bi\nOs 1 3.7\nS 2 2.2 1 46\nO 2 2.2 1 45 3 150\nO 2 2.0 3 102 4 -104", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [S][Bi][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Os]S([Os][O])([Bi])[Bi]\nO (1c) [O][Os]O[Os][O].[Bi].[Bi]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_BiOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiOsSO2\n_chemical_formula_sum 'Bi1 Os1 S1 O2'\n_cell_volume 82.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.08 0.0 0.0 1.0\n Os Os1 1 0.54 0.5 0.5 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "BiO2OsS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBi\n0.08 0.00 0.00\nOs\n0.54 0.50 0.50\nS\n0.43 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.9490000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07971", "zmatrix": "Rb\nRu 1 4.0\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbRuNOF\n_chemical_formula_sum 'Rb1 Ru1 N1 O1 F1'\n_cell_volume 99.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORbRu", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07975", "zmatrix": "Sr\nRh 1 4.1\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Rh]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [N][Sr][O].[N].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrRhNOF\n_chemical_formula_sum 'Sr1 Rh1 N1 O1 F1'\n_cell_volume 102.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORhSr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.46699999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07976", "zmatrix": "Tl\nB 1 3.7\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTl (1b) [O][Tl]([O])[O].[O].[O].[O]\nO (1b) [Tl]O[Tl]\nO (2c) [Tl]O[Tl]", "cif_p1": "data_TlBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBO3\n_chemical_formula_sum 'Tl1 B1 O3'\n_cell_volume 78.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BO3Tl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.51 0.50 0.50\nB\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.0400000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07981", "zmatrix": "Fe\nSb 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nN (1b) [Sb][N][Sb]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb]([O])[O].[N].[N].[O]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_FeSbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSbNO2\n_chemical_formula_sum 'Fe1 Sb1 N1 O2'\n_cell_volume 62.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeNO2Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.651, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07983", "zmatrix": "Fe\nPd 1 3.0\nN 1 1.9 2 50\nN 1 1.9 2 50 3 133\nN 2 2.0 3 59 4 63", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N][Fe]([N])([N])[N]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (1b) [Pd][N][Pd]([N])([N])([N])[N]\nN (2c) [N][Pd][N]([Pd][N])([Fe])[Fe]", "cif_p1": "data_FePdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePdN3\n_chemical_formula_sum 'Fe1 Pd1 N3'\n_cell_volume 58.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.29 0.0 0.0 1.0\n Pd Pd1 1 0.56 0.5 0.5 1.0\n N N2 1 0.26 0.0 0.5 1.0\n N N3 1 0.26 0.5 0.0 1.0\n N N4 1 0.05 0.5 0.5 1.0\n", "composition": "FeN3Pd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.29 0.00 0.00\nPd\n0.56 0.50 0.50\nN\n0.26 0.00 0.50\nN\n0.26 0.50 0.00\nN\n0.05 0.50 0.50", "composition_energy": 0.268, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07986", "zmatrix": "Ti\nBe 1 4.1\nS 1 2.3 2 39\nO 1 2.1 3 93 2 -43\nO 1 2.4 3 62 2 53", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Ti]S[Ti][O].[Be].[Be].[Be].[Be]\nO (1c) [O][Ti]O[Ti][O].[Be].[Be]\nO (1d) O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])[O]", "cif_p1": "data_TiBeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiBeSO2\n_chemical_formula_sum 'Ti1 Be1 S1 O2'\n_cell_volume 69.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.71 0.5 0.5 1.0\n Be Be0 1 0.01 0.0 0.0 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.77 0.5 0.0 1.0\n O O4 1 0.12 0.5 0.5 1.0\n", "composition": "BeO2STi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.71 0.50 0.50\nBe\n0.01 0.00 0.00\nS\n0.44 0.00 0.50\nO\n0.77 0.50 0.00\nO\n0.12 0.50 0.50", "composition_energy": 0.496, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07989", "zmatrix": "Ti\nFe 1 3.0\nO 1 2.0 2 45\nO 1 2.0 2 45 3 162\nO 1 2.1 3 80 4 80", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [O][Fe]([O])([O])[O].[O].[O].[O].[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (1b) [Ti]O[Ti]\nO (2c) [O][Ti]O[Ti][O].[Fe].[Fe]", "cif_p1": "data_TiFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiFeO3\n_chemical_formula_sum 'Ti1 Fe1 O3'\n_cell_volume 59.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.6 0.5 0.5 1.0\n Fe Fe0 1 0.29 0.0 0.0 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "FeO3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.60 0.50 0.50\nFe\n0.29 0.00 0.00\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.21, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-07991", "zmatrix": "Ni\nHg 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 3 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Ni].[Ni]\nN (1c) [Ni][N][Ni]\nNi (1d) [N][Ni](F)(F)([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_NiHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiHgNOF\n_chemical_formula_sum 'Ni1 Hg1 N1 O1 F1'\n_cell_volume 60.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNNiO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5790000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-07995", "zmatrix": "Rb\nFe 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 3 2.1 4 45 1 55", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N][Fe]([O])([O])[N]\nN (1b) [Fe][N][Fe].[O].[O]\nO (1c) [Fe]O[Fe].[O].[O]\nRb (1d) [O][Rb].[O]\nO (1d) [Rb]O[Rb].[N].[N].[O].[O]", "cif_p1": "data_RbFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbFeNO2\n_chemical_formula_sum 'Rb1 Fe1 N1 O2'\n_cell_volume 70.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.71 0.5 0.5 1.0\n Fe Fe0 1 0.21 0.0 0.0 1.0\n N N2 1 0.21 0.0 0.5 1.0\n O O3 1 0.21 0.5 0.0 1.0\n O O4 1 0.21 0.5 0.5 1.0\n", "composition": "FeNO2Rb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.71 0.50 0.50\nFe\n0.21 0.00 0.00\nN\n0.21 0.00 0.50\nO\n0.21 0.50 0.00\nO\n0.21 0.50 0.50", "composition_energy": 0.242, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08000", "zmatrix": "Sc\nMo 1 3.6\nS 1 2.3 2 42\nO 1 2.3 2 42 3 173\nO 1 1.9 4 108 3 109", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O][Mo]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Sc]S([Sc][O])([Mo])[Mo]\nO (1c) [O][Sc]O[Sc][O].[Mo].[Mo]\nSc (1d) [O][Sc]([S])([S])([O])([O])[O]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScMoSO2\n_chemical_formula_sum 'Sc1 Mo1 S1 O2'\n_cell_volume 85.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.56 0.5 0.5 1.0\n Mo Mo0 1 0.17 0.0 0.0 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "MoO2SSc", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSc\n0.56 0.50 0.50\nMo\n0.17 0.00 0.00\nS\n0.38 0.00 0.50\nO\n0.40 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.46900000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08010", "zmatrix": "In\nRu 1 3.7\nN 1 2.1 2 55\nO 1 2.1 3 90 2 135\nF 1 2.1 2 55 4 -60", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[In].[In]\nN (1c) [In][N][In]\nO (1d) [In]O[In]\nIn (1d) [O][In](F)F.[N].[N].[O]", "cif_p1": "data_InRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InRuNOF\n_chemical_formula_sum 'In1 Ru1 N1 O1 F1'\n_cell_volume 78.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInNORu", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8340000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08017", "zmatrix": "Sr\nCd 1 4.1\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [N][Sr][O].[N].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCdNOF\n_chemical_formula_sum 'Sr1 Cd1 N1 O1 F1'\n_cell_volume 108.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFNOSr", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nSr\n0.51 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6420000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08022", "zmatrix": "Ga\nAs 1 3.9\nS 2 2.3 1 41\nO 2 2.2 1 50 3 146\nO 2 1.7 4 99 3 112", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [S][Ga][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Ga]S([As])([As])[Ga].[O].[O]\nO (1c) [As]O[As].[Ga].[Ga]\nO (1d) O=[As]\nAs (1d) [O][As]([O])[O].[S].[S]", "cif_p1": "data_GaAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAsSO2\n_chemical_formula_sum 'Ga1 As1 S1 O2'\n_cell_volume 78.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.02 0.0 0.0 1.0\n As As1 1 0.59 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AsGaO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.02 0.00 0.00\nAs\n0.59 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.118, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08027", "zmatrix": "Ti\nSi 1 3.5\nS 1 2.3 2 41\nO 1 2.2 2 43 3 169\nO 1 1.7 4 107 3 110", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [S][Si][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Ti]S([Ti][O])([Si])[Si]\nO (1c) [O][Ti]O[Ti][O].[Si].[Si]\nO (1d) O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])[O]", "cif_p1": "data_TiSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSiSO2\n_chemical_formula_sum 'Ti1 Si1 S1 O2'\n_cell_volume 79.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.57 0.5 0.5 1.0\n Si Si0 1 0.15 0.0 0.0 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "O2SSiTi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTi\n0.57 0.50 0.50\nSi\n0.15 0.00 0.00\nS\n0.38 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.5463786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08030", "zmatrix": "Al\nOs 1 3.6\nO 2 2.0 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Os].[Os]\nO (1c) [Os]O[Os]\nOs (1d) [O][Os](F)(F)([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_AlOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlOsO2F\n_chemical_formula_sum 'Al1 Os1 O2 F1'\n_cell_volume 68.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFO2Os", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAl\n0.00 0.00 0.00\nOs\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7120000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08032", "zmatrix": "Hf\nGe 1 3.7\nS 2 2.2 1 43\nO 2 2.1 1 53 3 141\nO 2 1.8 4 93 3 109", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [S][Hf][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Ge]S([Hf])([Hf])[Ge].[O].[O]\nO (1c) [Ge]O[Ge]\nGe (1d) [O][Ge]([S])([O])[O].[O].[S]\nO (1d) [O][Ge].[Ge]", "cif_p1": "data_HfGeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGeSO2\n_chemical_formula_sum 'Hf1 Ge1 S1 O2'\n_cell_volume 75.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.04 0.0 0.0 1.0\n Ge Ge1 1 0.56 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "GeHfO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.04 0.00 0.00\nGe\n0.56 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.8450000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08042", "zmatrix": "Sr\nHg 1 3.9\nN 1 2.3 2 55\nN 1 2.3 3 90 2 -45\nN 1 2.3 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hg]\nSr (1b) [N][Sr][N].[N].[N].[N].[N]\nN (3c) [Sr][N][Sr]", "cif_p1": "data_SrHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHgN3\n_chemical_formula_sum 'Sr1 Hg1 N3'\n_cell_volume 94.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.827, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08043", "zmatrix": "Mg\nNb 1 3.4\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) F[Mg].[Mg]\nN (1c) [Mg][N][Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg]F.[N].[N].[O].[F]", "cif_p1": "data_MgNbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNbNOF\n_chemical_formula_sum 'Mg1 Nb1 N1 O1 F1'\n_cell_volume 57.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Nb Nb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgNNbO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nNb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.349, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08045", "zmatrix": "Nb\nAl 1 3.3\nO 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O][Nb]([O])([O])([O])([O])[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Al].[Al]\nO (1c) [Al]O[Al]\nO (1d) [Al]O[Al]\nAl (1d) [O][Al](F)(F)([O])([O])[O]", "cif_p1": "data_NbAlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAlO2F\n_chemical_formula_sum 'Nb1 Al1 O2 F1'\n_cell_volume 55.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFNbO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNb\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7340000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08050", "zmatrix": "Mo\nPd 1 3.5\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[Mo].[Mo]\nN (1c) [Mo][N][Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo](F)(F)([O])([O])[N]", "cif_p1": "data_MoPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPdNOF\n_chemical_formula_sum 'Mo1 Pd1 N1 O1 F1'\n_cell_volume 66.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNOPd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMo\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28300000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08054", "zmatrix": "Re\nRu 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nN (1b) [Ru][N][Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_ReRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReRuNO2\n_chemical_formula_sum 'Re1 Ru1 N1 O2'\n_cell_volume 60.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2ReRu", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.311, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08057", "zmatrix": "La\nTi 1 3.6\nS 2 2.4 1 51\nO 1 2.5 2 44 3 -157\nO 1 2.6 3 60 4 79", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O][Ti]([S])([S])[O]\nS (1b) [O][La]S([La][O])([Ti])[Ti]\nO (1c) [O][La]O[La][O].[Ti].[Ti]\nO (1d) [La]O[La]([S])[S]\nLa (1d) [O][La]([S])([S])([O])([O])[O]", "cif_p1": "data_LaTiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84\n_cell_length_b 4.84\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTiSO2\n_chemical_formula_sum 'La1 Ti1 S1 O2'\n_cell_volume 113.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.55 0.5 0.5 1.0\n Ti Ti0 1 0.32 0.0 0.0 1.0\n S S2 1 0.26 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaO2STi", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nLa\n0.55 0.50 0.50\nTi\n0.32 0.00 0.00\nS\n0.26 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.42800000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08062", "zmatrix": "K\nK 1 4.2\nN 2 2.4 1 54\nO 2 2.4 1 54 3 121\nO 2 2.4 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[K]\nN (1b) [K][N][K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[O].[O]", "cif_p1": "data_K2NO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2NO2\n_chemical_formula_sum 'K2 N1 O2'\n_cell_volume 114.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n K K1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "K2NO2", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nK\n0.00 0.00 0.00\nK\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08063", "zmatrix": "Si\nHg 1 4.0\nS 2 2.3 1 54\nO 2 2.3 3 90 1 -44\nO 2 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[Si].[S].[S].[S].[S]\nS (1b) [Hg]S[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg]([S])([S])([O])([O])[O]", "cif_p1": "data_SiHgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiHgSO2\n_chemical_formula_sum 'Si1 Hg1 S1 O2'\n_cell_volume 94.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgO2SSi", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSi\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9143786407766992, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08065", "zmatrix": "In\nFe 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nN (1b) [In][N][In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [N][In]([O])[N].[O].[O].[O]", "cif_p1": "data_InFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InFeNO2\n_chemical_formula_sum 'In1 Fe1 N1 O2'\n_cell_volume 72.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeInNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8010000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08067", "zmatrix": "Tl\nAs 1 3.4\nO 1 2.3 2 42\nO 1 2.3 2 42 3 179\nO 1 2.2 4 71 3 -72", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [O][As]([O])[O].[O].[O].[O].[O].[O]\nTl (1b) [O][Tl]([O])[O].[O].[O].[O]\nO (1b) [Tl]O[Tl]([O])[O].[O].[O]\nO (2c) [O][Tl]O[Tl][O].[As].[As]", "cif_p1": "data_TlAsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAsO3\n_chemical_formula_sum 'Tl1 As1 O3'\n_cell_volume 77.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.54 0.5 0.5 1.0\n As As0 1 0.19 0.0 0.0 1.0\n O O2 1 0.37 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AsO3Tl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.54 0.50 0.50\nAs\n0.19 0.00 0.00\nO\n0.37 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.1690000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08068", "zmatrix": "K\nLi 1 3.8\nS 2 2.2 1 54\nO 2 2.2 3 90 1 -44\nO 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [S][K].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [Li]S[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[S].[S]", "cif_p1": "data_KLiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiSO2\n_chemical_formula_sum 'K1 Li1 S1 O2'\n_cell_volume 82.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KLiO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.00 0.00 0.00\nLi\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.454, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08079", "zmatrix": "Hf\nHg 1 3.3\nN 2 2.2 1 44\nN 2 2.2 1 44 3 169\nO 2 2.1 4 76 3 -76", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [N][Hf]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Hg]O[Hg]([N])([N])([N])[N]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [O][Hg][N]([Hg][O])([Hf])[Hf]", "cif_p1": "data_HfHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfHgN2O\n_chemical_formula_sum 'Hf1 Hg1 N2 O1'\n_cell_volume 73.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.19 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfHgN2O", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.19 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.655, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08092", "zmatrix": "La\nCo 1 3.3\nN 2 2.2 1 47\nN 2 2.2 1 47 3 -149\nO 1 2.2 3 65 4 -67", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N][Co]([N])([N])[N]\nO (1b) [La]O[La]([N])([N])([N])[N]\nLa (1b) [N][La]([O])([O])([N])([N])[N]\nN (2c) [O][La][N]([La][O])([Co])[Co]", "cif_p1": "data_LaCoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCoN2O\n_chemical_formula_sum 'La1 Co1 N2 O1'\n_cell_volume 83.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.46 0.5 0.5 1.0\n Co Co0 1 0.71 0.0 0.0 1.0\n N N2 1 0.68 0.0 0.5 1.0\n N N3 1 0.68 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "CoLaN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.46 0.50 0.50\nCo\n0.71 0.00 0.00\nN\n0.68 0.00 0.50\nN\n0.68 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.229, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08095", "zmatrix": "Al\nTl 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nO 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Al]\nTl (1b) [N][Tl]([O])[N].[N].[N].[O]\nO (1b) [Tl]O[Tl]\nN (2c) [Tl][N][Tl]", "cif_p1": "data_AlTlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlTlN2O\n_chemical_formula_sum 'Al1 Tl1 N2 O1'\n_cell_volume 75.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlN2OTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAl\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.383, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08096", "zmatrix": "Sc\nBe 1 3.0\nO 2 1.8 1 49\nO 2 1.6 3 97 1 -126\nF 2 1.8 1 50 3 137", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O][Sc](F)(F)([O])([O])[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Be][Sc]1[Be][Sc]1\nO (1c) O1[Be]O[Sc]O[Be]1.[Sc]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be]F.[O].[O].[O].[F]", "cif_p1": "data_ScBeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBeO2F\n_chemical_formula_sum 'Sc1 Be1 O2 F1'\n_cell_volume 45.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.91 0.0 0.0 1.0\n Be Be1 1 0.48 0.5 0.5 1.0\n O O3 1 0.54 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.53 0.0 0.5 1.0\n", "composition": "BeFO2Sc", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nSc\n0.91 0.00 0.00\nBe\n0.48 0.50 0.50\nO\n0.54 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.53 0.00 0.50", "composition_energy": 0.274, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08098", "zmatrix": "Ta\nRh 1 3.5\nN 1 2.0 2 55\nN 1 2.0 3 90 2 46\nN 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Rh]\nTa (1b) [N][Ta]([N])([N])([N])([N])[N]\nN (1b) [Ta][N][Ta]\nN (2c) [Ta][N][Ta]", "cif_p1": "data_TaRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaRhN3\n_chemical_formula_sum 'Ta1 Rh1 N3'\n_cell_volume 67.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3RhTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nRh\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.341, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08106", "zmatrix": "Ni\nTe 1 3.8\nO 2 2.2 1 54\nO 2 1.9 3 92 1 135\nF 2 2.2 4 93 1 45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1b) F[Te].[Te]\nO (1c) [Te]O[Te].[Ni].[Ni]\nTe (1d) [O][Te][O].[O].[O].[F].[F]\nO (1d) [Te]O[Te]", "cif_p1": "data_NiTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiTeO2F\n_chemical_formula_sum 'Ni1 Te1 O2 F1'\n_cell_volume 81.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.53 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNiO2Te", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNi\n0.00 0.00 0.00\nTe\n0.53 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5830000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08113", "zmatrix": "In\nRu 1 3.2\nN 2 2.0 1 52\nN 2 2.0 1 52 3 128\nN 1 2.1 4 55 3 -60", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N]\nN (1b) [In][N][In]([N])[N].[N].[N]\nIn (1b) [N][In]([N])[N].[N].[N].[N]\nN (2c) [N][In][N]([In][N])([Ru])[Ru]", "cif_p1": "data_InRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InRuN3\n_chemical_formula_sum 'In1 Ru1 N3'\n_cell_volume 68.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.63 0.5 0.5 1.0\n Ru Ru0 1 0.3 0.0 0.0 1.0\n N N2 1 0.27 0.0 0.5 1.0\n N N3 1 0.27 0.5 0.0 1.0\n N N4 1 0.12 0.5 0.5 1.0\n", "composition": "InN3Ru", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIn\n0.63 0.50 0.50\nRu\n0.30 0.00 0.00\nN\n0.27 0.00 0.50\nN\n0.27 0.50 0.00\nN\n0.12 0.50 0.50", "composition_energy": 0.8619999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08132", "zmatrix": "Zr\nZn 1 3.4\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N][Zr](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) F[Zn].[Zn]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn](F)(F)([O])([O])[N]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZrZnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrZnNOF\n_chemical_formula_sum 'Zr1 Zn1 N1 O1 F1'\n_cell_volume 59.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOZnZr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZr\n0.00 0.00 0.00\nZn\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.372, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08135", "zmatrix": "Be\nAl 1 2.7\nN 1 1.9 2 45\nN 1 1.9 2 45 3 180\nN 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nBe (1b) [N][Be][N].[N].[N]\nN (1c) [Al][N][Al]\nAl (1d) [N][Al]([N])([N])([N])([N])[N]\nN (2e) [Be][N]([Al])([Al])[Be]", "cif_p1": "data_BeAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAlN3\n_chemical_formula_sum 'Be1 Al1 N3'\n_cell_volume 54.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.66 0.0 0.0 1.0\n Al Al1 1 0.66 0.5 0.5 1.0\n N N2 1 0.66 0.0 0.5 1.0\n N N3 1 0.66 0.5 0.0 1.0\n N N4 1 0.16 0.5 0.5 1.0\n", "composition": "AlBeN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nBe\n0.66 0.00 0.00\nAl\n0.66 0.50 0.50\nN\n0.66 0.00 0.50\nN\n0.66 0.50 0.00\nN\n0.16 0.50 0.50", "composition_energy": 0.7969999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08139", "zmatrix": "La\nTa 1 3.4\nO 2 2.2 1 45\nO 2 2.2 1 45 3 159\nO 1 2.1 3 112 4 -111", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [O][Ta]([O])([O])[O]\nO (1b) [La]O[La]([O])([O])([O])[O]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [O][La@]12[Ta]3[La@@]2([Ta]1O3)[O]", "cif_p1": "data_LaTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTaO3\n_chemical_formula_sum 'La1 Ta1 O3'\n_cell_volume 87.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.44 0.5 0.5 1.0\n Ta Ta0 1 0.17 0.0 0.0 1.0\n O O2 1 0.23 0.0 0.5 1.0\n O O3 1 0.23 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "LaO3Ta", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.44 0.50 0.50\nTa\n0.17 0.00 0.00\nO\n0.23 0.00 0.50\nO\n0.23 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.278, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08145", "zmatrix": "Al\nRh 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_AlRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlRhNOF\n_chemical_formula_sum 'Al1 Rh1 N1 O1 F1'\n_cell_volume 65.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFNORh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAl\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7370000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08147", "zmatrix": "Nb\nTl 1 3.9\nS 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nO 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "P4/mmm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Tl]\nS (1c) [Nb]S#[Nb]\nNb (1d) [O][Nb]([S])([S])([O])([O])[O]\nO (2e) [Nb]O[Nb]", "cif_p1": "data_NbTlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTlSO2\n_chemical_formula_sum 'Nb1 Tl1 S1 O2'\n_cell_volume 90.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NbO2STl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nNb\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.1330000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08153", "zmatrix": "Ga\nCo 1 3.0\nN 2 2.0 1 44\nN 2 2.0 1 44 3 168\nO 2 1.7 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N].[O].[O].[O].[O]\nO (1b) [Co]O[Co]\nCo (1b) [N][Co]([O])([O])([N])([N])[N]\nN (2c) [O][Co][N]([Co][O])([Ga])[Ga]", "cif_p1": "data_GaCoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCoN2O\n_chemical_formula_sum 'Ga1 Co1 N2 O1'\n_cell_volume 54.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.18 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "CoGaN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGa\n0.18 0.00 0.00\nCo\n0.50 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.627, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08169", "zmatrix": "Zr\nHg 1 3.4\nO 1 2.2 2 44\nO 1 2.2 2 44 3 -161\nO 2 2.3 3 64 4 -66", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [O][Zr]([O])([O])[O]\nO (1b) [Hg]O[Hg]([O])([O])([O])[O]\nHg (1b) [O][Hg]([O])([O])([O])([O])[O]\nO (2c) [Zr]O[Zr].[O][Hg].[O][Hg]", "cif_p1": "data_ZrHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrHgO3\n_chemical_formula_sum 'Zr1 Hg1 O3'\n_cell_volume 78.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.61 0.0 0.0 1.0\n Hg Hg1 1 0.26 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.79 0.5 0.5 1.0\n", "composition": "HgO3Zr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZr\n0.61 0.00 0.00\nHg\n0.26 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.79 0.50 0.50", "composition_energy": 0.6340000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08174", "zmatrix": "Re\nAs 1 3.1\nN 1 2.0 2 45\nN 1 2.0 2 45 3 -158\nO 1 2.1 3 80 4 -80", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [N][As]([N])[N].[N].[O].[O].[O].[O]\nRe (1b) [N][Re]([O])([O])([N])([N])[N]\nO (1b) [Re]O[Re]\nN (2c) [O][Re][N]([Re][O])([As])[As]", "cif_p1": "data_ReAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAsN2O\n_chemical_formula_sum 'Re1 As1 N2 O1'\n_cell_volume 62.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.45 0.5 0.5 1.0\n As As0 1 0.77 0.0 0.0 1.0\n N N2 1 0.53 0.0 0.5 1.0\n N N3 1 0.53 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AsN2ORe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.45 0.50 0.50\nAs\n0.77 0.00 0.00\nN\n0.53 0.00 0.50\nN\n0.53 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.573, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08178", "zmatrix": "Ti\nRu 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Ru].[Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [O][Ru](F)(F)([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_TiRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiRuO2F\n_chemical_formula_sum 'Ti1 Ru1 O2 F1'\n_cell_volume 68.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RuTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.243, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08189", "zmatrix": "Hf\nSc 1 3.2\nN 2 2.1 1 44\nO 2 2.1 1 43 3 168\nO 2 2.2 4 76 3 -77", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Sc][N]([Sc][O])([Hf])[Hf]\nO (1c) [O][Sc]O[Sc][O].[Hf].[Hf]\nSc (1d) [N][Sc]([O])([O])([O])([O])[N]\nO (1d) [Sc]O[Sc]([O])([O])([N])[N]", "cif_p1": "data_HfScNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfScNO2\n_chemical_formula_sum 'Hf1 Sc1 N1 O2'\n_cell_volume 66.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.2 0.0 0.0 1.0\n Sc Sc1 1 0.53 0.5 0.5 1.0\n N N2 1 0.41 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNO2Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.20 0.00 0.00\nSc\n0.53 0.50 0.50\nN\n0.41 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08193", "zmatrix": "Al\nB 1 3.0\nO 2 1.9 1 43\nO 2 1.3 3 107 1 118\nF 2 1.9 1 44 3 -160", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O][Al](F)(F)[O].[O].[O].[O].[O]\nF (1b) F[Al].[B].[B].[O].[O].[Al]\nO (1c) [B]O[B].[O].[O].[Al].[Al]\nO (1d) [B]=O\nB (1d) [O][B](=O)[O].[F].[F]", "cif_p1": "data_AlBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBO2F\n_chemical_formula_sum 'Al1 B1 O2 F1'\n_cell_volume 46.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.14 0.0 0.0 1.0\n B B1 1 0.57 0.5 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.43 0.0 0.5 1.0\n", "composition": "AlBFO2", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nAl\n0.14 0.00 0.00\nB\n0.57 0.50 0.50\nO\n0.43 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.43 0.00 0.50", "composition_energy": 0.8550000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08202", "zmatrix": "Be\nIr 1 3.1\nS 1 2.1 2 47\nO 1 2.1 2 45 3 162\nO 2 2.4 3 70 4 79", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [S][Be][S].[O].[O]\nS (1b) [O][Ir]S([Ir][O])([Be])[Be]\nO (1c) [O][Ir]O[Ir][O].[Be].[Be]\nO (1d) [Ir]O[Ir]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_BeIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeIrSO2\n_chemical_formula_sum 'Be1 Ir1 S1 O2'\n_cell_volume 76.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.52 0.0 0.0 1.0\n Ir Ir1 1 0.69 0.5 0.5 1.0\n S S2 1 0.51 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.14 0.5 0.5 1.0\n", "composition": "BeIrO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBe\n0.52 0.00 0.00\nIr\n0.69 0.50 0.50\nS\n0.51 0.00 0.50\nO\n0.58 0.50 0.00\nO\n0.14 0.50 0.50", "composition_energy": 0.552, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08205", "zmatrix": "Sr\nHg 1 4.4\nN 1 2.6 2 54\nO 1 2.6 3 89 2 -45\nF 1 2.6 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [O][Sr]F.[N].[N].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHgNOF\n_chemical_formula_sum 'Sr1 Hg1 N1 O1 F1'\n_cell_volume 133.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNOSr", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nSr\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7990000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08212", "zmatrix": "Ta\nAs 1 3.1\nN 1 2.1 2 49\nO 1 2.2 3 88 2 118\nF 1 2.2 4 69 2 45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N][As][N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Ta]1[As][Ta]([As]1)([O])F\nN (1c) [As][N]([Ta])([Ta])[As]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta](F)F", "cif_p1": "data_TaAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAsNOF\n_chemical_formula_sum 'Ta1 As1 N1 O1 F1'\n_cell_volume 71.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.4 0.5 0.5 1.0\n As As0 1 0.15 0.0 0.0 1.0\n N N3 1 0.41 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n F F2 1 0.59 0.0 0.5 1.0\n", "composition": "AsFNOTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.40 0.50 0.50\nAs\n0.15 0.00 0.00\nN\n0.41 0.50 0.00\nO\n0.93 0.50 0.50\nF\n0.59 0.00 0.50", "composition_energy": 0.5690000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08224", "zmatrix": "Y\nCo 1 3.4\nO 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y](F)(F)([O])([O])[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Co].[Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_YCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCoO2F\n_chemical_formula_sum 'Y1 Co1 O2 F1'\n_cell_volume 58.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFO2Y", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nY\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.256, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08232", "zmatrix": "La\nPd 1 4.0\nN 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nN (1b) [La][N][La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LaPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPdNO2\n_chemical_formula_sum 'La1 Pd1 N1 O2'\n_cell_volume 94.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaNO2Pd", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLa\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.254, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08243", "zmatrix": "K\nRh 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N][K].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_KRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRhNOF\n_chemical_formula_sum 'K1 Rh1 N1 O1 F1'\n_cell_volume 73.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKNORh", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.00 0.00 0.00\nRh\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.267, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08245", "zmatrix": "Ta\nV 1 3.5\nN 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[V]\nN (1b) [Ta][N][Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [N][Ta]([O])([O])([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaVNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaVNO2\n_chemical_formula_sum 'Ta1 V1 N1 O2'\n_cell_volume 65.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n V V0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2TaV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.51 0.50 0.50\nV\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28600000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08256", "zmatrix": "Cr\nGe 1 3.0\nN 2 1.9 1 45\nO 2 1.9 1 45 3 159\nO 2 1.8 3 100 4 -100", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N][Cr]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ge][N]([Ge][O])([Cr])[Cr]\nO (1c) [O][Ge]O[Ge][O].[Cr].[Cr]\nGe (1d) [N][Ge]([O])([O])[N].[O].[O]\nO (1d) [N][Ge]([O])([O])[N].[O][Ge]", "cif_p1": "data_CrGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrGeNO2\n_chemical_formula_sum 'Cr1 Ge1 N1 O2'\n_cell_volume 55.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.18 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CrGeNO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.18 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.583, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08266", "zmatrix": "La\nOs 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La](F)(F)(F)(F)([O])([O])([O])([O])([N])([N])[N]\nF (1b) F[Os].[Os]\nN (1c) [Os][N][Os]\nOs (1d) [N][Os](F)(F)([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_LaOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaOsNOF\n_chemical_formula_sum 'La1 Os1 N1 O1 F1'\n_cell_volume 71.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaNOOs", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23299999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08281", "zmatrix": "Ni\nB 1 2.9\nS 2 2.0 1 50\nO 1 2.0 2 44 3 -159\nO 1 2.1 3 63 4 81", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [S][B][S].[O].[O]\nS (1b) [O][Ni]S([Ni][O])([B])[B]\nO (1c) [O][Ni]O[Ni][O].[B].[B]\nO (1d) [Ni]O[Ni]([S])[S]\nNi (1d) [O][Ni]([S])([S])([O])([O])[O]", "cif_p1": "data_NiBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiBSO2\n_chemical_formula_sum 'Ni1 B1 S1 O2'\n_cell_volume 60.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.56 0.5 0.5 1.0\n B B0 1 0.36 0.0 0.0 1.0\n S S2 1 0.31 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "BNiO2S", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.56 0.50 0.50\nB\n0.36 0.00 0.00\nS\n0.31 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.589, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08294", "zmatrix": "Zn\nNi 1 3.0\nS 2 2.5 1 72\nO 2 2.0 1 45 3 -117\nO 2 1.9 3 52 4 96", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O][Zn]([S])([S])[O]\nS (1b) [Zn]S12([Zn])([Ni]O2)[Ni]O1\nO (1c) [O][Ni]O[Ni][O].[Zn].[Zn]\nNi (1d) [O][Ni]1([O])([O])([S])SO1\nO (1d) [S][Ni]1OS1.[O][Ni][O]", "cif_p1": "data_ZnNiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnNiSO2\n_chemical_formula_sum 'Zn1 Ni1 S1 O2'\n_cell_volume 63.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.86 0.0 0.0 1.0\n Ni Ni1 1 0.6 0.5 0.5 1.0\n S S2 1 0.2 0.0 0.5 1.0\n O O3 1 0.67 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n", "composition": "NiO2SZn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.86 0.00 0.00\nNi\n0.60 0.50 0.50\nS\n0.20 0.00 0.50\nO\n0.67 0.50 0.00\nO\n0.11 0.50 0.50", "composition_energy": 0.533, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08298", "zmatrix": "Rb\nPt 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nN 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pt]\nRb (1b) [N][Rb].[N].[N].[N].[N].[N]\nN (1b) [Rb][N][Rb]\nN (2c) [Rb][N][Rb]", "cif_p1": "data_RbPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPtN3\n_chemical_formula_sum 'Rb1 Pt1 N3'\n_cell_volume 83.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3PtRb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.327, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08299", "zmatrix": "Cu\nAs 1 3.0\nN 1 2.0 2 44\nN 1 2.0 2 44 3 163\nO 1 1.9 3 103 4 -102", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [N][As]([N])[N].[N].[O].[O].[O].[O]\nO (1b) [Cu]O[Cu]([N])([N])([N])[N]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) [O][Cu][N]([Cu][O])([As])[As]", "cif_p1": "data_CuAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAsN2O\n_chemical_formula_sum 'Cu1 As1 N2 O1'\n_cell_volume 56.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.5 0.5 0.5 1.0\n As As0 1 0.16 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AsCuN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCu\n0.50 0.50 0.50\nAs\n0.16 0.00 0.00\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.512, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08300", "zmatrix": "Hf\nPb 1 3.5\nS 2 3.3 1 77\nO 1 2.3 2 45 3 128\nO 2 2.3 3 44 4 104", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])[O]\nS (1b) [Hf][S]=[Hf].[O].[O]\nO (1c) [Hf]O[Hf].[O][Pb].[O][Pb]\nPb (1d) [O][Pb]([O])([O])[O]\nO (1d) [Pb]O[Pb]([O])[O].[S].[S]", "cif_p1": "data_HfPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPbSO2\n_chemical_formula_sum 'Hf1 Pb1 S1 O2'\n_cell_volume 99.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.94 0.0 0.0 1.0\n Pb Pb1 1 0.68 0.5 0.5 1.0\n S S2 1 0.17 0.0 0.5 1.0\n O O3 1 0.86 0.5 0.0 1.0\n O O4 1 0.2 0.5 0.5 1.0\n", "composition": "HfO2PbS", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nHf\n0.94 0.00 0.00\nPb\n0.68 0.50 0.50\nS\n0.17 0.00 0.50\nO\n0.86 0.50 0.00\nO\n0.20 0.50 0.50", "composition_energy": 1.129, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08312", "zmatrix": "Nb\nMo 1 3.0\nN 2 2.1 1 46\nN 2 2.1 1 46 3 161\nO 1 1.8 3 107 4 -107", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([N])([N])[N]\nNb (1b) [N][Nb]([O])([O])([N])([N])[N]\nO (1b) [Nb]O[Nb]\nN (2c) [O][Nb][N]([Nb][O])([Mo])[Mo]", "cif_p1": "data_NbMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbMoN2O\n_chemical_formula_sum 'Nb1 Mo1 N2 O1'\n_cell_volume 69.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.52 0.5 0.5 1.0\n Mo Mo0 1 0.33 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "MoN2NbO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.52 0.50 0.50\nMo\n0.33 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.313, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08318", "zmatrix": "Cr\nAg 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nN 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cr]\nN (1b) [Ag][N][Ag]\nAg (1b) [N][Ag]([N])([N])([N])([N])[N]\nN (2c) [Ag][N][Ag]", "cif_p1": "data_CrAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAgN3\n_chemical_formula_sum 'Cr1 Ag1 N3'\n_cell_volume 67.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AgCrN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCr\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.258, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08322", "zmatrix": "Hg\nRu 1 3.9\nS 1 2.3 2 54\nO 1 2.3 3 90 2 -44\nO 1 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Ru]\nS (1b) [Hg]S[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg]([S])([S])([O])([O])[O]", "cif_p1": "data_HgRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRuSO2\n_chemical_formula_sum 'Hg1 Ru1 S1 O2'\n_cell_volume 93.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgO2RuS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nHg\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8350000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08327", "zmatrix": "Y\nGe 1 3.3\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Ge][N][Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge]([O])([O])[O].[N].[O]", "cif_p1": "data_YGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGeNO2\n_chemical_formula_sum 'Y1 Ge1 N1 O2'\n_cell_volume 55.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeNO2Y", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nY\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6400000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08331", "zmatrix": "Ni\nPt 1 3.1\nO 2 2.1 1 43\nO 2 2.1 3 77 1 -77\nF 2 2.1 1 46 4 100", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O][Ni](F)(F)[O]\nF (1b) [O][Pt]F.[O][Pt].[Ni].[Ni]\nO (1c) [O][Pt]O[Pt][O].[Ni].[Ni]\nPt (1d) [O][Pt](F)(F)([O])([O])[O]\nO (1d) [Pt]O[Pt]([O])[O]", "cif_p1": "data_NiPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiPtO2F\n_chemical_formula_sum 'Ni1 Pt1 O2 F1'\n_cell_volume 72.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.28 0.0 0.0 1.0\n Pt Pt1 1 0.52 0.5 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "FNiO2Pt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNi\n0.28 0.00 0.00\nPt\n0.52 0.50 0.50\nO\n0.40 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.265, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08344", "zmatrix": "Zn\nMo 1 3.5\nS 1 2.3 2 42\nO 2 2.2 1 45 3 171\nO 2 1.8 4 101 3 112", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [S][Zn][S].[O].[O]\nS (1b) [O][Mo]S([Mo][O])([Zn])[Zn]\nO (1c) [O][Mo]O[Mo][O].[Zn].[Zn]\nO (1d) O=[Mo]\nMo (1d) [O][Mo]([S])([S])([O])[O]", "cif_p1": "data_ZnMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnMoSO2\n_chemical_formula_sum 'Zn1 Mo1 S1 O2'\n_cell_volume 82.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.16 0.0 0.0 1.0\n Mo Mo1 1 0.52 0.5 0.5 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "MoO2SZn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nZn\n0.16 0.00 0.00\nMo\n0.52 0.50 0.50\nS\n0.32 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.5740000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08348", "zmatrix": "Ca\nIn 1 3.7\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[In].[In]\nN (1c) [In][N][In]\nO (1d) [In]O[In]\nIn (1d) [O][In](F)F.[N].[N].[O]", "cif_p1": "data_CaInNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaInNOF\n_chemical_formula_sum 'Ca1 In1 N1 O1 F1'\n_cell_volume 79.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFInNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.016, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08349", "zmatrix": "Mn\nAl 1 3.2\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Al]\nN (1b) [Mn][N][Mn]\nO (1c) [Mn]O[Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]", "cif_p1": "data_MnAlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAlNO2\n_chemical_formula_sum 'Mn1 Al1 N1 O2'\n_cell_volume 50.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlMnNO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMn\n0.50 0.50 0.50\nAl\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7070000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08357", "zmatrix": "Sr\nBi 1 3.9\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Bi]\nSr (1b) [N][Sr][O].[N].[N].[N].[O]\nO (1b) [Sr]O[Sr]\nN (2c) [Sr][N][Sr]", "cif_p1": "data_SrBiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBiN2O\n_chemical_formula_sum 'Sr1 Bi1 N2 O1'\n_cell_volume 88.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiN2OSr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9510000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08373", "zmatrix": "Ta\nGe 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Ta].[Ta]\nN (1c) [Ta][N][Ta]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaGeNOF\n_chemical_formula_sum 'Ta1 Ge1 N1 O1 F1'\n_cell_volume 71.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeNOTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.639, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08374", "zmatrix": "Sr\nZr 1 3.4\nO 2 2.3 1 44\nO 2 2.3 1 44 3 166\nO 1 2.3 4 68 3 -70", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [O][Zr]([O])([O])[O]\nO (1b) [O][Sr]O[Sr].[O].[O].[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (2c) [Zr]O[Zr].O=[Sr].O=[Sr]", "cif_p1": "data_SrZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZrO3\n_chemical_formula_sum 'Sr1 Zr1 O3'\n_cell_volume 86.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.55 0.5 0.5 1.0\n Zr Zr0 1 0.25 0.0 0.0 1.0\n O O2 1 0.35 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "O3SrZr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.55 0.50 0.50\nZr\n0.25 0.00 0.00\nO\n0.35 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.484, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08377", "zmatrix": "K\nTl 1 4.4\nO 1 2.5 2 54\nO 1 2.5 3 90 2 -45\nF 1 2.5 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KTlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.02\n_cell_length_b 5.02\n_cell_length_c 5.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTlO2F\n_chemical_formula_sum 'K1 Tl1 O2 F1'\n_cell_volume 126.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2Tl", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nK\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8850000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08380", "zmatrix": "Sr\nMg 1 3.6\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nN 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Mg][N][Mg]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_SrMgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgN3\n_chemical_formula_sum 'Sr1 Mg1 N3'\n_cell_volume 72.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MgN3Sr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSr\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.5529999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08382", "zmatrix": "Sc\nGa 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 1 54 4 120", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N][Sc]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) F[Ga].[Ga]\nN (1c) [Ga][N][Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [N][Ga]([O])[N].[O].[F].[F]", "cif_p1": "data_ScGaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGaNOF\n_chemical_formula_sum 'Sc1 Ga1 N1 O1 F1'\n_cell_volume 60.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaNOSc", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSc\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.613, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08385", "zmatrix": "Li\nCd 1 3.3\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nO 1 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cd]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiCdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCdN2O\n_chemical_formula_sum 'Li1 Cd1 N2 O1'\n_cell_volume 53.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CdLiN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.51 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.451, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08389", "zmatrix": "B\nOs 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nOs (1b) [N][Os]([O])([O])([N])([N])[N]\nO (1b) [Os]O[Os]\nN (2c) [Os][N][Os]", "cif_p1": "data_BOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BOsN2O\n_chemical_formula_sum 'B1 Os1 N2 O1'\n_cell_volume 58.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BN2OOs", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nB\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.41500000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08395", "zmatrix": "Sb\nAu 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Sb].[Sb]\nN (1c) [Sb][N][Sb]\nSb (1d) [O][Sb](F)F.[N].[N].[O]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_SbAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbAuNOF\n_chemical_formula_sum 'Sb1 Au1 N1 O1 F1'\n_cell_volume 72.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFNOSb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSb\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.667, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08400", "zmatrix": "Si\nBi 1 3.3\nN 2 2.2 1 43\nO 2 2.2 1 43 3 173\nO 2 2.2 3 74 4 76", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[O].[O].[O].[O].[O].[O].[Si]\nN (1b) [O][Bi][N][Bi][O].[Si].[Si]\nO (1c) [O][Bi]O[Bi][O].[Si].[Si]\nO (1d) [N][Bi]([O])[O].[O][Bi].[N]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_SiBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiBiNO2\n_chemical_formula_sum 'Si1 Bi1 N1 O2'\n_cell_volume 77.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.3 0.0 0.0 1.0\n Bi Bi1 1 0.63 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n", "composition": "BiNO2Si", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSi\n0.30 0.00 0.00\nBi\n0.63 0.50 0.50\nN\n0.48 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.11 0.50 0.50", "composition_energy": 0.8423786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08401", "zmatrix": "Mn\nRu 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Ru].[Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [O][Ru](F)(F)([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_MnRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnRuO2F\n_chemical_formula_sum 'Mn1 Ru1 O2 F1'\n_cell_volume 62.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnO2Ru", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.00 0.00 0.00\nRu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.239, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08403", "zmatrix": "Ca\nBi 1 3.5\nN 2 2.2 1 45\nO 2 2.2 1 46 3 153\nO 2 2.2 3 78 4 80", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N][Ca][N].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Bi][N]([Bi][O])([Ca])[Ca]\nO (1c) [O][Bi](O[Bi]([Ca])[O])[Ca]\nO (1d) [N][Bi]([O])[O].[O][Bi].[N]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_CaBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBiNO2\n_chemical_formula_sum 'Ca1 Bi1 N1 O2'\n_cell_volume 81.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.16 0.0 0.0 1.0\n Bi Bi1 1 0.55 0.5 0.5 1.0\n N N2 1 0.45 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "BiCaNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.16 0.00 0.00\nBi\n0.55 0.50 0.50\nN\n0.45 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.9450000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08406", "zmatrix": "Ta\nIn 1 3.2\nN 1 2.2 2 43\nO 1 2.2 2 43 3 173\nO 2 2.0 3 109 4 -108", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]([O])([O])[N]\nN (1b) [O][In][N]([In][O])([Ta])[Ta]\nO (1c) [Ta]O[Ta].[O][In].[O][In]\nO (1d) [In]O[In]([N])[N].[O].[O]\nIn (1d) [N][In]([O])[O].[N].[O].[O]", "cif_p1": "data_TaInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaInNO2\n_chemical_formula_sum 'Ta1 In1 N1 O2'\n_cell_volume 72.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.18 0.0 0.0 1.0\n In In1 1 0.48 0.5 0.5 1.0\n N N2 1 0.31 0.0 0.5 1.0\n O O3 1 0.31 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "InNO2Ta", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTa\n0.18 0.00 0.00\nIn\n0.48 0.50 0.50\nN\n0.31 0.00 0.50\nO\n0.31 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.869, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08421", "zmatrix": "Zr\nOs 1 3.0\nN 2 2.1 1 46\nO 2 2.1 1 45 3 160\nO 1 1.9 4 106 3 109", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N][Os]([O])([O])[N]\nN (1b) [O][Zr][N]([Zr][O])([Os])[Os]\nO (1c) [O][Zr]1[Os]2O[Os]1[Zr]2[O]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]([N])[N]", "cif_p1": "data_ZrOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrOsNO2\n_chemical_formula_sum 'Zr1 Os1 N1 O2'\n_cell_volume 71.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.46 0.5 0.5 1.0\n Os Os0 1 0.27 0.0 0.0 1.0\n N N2 1 0.29 0.0 0.5 1.0\n O O3 1 0.32 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "NO2OsZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.46 0.50 0.50\nOs\n0.27 0.00 0.00\nN\n0.29 0.00 0.50\nO\n0.32 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.29500000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08423", "zmatrix": "Ni\nMo 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -135\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1b) F[Mo].[Mo]\nN (1c) [Mo][N][Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo](F)(F)([O])([O])[N]", "cif_p1": "data_NiMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiMoNOF\n_chemical_formula_sum 'Ni1 Mo1 N1 O1 F1'\n_cell_volume 65.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 1.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNNiO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNi\n1.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.25, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08425", "zmatrix": "Re\nPt 1 3.4\nN 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pt]\nN (1b) [Re][N][Re]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_RePtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RePtNO2\n_chemical_formula_sum 'Re1 Pt1 N1 O2'\n_cell_volume 58.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2PtRe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.335, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08434", "zmatrix": "Ta\nTl 1 3.5\nN 1 2.1 2 49\nN 1 2.1 2 49 3 136\nO 1 1.9 3 97 4 -97", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Tl]\nTa (1b) [N][Ta]([O])([O])([N])([N])[N]\nO (1b) [Ta]O[Ta]\nN (2c) [O][Ta@]12[N][Ta@]([Tl]1)([Tl]2)[O]", "cif_p1": "data_TaTlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaTlN2O\n_chemical_formula_sum 'Ta1 Tl1 N2 O1'\n_cell_volume 71.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.53 0.5 0.5 1.0\n Tl Tl0 1 0.07 0.0 0.0 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "N2OTaTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTa\n0.53 0.50 0.50\nTl\n0.07 0.00 0.00\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.9590000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08442", "zmatrix": "Zn\nIn 1 3.3\nN 1 2.1 2 49\nN 1 2.1 2 49 3 139\nN 2 2.1 3 57 4 62", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N][Zn]([N])([N])[N]\nN (1b) [In][N][In]([N])[N].[N].[N]\nIn (1b) [N][In]([N])[N].[N].[N].[N]\nN (2c) [N][In][N]([In][N])([Zn])[Zn]", "cif_p1": "data_ZnInN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnInN3\n_chemical_formula_sum 'Zn1 In1 N3'\n_cell_volume 70.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.24 0.0 0.0 1.0\n In In1 1 0.58 0.5 0.5 1.0\n N N2 1 0.26 0.0 0.5 1.0\n N N3 1 0.26 0.5 0.0 1.0\n N N4 1 0.09 0.5 0.5 1.0\n", "composition": "InN3Zn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZn\n0.24 0.00 0.00\nIn\n0.58 0.50 0.50\nN\n0.26 0.00 0.50\nN\n0.26 0.50 0.00\nN\n0.09 0.50 0.50", "composition_energy": 0.9299999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08447", "zmatrix": "Ba\nSr 1 4.2\nN 1 2.6 2 39\nN 1 2.6 2 39 3 175\nN 2 2.2 3 59 4 63", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N]\nSr (1b) [N][Sr][N].[N].[N].[N].[N]\nN (1b) [N][Sr][N][Sr].[N].[N].[N]\nN (2c) [N][Sr][N]([Sr][N])([Ba])[Ba]", "cif_p1": "data_BaSrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrN3\n_chemical_formula_sum 'Ba1 Sr1 N3'\n_cell_volume 100.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.27 0.0 0.0 1.0\n Sr Sr1 1 0.84 0.5 0.5 1.0\n N N2 1 0.54 0.0 0.5 1.0\n N N3 1 0.54 0.5 0.0 1.0\n N N4 1 0.36 0.5 0.5 1.0\n", "composition": "BaN3Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.27 0.00 0.00\nSr\n0.84 0.50 0.50\nN\n0.54 0.00 0.50\nN\n0.54 0.50 0.00\nN\n0.36 0.50 0.50", "composition_energy": 0.8059999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08449", "zmatrix": "Mg\nTl 1 3.5\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nMg (1a) [O][Mg][O].[O].[O].[O].[O]\nTl (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nO (3d) [Mg]O[Mg]", "cif_p1": "data_MgTlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTlO3\n_chemical_formula_sum 'Mg1 Tl1 O3'\n_cell_volume 63.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgO3Tl", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9710000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08454", "zmatrix": "Cr\nCo 1 3.3\nO 2 1.9 1 54\nO 2 1.9 3 90 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Co].[Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_CrCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCoO2F\n_chemical_formula_sum 'Cr1 Co1 O2 F1'\n_cell_volume 56.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoCrFO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.199, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08455", "zmatrix": "K\nMn 1 3.4\nN 2 2.0 1 52\nO 2 2.0 1 51 3 128\nO 2 1.8 3 95 4 -96", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [K][N]([Mn])([Mn])[K]\nO (1c) [K]O[Mn]O[Mn]O[K]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]", "cif_p1": "data_KMnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnNO2\n_chemical_formula_sum 'K1 Mn1 N1 O2'\n_cell_volume 59.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.01 0.0 0.0 1.0\n Mn Mn1 1 0.53 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "KMnNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.01 0.00 0.00\nMn\n0.53 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.237, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08460", "zmatrix": "Tl\nCd 1 3.5\nS 2 2.5 1 65\nO 1 2.3 2 45 3 -143\nO 3 2.3 1 45 4 -83", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O][Cd]([S])([S])[O]\nS (1b) [Cd]S[Cd].[O][Tl].[O][Tl]\nO (1c) [O][Tl]O[Tl][O].[Cd].[Cd]\nTl (1d) [O][Tl]([O])[O].[O]\nO (1d) [Tl]O[Tl]([O])[O].[S].[S]", "cif_p1": "data_TlCdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCdSO2\n_chemical_formula_sum 'Tl1 Cd1 S1 O2'\n_cell_volume 96.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.56 0.5 0.5 1.0\n Cd Cd0 1 0.27 0.0 0.0 1.0\n S S2 1 0.03 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "CdO2STl", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nTl\n0.56 0.50 0.50\nCd\n0.27 0.00 0.00\nS\n0.03 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 1.302, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08464", "zmatrix": "Ni\nSn 1 3.2\nS 1 2.2 2 51\nO 2 2.2 1 44 3 -156\nO 2 2.0 4 99 3 117", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O][Ni]([S])([S])[O]\nS (1b) [O][Sn]S([Sn][O])([Ni])[Ni]\nO (1c) [O][Sn]O[Sn][O].[Ni].[Ni]\nSn (1d) [O][Sn]([O])([O])[O].[S].[S]\nO (1d) [Sn]O[Sn]([S])[S]", "cif_p1": "data_NiSnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSnSO2\n_chemical_formula_sum 'Ni1 Sn1 S1 O2'\n_cell_volume 84.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.32 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n S S2 1 0.24 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "NiO2SSn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNi\n0.32 0.00 0.00\nSn\n0.50 0.50 0.50\nS\n0.24 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.976, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08472", "zmatrix": "Cr\nBi 1 3.1\nN 1 2.2 2 45\nN 1 2.2 2 45 3 163\nO 2 2.0 3 106 4 -106", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N][Cr]([N])([N])[N]\nO (1b) [N][Bi]([N])[N].[O][Bi].[N]\nBi (1b) [N][Bi]([O])[N].[N].[N].[O]\nN (2c) [O][Bi][N]([Bi][O])([Cr])[Cr]", "cif_p1": "data_CrBiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrBiN2O\n_chemical_formula_sum 'Cr1 Bi1 N2 O1'\n_cell_volume 79.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.32 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "BiCrN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCr\n0.32 0.00 0.00\nBi\n0.50 0.50 0.50\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.7310000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08476", "zmatrix": "Cd\nRe 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cd]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_CdReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdReN3\n_chemical_formula_sum 'Cd1 Re1 N3'\n_cell_volume 60.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CdN3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCd\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.5010000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08478", "zmatrix": "Zn\nIr 1 4.0\nN 2 2.0 1 48\nN 2 2.0 3 85 1 -33\nN 1 1.9 3 39 4 52", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [N][Ir]([N])([N])[N]\nZn (1b) [N][Zn][N].[N].[N].[N].[N]\nN (1b) [Zn][N][Zn].[N].[N].[N].[N]\nN (2c) [N][Zn]1[Ir]2[N][Ir]1[Zn]2[N]", "cif_p1": "data_ZnIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnIrN3\n_chemical_formula_sum 'Zn1 Ir1 N3'\n_cell_volume 58.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.89 0.5 0.5 1.0\n Ir Ir0 1 0.13 0.0 0.0 1.0\n N N2 1 0.28 0.0 0.5 1.0\n N N3 1 0.28 0.5 0.0 1.0\n N N4 1 0.41 0.5 0.5 1.0\n", "composition": "IrN3Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.89 0.50 0.50\nIr\n0.13 0.00 0.00\nN\n0.28 0.00 0.50\nN\n0.28 0.50 0.00\nN\n0.41 0.50 0.50", "composition_energy": 0.404, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08481", "zmatrix": "Ca\nAu 1 3.4\nN 2 2.1 1 58\nN 2 2.1 1 58 3 111\nO 3 2.1 4 45 1 57", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N][Au]([N])([N])[N]\nO (1b) [Ca]O[Ca].[N].[N].[N].[N]\nCa (1b) [O][Ca][O].[N].[N].[N].[N]\nN (2c) [Au][N][Au]([Ca][O])[Ca][O]", "cif_p1": "data_CaAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAuN2O\n_chemical_formula_sum 'Ca1 Au1 N2 O1'\n_cell_volume 75.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.68 0.5 0.5 1.0\n Au Au0 1 0.27 0.0 0.0 1.0\n N N2 1 0.19 0.0 0.5 1.0\n N N3 1 0.19 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "AuCaN2O", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.68 0.50 0.50\nAu\n0.27 0.00 0.00\nN\n0.19 0.00 0.50\nN\n0.19 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 0.475, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08488", "zmatrix": "V\nRe 1 2.8\nN 2 2.0 1 47\nN 2 2.0 1 47 3 153\nO 1 1.7 3 108 4 -107", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [N][Re](=[N])([N])[N]\nV (1b) [N][V]([O])([O])([N])([N])[N]\nO (1b) [V]O[V]\nN (2c) [O][V][N]([V][O])([Re])[Re]", "cif_p1": "data_VReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VReN2O\n_chemical_formula_sum 'V1 Re1 N2 O1'\n_cell_volume 61.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.47 0.5 0.5 1.0\n Re Re0 1 0.33 0.0 0.0 1.0\n N N2 1 0.32 0.0 0.5 1.0\n N N3 1 0.32 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "N2OReV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.47 0.50 0.50\nRe\n0.33 0.00 0.00\nN\n0.32 0.00 0.50\nN\n0.32 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.28, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08493", "zmatrix": "K\nHg 1 3.9\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Hg]\nO (1b) [K]O[K]\nK (1b) [O][K].[N].[N].[N].[N].[O]\nN (2c) [K][N][K]", "cif_p1": "data_KHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KHgN2O\n_chemical_formula_sum 'K1 Hg1 N2 O1'\n_cell_volume 93.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "HgKN2O", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6180000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08494", "zmatrix": "Mn\nRh 1 3.0\nO 2 2.0 1 44\nO 2 2.0 1 44 3 168\nO 2 2.0 4 78 3 -79", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [O][Mn]([O])([O])[O].[O].[O].[O].[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]([O])([O])([O])[O]\nO (2c) [O][Rh]O[Rh][O].[Mn].[Mn]", "cif_p1": "data_MnRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnRhO3\n_chemical_formula_sum 'Mn1 Rh1 O3'\n_cell_volume 62.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.25 0.0 0.0 1.0\n Rh Rh1 1 0.53 0.5 0.5 1.0\n O O2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "MnO3Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.25 0.00 0.00\nRh\n0.53 0.50 0.50\nO\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.246, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08498", "zmatrix": "Cu\nRh 1 3.1\nS 1 2.2 2 51\nO 1 2.1 2 45 3 145\nO 2 1.9 4 99 3 116", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O][Cu]([S])([S])[O]\nS (1b) [O][Rh@]12[Cu]3[S@]42[Cu]1[Rh@@]34[O]\nO (1c) [O][Rh]1[Cu]2O[Cu]1[Rh]2[O]\nRh (1d) [O][Rh]([S])([S])([O])([O])[O]\nO (1d) [Rh]O[Rh]([S])[S]", "cif_p1": "data_CuRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuRhSO2\n_chemical_formula_sum 'Cu1 Rh1 S1 O2'\n_cell_volume 78.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.4 0.0 0.0 1.0\n Rh Rh1 1 0.49 0.5 0.5 1.0\n S S2 1 0.25 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "CuO2RhS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCu\n0.40 0.00 0.00\nRh\n0.49 0.50 0.50\nS\n0.25 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.452, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08500", "zmatrix": "Mg\nGa 1 3.5\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nN 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ga]\nN (1b) [Mg][N][Mg]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_MgGaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgGaN3\n_chemical_formula_sum 'Mg1 Ga1 N3'\n_cell_volume 66.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GaMgN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7329999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08508", "zmatrix": "Sr\nPd 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[Sr].[Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [O][Sr]F.[O].[O].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPdO2F\n_chemical_formula_sum 'Sr1 Pd1 O2 F1'\n_cell_volume 99.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PdSr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.45299999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08514", "zmatrix": "V\nCd 1 3.3\nN 1 2.0 2 47\nO 1 1.9 3 99 2 124\nF 1 2.0 4 88 2 45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N][Cd][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][V]1[Cd][V]([Cd]1)([O])F\nN (1c) [O][V][N]([V][O])([Cd])[Cd]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCdNOF\n_chemical_formula_sum 'V1 Cd1 N1 O1 F1'\n_cell_volume 65.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.45 0.5 0.5 1.0\n Cd Cd0 1 0.02 0.0 0.0 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "CdFNOV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.45 0.50 0.50\nCd\n0.02 0.00 0.00\nN\n0.37 0.50 0.00\nO\n0.91 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.423, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08515", "zmatrix": "In\nTe 1 4.6\nS 2 2.5 1 43\nO 2 2.3 3 91 1 -45\nO 2 2.8 3 68 1 48", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[In]\nS (1b) [Te]S[Te].[O].[O].[In].[In].[In].[In]\nO (1c) [O][Te]O[Te][O].[In].[In]\nO (1d) O=[Te]\nTe (1d) [O][Te][O].[O].[S].[S]", "cif_p1": "data_InTeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InTeSO2\n_chemical_formula_sum 'In1 Te1 S1 O2'\n_cell_volume 101.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.05 0.0 0.0 1.0\n Te Te1 1 0.74 0.5 0.5 1.0\n S S2 1 0.53 0.0 0.5 1.0\n O O3 1 0.77 0.5 0.0 1.0\n O O4 1 0.14 0.5 0.5 1.0\n", "composition": "InO2STe", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nIn\n0.05 0.00 0.00\nTe\n0.74 0.50 0.50\nS\n0.53 0.00 0.50\nO\n0.77 0.50 0.00\nO\n0.14 0.50 0.50", "composition_energy": 1.391, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08525", "zmatrix": "Zn\nCd 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cd]\nZn (1b) [N][Zn]([O])([O])([N])([N])[N]\nO (1b) [Zn]O[Zn]\nN (2c) [Zn][N][Zn]", "cif_p1": "data_ZnCdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCdN2O\n_chemical_formula_sum 'Zn1 Cd1 N2 O1'\n_cell_volume 60.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdN2OZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.51 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.55, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08529", "zmatrix": "Zn\nSn 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Sn].[Sn]\nN (1c) [Sn][N][Sn]\nSn (1d) [N][Sn](F)([O])[N].[O].[F]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_ZnSnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSnNOF\n_chemical_formula_sum 'Zn1 Sn1 N1 O1 F1'\n_cell_volume 72.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSnZn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZn\n0.00 0.00 0.00\nSn\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8700000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08530", "zmatrix": "Rb\nCa 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[Rb].[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbCaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCaO2F\n_chemical_formula_sum 'Rb1 Ca1 O2 F1'\n_cell_volume 101.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Ca Ca0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFO2Rb", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nRb\n0.51 0.50 0.50\nCa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.44799999999999995, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08538", "zmatrix": "Ag\nOs 1 3.3\nO 2 2.0 1 53\nO 2 2.0 1 53 3 125\nO 3 2.1 4 46 1 65", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [O][Os]([O])([O])[O]\nO (1b) [Ag]O[Ag].[O].[O].[O].[O]\nAg (1b) [O][Ag][O].[O].[O].[O].[O]\nO (2c) [O][Ag]1[Os]2O[Os]1[Ag]2[O]", "cif_p1": "data_AgOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgOsO3\n_chemical_formula_sum 'Ag1 Os1 O3'\n_cell_volume 67.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.69 0.5 0.5 1.0\n Os Os0 1 0.29 0.0 0.0 1.0\n O O2 1 0.28 0.0 0.5 1.0\n O O3 1 0.28 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "AgO3Os", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.69 0.50 0.50\nOs\n0.29 0.00 0.00\nO\n0.28 0.00 0.50\nO\n0.28 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 0.253, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08541", "zmatrix": "La\nNi 1 3.3\nN 2 2.2 1 49\nO 2 2.3 1 44 3 155\nO 1 2.2 3 63 4 75", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N][Ni]([O])([O])[N]\nN (1b) [O][La][N]([La][O])([Ni])[Ni]\nO (1c) [O][La][La][O].[Ni]O[Ni]\nO (1d) [La]O[La]([O])([O])([N])[N]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LaNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaNiNO2\n_chemical_formula_sum 'La1 Ni1 N1 O2'\n_cell_volume 88.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.54 0.5 0.5 1.0\n Ni Ni0 1 0.3 0.0 0.0 1.0\n N N2 1 0.28 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "LaNNiO2", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.54 0.50 0.50\nNi\n0.30 0.00 0.00\nN\n0.28 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.221, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08545", "zmatrix": "La\nRh 1 3.9\nN 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nN (1b) [La][N][La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LaRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaRhNO2\n_chemical_formula_sum 'La1 Rh1 N1 O2'\n_cell_volume 93.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaNO2Rh", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08550", "zmatrix": "Li\nTl 1 3.3\nO 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li]O[Li]", "cif_p1": "data_LiTlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTlO3\n_chemical_formula_sum 'Li1 Tl1 O3'\n_cell_volume 53.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiO3Tl", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.51 0.50 0.50\nTl\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8850000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08565", "zmatrix": "Rb\nBa 1 3.9\nO 1 2.2 2 55\nO 1 2.2 2 55 3 120\nO 1 2.2 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nRb (1a) [O][Rb].[O].[O].[O].[O].[O]\nBa (1b) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Rb]O[Rb]", "cif_p1": "data_RbBaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBaO3\n_chemical_formula_sum 'Rb1 Ba1 O3'\n_cell_volume 90.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Ba Ba0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO3Rb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.50 0.50 0.50\nBa\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5840000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08566", "zmatrix": "Co\nMo 1 3.3\nN 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nF 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N][Mo]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Co].[Co]\nN (1c) [Co][N][Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co](F)(F)([O])([O])[N]", "cif_p1": "data_CoMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoMoNOF\n_chemical_formula_sum 'Co1 Mo1 N1 O1 F1'\n_cell_volume 54.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFMoNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCo\n0.50 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.249, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08567", "zmatrix": "Ti\nGa 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Ga].[Ga]\nN (1c) [Ga][N][Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [N][Ga]([O])[N].[O].[F].[F]", "cif_p1": "data_TiGaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaNOF\n_chemical_formula_sum 'Ti1 Ga1 N1 O1 F1'\n_cell_volume 59.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaNOTi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.611, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08569", "zmatrix": "Te\nAu 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Au].[Au]\nN (1c) [Au][N][Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au](F)(F)([O])([O])[N]", "cif_p1": "data_TeAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeAuNOF\n_chemical_formula_sum 'Te1 Au1 N1 O1 F1'\n_cell_volume 77.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFNOTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTe\n0.00 0.00 0.00\nAu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6160000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08571", "zmatrix": "Li\nHg 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Hg]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHgN2O\n_chemical_formula_sum 'Li1 Hg1 N2 O1'\n_cell_volume 60.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgLiN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLi\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6080000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08574", "zmatrix": "Na\nZr 1 3.4\nN 2 2.1 1 45\nO 1 2.1 2 44 3 -178\nO 1 2.1 3 57 4 76", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N][Zr]([O])([O])[N]\nN (1b) [Zr]N=[Zr].[O][Na].[O][Na]\nO (1c) [O][Na].[O][Na].[O].[Zr].[Zr]\nO (1d) [Na]O[Na].[N].[N].[O].[O]\nNa (1d) [O][Na].[N].[N].[O].[O].[O]", "cif_p1": "data_NaZrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaZrNO2\n_chemical_formula_sum 'Na1 Zr1 N1 O2'\n_cell_volume 67.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.67 0.5 0.5 1.0\n Zr Zr0 1 0.22 0.0 0.0 1.0\n N N2 1 0.35 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "NNaO2Zr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.67 0.50 0.50\nZr\n0.22 0.00 0.00\nN\n0.35 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.28800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08580", "zmatrix": "Be\nCu 1 3.0\nN 1 1.7 2 54\nN 1 1.7 2 54 3 121\nN 1 1.7 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N][Cu]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Be][N][Be]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (2c) [Be][N][Be]", "cif_p1": "data_BeCuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.49\n_cell_length_b 3.49\n_cell_length_c 3.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCuN3\n_chemical_formula_sum 'Be1 Cu1 N3'\n_cell_volume 42.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "BeCuN3", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.29700000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08587", "zmatrix": "Re\nPd 1 3.1\nO 2 2.1 1 43\nO 2 2.1 1 43 3 176\nO 2 2.1 4 76 3 -77", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O][Re]([O])([O])[O]\nPd (1b) [O][Pd]([O])([O])([O])([O])[O]\nO (1b) [Pd]O[Pd]([O])([O])([O])[O]\nO (2c) [O][Pd]O[Pd][O].[Re].[Re]", "cif_p1": "data_RePdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RePdO3\n_chemical_formula_sum 'Re1 Pd1 O3'\n_cell_volume 68.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.25 0.0 0.0 1.0\n Pd Pd1 1 0.52 0.5 0.5 1.0\n O O2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O3PdRe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRe\n0.25 0.00 0.00\nPd\n0.52 0.50 0.50\nO\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.294, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08590", "zmatrix": "Cs\nY 1 4.3\nS 1 2.5 2 54\nO 1 2.5 3 90 2 -44\nO 1 2.5 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Y]\nS (1b) [Cs]S[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[S].[S]", "cif_p1": "data_CsYSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsYSO2\n_chemical_formula_sum 'Cs1 Y1 S1 O2'\n_cell_volume 121.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Y Y0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsO2SY", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nCs\n0.50 0.50 0.50\nY\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.511, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08600", "zmatrix": "Ga\nW 1 3.1\nO 1 2.0 2 44\nO 1 2.0 2 44 3 163\nO 1 2.1 3 77 4 77", "atoms_params": {}, "local_env": "P4mm\nW (1a) [O][W]([O])([O])[O].[O].[O].[O].[O]\nGa (1b) [O][Ga]([O])[O].[O].[O].[O]\nO (1b) [O][Ga]([O])[O].[O][Ga].[O]\nO (2c) [O][Ga]O[Ga][O].[W].[W]", "cif_p1": "data_GaWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaWO3\n_chemical_formula_sum 'Ga1 W1 O3'\n_cell_volume 59.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.61 0.5 0.5 1.0\n W W0 1 0.26 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n", "composition": "GaO3W", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.61 0.50 0.50\nW\n0.26 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.09 0.50 0.50", "composition_energy": 0.6620000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08601", "zmatrix": "Cr\nAu 1 3.1\nS 1 2.4 2 59\nO 2 2.2 1 45 3 -141\nO 3 2.2 2 51 4 -85", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr]([S])([S])[O]\nS (1b) [O][Au@]12[Cr]3[S@]42[Cr]1[Au@@]34[O]\nO (1c) [O][Au]O[Au][O].[Cr].[Cr]\nO (1d) [Au]O[Au]([S])([S])([O])[O]\nAu (1d) [O][Au]([S])([S])([O])([O])[O]", "cif_p1": "data_CrAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAuSO2\n_chemical_formula_sum 'Cr1 Au1 S1 O2'\n_cell_volume 81.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.37 0.0 0.0 1.0\n Au Au1 1 0.53 0.5 0.5 1.0\n S S2 1 0.12 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AuCrO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCr\n0.37 0.00 0.00\nAu\n0.53 0.50 0.50\nS\n0.12 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.448, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08602", "zmatrix": "La\nMo 1 3.3\nO 2 2.2 1 47\nO 2 2.2 1 47 3 -151\nO 2 1.9 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [O][Mo@]12O[Mo@@]3([La]1[La]23)[O]", "cif_p1": "data_LaMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMoO3\n_chemical_formula_sum 'La1 Mo1 O3'\n_cell_volume 87.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.77 0.0 0.0 1.0\n Mo Mo1 1 0.58 0.5 0.5 1.0\n O O2 1 0.58 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "LaMoO3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.77 0.00 0.00\nMo\n0.58 0.50 0.50\nO\n0.58 0.00 0.50\nO\n0.58 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.253, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08609", "zmatrix": "Al\nSn 1 3.1\nN 1 2.0 2 47\nN 1 2.0 2 47 3 150\nO 1 2.1 4 83 3 -83", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N][Sn]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Al]O[Al]\nAl (1b) [N][Al]([O])([O])([N])([N])[N]\nN (2c) [O][Al][N]([Al][O])([Sn])[Sn]", "cif_p1": "data_AlSnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSnN2O\n_chemical_formula_sum 'Al1 Sn1 N2 O1'\n_cell_volume 60.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.53 0.5 0.5 1.0\n Sn Sn0 1 0.19 0.0 0.0 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AlN2OSn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.53 0.50 0.50\nSn\n0.19 0.00 0.00\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.27, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08618", "zmatrix": "Mn\nBe 1 3.1\nN 2 1.8 1 55\nO 2 1.8 1 55 3 120\nF 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "Pmmm\nMn (1a) [N][Mn]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1d) [Be]F.[Be]\nN (1f) [Be][N][Be]\nO (1g) [Be]O[Be]\nBe (1h) [O][Be]F.[N].[N].[O].[F]", "cif_p1": "data_MnBeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnBeNOF\n_chemical_formula_sum 'Mn1 Be1 N1 O1 F1'\n_cell_volume 45.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFMnNO", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nMn\n0.00 0.00 0.00\nBe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.277, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08625", "zmatrix": "Fe\nSb 1 3.3\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sb]\nN (1b) [Fe][N][Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]", "cif_p1": "data_FeSbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSbNO2\n_chemical_formula_sum 'Fe1 Sb1 N1 O2'\n_cell_volume 55.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeNO2Sb", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.651, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08629", "zmatrix": "Tl\nCu 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Cu].[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu](F)(F)([O])([O])[O]", "cif_p1": "data_TlCuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCuO2F\n_chemical_formula_sum 'Tl1 Cu1 O2 F1'\n_cell_volume 64.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFO2Tl", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTl\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8550000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08633", "zmatrix": "Bi\nB 1 3.3\nN 2 2.0 1 45\nO 2 1.4 3 106 1 127\nF 2 1.9 1 47 4 -71", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N][Bi](F)[N].[N].[N].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Bi].[B].[B].[Bi]\nN (1c) [B][N]([Bi])([Bi])[B].[O].[O]\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_BiBNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiBNOF\n_chemical_formula_sum 'Bi1 B1 N1 O1 F1'\n_cell_volume 54.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.06 0.0 0.0 1.0\n B B1 1 0.59 0.5 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "BBiFNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nBi\n0.06 0.00 0.00\nB\n0.59 0.50 0.50\nN\n0.45 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.877, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08637", "zmatrix": "Zn\nRu 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]\nN (1b) [Ru][N][Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_ZnRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnRuNO2\n_chemical_formula_sum 'Zn1 Ru1 N1 O2'\n_cell_volume 59.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RuZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.369, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08645", "zmatrix": "Ba\nHf 1 4.3\nS 1 2.5 2 54\nO 1 2.5 2 54 3 121\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Hf]\nS (1b) [Ba]S[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[S].[S]", "cif_p1": "data_BaHfSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.97\n_cell_length_b 4.97\n_cell_length_c 4.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHfSO2\n_chemical_formula_sum 'Ba1 Hf1 S1 O2'\n_cell_volume 122.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Hf Hf0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaHfO2S", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nBa\n0.51 0.50 0.50\nHf\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8300000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08651", "zmatrix": "Te\nAs 1 3.2\nN 2 2.0 1 45\nN 2 2.0 1 45 3 158\nO 2 1.8 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [N][Te][N].[N].[N].[O].[O].[O].[O]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [O][As][N]([As][O])([Te])[Te]", "cif_p1": "data_TeAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeAsN2O\n_chemical_formula_sum 'Te1 As1 N2 O1'\n_cell_volume 63.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.17 0.0 0.0 1.0\n As As1 1 0.54 0.5 0.5 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AsN2OTe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTe\n0.17 0.00 0.00\nAs\n0.54 0.50 0.50\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.905, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08655", "zmatrix": "Ca\nSi 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 -122\nO 1 2.0 3 47 4 -56", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N][Si]([N])([N])[N]\nO (1b) [N][Ca]O[Ca].[N].[N].[N]\nCa (1b) [O][Ca][O].[N].[N].[N].[N]\nN (2c) [O][Ca][N]([Ca][O])([Si])[Si]", "cif_p1": "data_CaSiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSiN2O\n_chemical_formula_sum 'Ca1 Si1 N2 O1'\n_cell_volume 67.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.09 0.5 0.5 1.0\n Si Si0 1 0.57 0.0 0.0 1.0\n N N2 1 0.57 0.0 0.5 1.0\n N N3 1 0.57 0.5 0.0 1.0\n O O4 1 0.59 0.5 0.5 1.0\n", "composition": "CaN2OSi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.09 0.50 0.50\nSi\n0.57 0.00 0.00\nN\n0.57 0.00 0.50\nN\n0.57 0.50 0.00\nO\n0.59 0.50 0.50", "composition_energy": 0.571378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08660", "zmatrix": "Pt\nRh 1 3.6\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Rh]\nF (1b) F[Pt].[Pt]\nN (1c) [Pt][N][Pt]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_PtRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtRhNOF\n_chemical_formula_sum 'Pt1 Rh1 N1 O1 F1'\n_cell_volume 68.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPtRh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nPt\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.312, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08661", "zmatrix": "Ca\nHf 1 3.5\nS 1 3.1 2 79\nO 2 2.3 1 43 3 121\nO 1 2.2 3 46 4 102", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])[O]\nS (1b) [O][Ca]S([Ca][O])([Hf])[Hf]\nO (1c) [Hf]O[Hf].[O][Ca].[O][Ca]\nO (1d) [O][Ca]O[Ca][S].[O].[S]\nCa (1d) [O][Ca][O].[O].[O]", "cif_p1": "data_CaHfSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaHfSO2\n_chemical_formula_sum 'Ca1 Hf1 S1 O2'\n_cell_volume 91.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.61 0.5 0.5 1.0\n Hf Hf0 1 0.91 0.0 0.0 1.0\n S S2 1 0.13 0.0 0.5 1.0\n O O3 1 0.76 0.5 0.0 1.0\n O O4 1 0.13 0.5 0.5 1.0\n", "composition": "CaHfO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.61 0.50 0.50\nHf\n0.91 0.00 0.00\nS\n0.13 0.00 0.50\nO\n0.76 0.50 0.00\nO\n0.13 0.50 0.50", "composition_energy": 0.7040000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08663", "zmatrix": "Hf\nTa 1 3.1\nN 2 2.1 1 43\nN 2 2.1 1 43 3 178\nO 1 1.9 3 105 4 -105", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])[N]\nO (1b) [Hf]O[Hf]([N])([N])([N])[N]\nHf (1b) [N][Hf]([O])([O])([N])([N])[N]\nN (2c) [O][Hf][N]([Hf][O])([Ta])[Ta]", "cif_p1": "data_HfTaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTaN2O\n_chemical_formula_sum 'Hf1 Ta1 N2 O1'\n_cell_volume 70.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Ta Ta0 1 0.24 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "HfN2OTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.51 0.50 0.50\nTa\n0.24 0.00 0.00\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.35100000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08665", "zmatrix": "Ti\nPt 1 3.1\nN 1 2.1 2 43\nO 1 1.8 3 106 2 109\nF 1 2.0 4 79 2 45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N][Pt][N].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Ti]1[Pt][Ti]([Pt]1)([O])F\nN (1c) [O][Ti][N]([Ti][O])([Pt])[Pt]\nTi (1d) [N][Ti](F)(F)([O])([O])[N]\nO (1d) [Ti]O[Ti](F)F", "cif_p1": "data_TiPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPtNOF\n_chemical_formula_sum 'Ti1 Pt1 N1 O1 F1'\n_cell_volume 64.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.48 0.5 0.5 1.0\n Pt Pt0 1 0.16 0.0 0.0 1.0\n N N3 1 0.33 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n F F2 1 0.57 0.0 0.5 1.0\n", "composition": "FNOPtTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.48 0.50 0.50\nPt\n0.16 0.00 0.00\nN\n0.33 0.50 0.00\nO\n0.93 0.50 0.50\nF\n0.57 0.00 0.50", "composition_energy": 0.276, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08666", "zmatrix": "Mn\nAu 1 3.2\nN 2 3.0 1 88\nN 3 2.8 2 62 1 89\nN 2 1.9 3 41 4 -53", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N][Mn]([N])([N])[N]\nN (1b) [Au][N][Au].[N].[N].[N].[N]\nAu (1b) [N][Au][N].[N].[N].[N].[N]\nN (2c) [Mn][N][Mn].[N][Au].[N][Au]", "cif_p1": "data_MnAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAuN3\n_chemical_formula_sum 'Mn1 Au1 N3'\n_cell_volume 63.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.03 0.0 0.0 1.0\n Au Au1 1 0.42 0.5 0.5 1.0\n N N2 1 0.99 0.0 0.5 1.0\n N N3 1 0.99 0.5 0.0 1.0\n N N4 1 0.9 0.5 0.5 1.0\n", "composition": "AuMnN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.03 0.00 0.00\nAu\n0.42 0.50 0.50\nN\n0.99 0.00 0.50\nN\n0.99 0.50 0.00\nN\n0.90 0.50 0.50", "composition_energy": 0.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08675", "zmatrix": "Bi\nMo 1 3.2\nN 2 2.2 1 46\nN 2 2.2 1 46 3 -156\nO 1 2.3 3 68 4 -70", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([N])([N])[N]\nO (1b) [Bi]O[Bi]([N])[N].[N].[N]\nBi (1b) [N][Bi]([O])[O].[N].[N].[N]\nN (2c) [O][Bi][N]([Bi][O])([Mo])[Mo]", "cif_p1": "data_BiMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiMoN2O\n_chemical_formula_sum 'Bi1 Mo1 N2 O1'\n_cell_volume 79.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.16 0.5 0.5 1.0\n Mo Mo0 1 0.4 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.69 0.5 0.5 1.0\n", "composition": "BiMoN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBi\n0.16 0.50 0.50\nMo\n0.40 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.69 0.50 0.50", "composition_energy": 0.772, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08679", "zmatrix": "Li\nW 1 2.8\nN 1 1.8 2 49\nN 1 1.8 2 49 3 140\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([O])([O])([N])([N])[N].[O].[O]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Li][N]([W])([W])[Li]", "cif_p1": "data_LiWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 3.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiWN2O\n_chemical_formula_sum 'Li1 W1 N2 O1'\n_cell_volume 47.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.57 0.5 0.5 1.0\n W W0 1 0.29 0.0 0.0 1.0\n N N2 1 0.57 0.0 0.5 1.0\n N N3 1 0.57 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "LiN2OW", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nLi\n0.57 0.50 0.50\nW\n0.29 0.00 0.00\nN\n0.57 0.00 0.50\nN\n0.57 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.29000000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08680", "zmatrix": "Zr\nRe 1 3.0\nN 2 2.1 1 46\nN 2 2.1 1 46 3 157\nO 1 1.9 3 109 4 -108", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [N][Re]([N])([N])[N]\nZr (1b) [N][Zr]([O])([O])([N])([N])[N]\nO (1b) [Zr]O[Zr]([N])([N])([N])[N]\nN (2c) [O][Zr][N]([Zr][O])([Re])[Re]", "cif_p1": "data_ZrReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrReN2O\n_chemical_formula_sum 'Zr1 Re1 N2 O1'\n_cell_volume 69.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.31 0.0 0.0 1.0\n N N2 1 0.34 0.0 0.5 1.0\n N N3 1 0.34 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "N2OReZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.51 0.50 0.50\nRe\n0.31 0.00 0.00\nN\n0.34 0.00 0.50\nN\n0.34 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.333, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08682", "zmatrix": "Zn\nNi 1 3.3\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ni]\nZn (1b) [N][Zn]([O])([O])([N])([N])[N]\nO (1b) [Zn]O[Zn]\nN (2c) [Zn][N][Zn]", "cif_p1": "data_ZnNiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnNiN2O\n_chemical_formula_sum 'Zn1 Ni1 N2 O1'\n_cell_volume 56.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "N2NiOZn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.51 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.337, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08687", "zmatrix": "K\nPd 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPdO2F\n_chemical_formula_sum 'K1 Pd1 O2 F1'\n_cell_volume 99.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2Pd", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.253, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08689", "zmatrix": "Tl\nAg 1 3.8\nN 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ag]\nN (1b) [Tl][N][Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [O][Tl]([O])[O].[N].[N].[O]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAgNO2\n_chemical_formula_sum 'Tl1 Ag1 N1 O2'\n_cell_volume 81.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgNO2Tl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9050000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08693", "zmatrix": "Ir\nPt 1 3.1\nO 1 2.1 2 44\nO 1 2.1 3 77 2 -71\nF 1 2.1 2 58 3 -139", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O][Pt][O].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Ir]1[Pt][Ir]([Pt]1)([O])F\nO (1c) [O][Ir]O[Ir][O].[Pt].[Pt]\nIr (1d) [O][Ir](F)(F)([O])([O])[O]\nO (1d) [O][Ir](O[Ir](F)F)[O]", "cif_p1": "data_IrPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPtO2F\n_chemical_formula_sum 'Ir1 Pt1 O2 F1'\n_cell_volume 69.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.52 0.5 0.5 1.0\n Pt Pt0 1 0.22 0.0 0.0 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.66 0.0 0.5 1.0\n", "composition": "FIrO2Pt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIr\n0.52 0.50 0.50\nPt\n0.22 0.00 0.00\nO\n0.40 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.66 0.00 0.50", "composition_energy": 0.323, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08696", "zmatrix": "Ni\nMo 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1b) F[Mo].[Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [O][Mo](F)(F)([O])([O])[O]", "cif_p1": "data_NiMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiMoO2F\n_chemical_formula_sum 'Ni1 Mo1 O2 F1'\n_cell_volume 62.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNiO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNi\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.241, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08697", "zmatrix": "K\nSi 1 3.7\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 1 2.1 3 45 4 55", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [O][Si]([O])([O])[O]\nO (1b) [K]O[K].[O].[O].[O].[O]\nK (1b) [O][K].[O]\nO (2c) [Si]O[Si].[O].[O]", "cif_p1": "data_KSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSiO3\n_chemical_formula_sum 'K1 Si1 O3'\n_cell_volume 79.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.96 0.5 0.5 1.0\n Si Si0 1 0.46 0.0 0.0 1.0\n O O2 1 0.46 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.46 0.5 0.5 1.0\n", "composition": "KO3Si", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.96 0.50 0.50\nSi\n0.46 0.00 0.00\nO\n0.46 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.46 0.50 0.50", "composition_energy": 0.35037864077669906, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08703", "zmatrix": "Sc\nMn 1 3.0\nN 2 1.9 1 47\nN 2 1.9 1 47 3 147\nO 2 1.8 3 98 4 -98", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([O])([O])([N])([N])[N].[O].[O]\nO (1b) [Mn]O[Mn]\nMn (1b) [N][Mn]([O])([O])([N])([N])[N]\nN (2c) O1[Sc][N]2([Mn]1)[Sc]O[Mn]2", "cif_p1": "data_ScMnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScMnN2O\n_chemical_formula_sum 'Sc1 Mn1 N2 O1'\n_cell_volume 54.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.08 0.0 0.0 1.0\n Mn Mn1 1 0.46 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "MnN2OSc", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSc\n0.08 0.00 0.00\nMn\n0.46 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.23, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08705", "zmatrix": "Zn\nRh 1 3.3\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Rh]\nZn (1b) [N][Zn]([O])([O])([N])([N])[N]\nO (1b) [Zn]O[Zn]\nN (2c) [Zn][N][Zn]", "cif_p1": "data_ZnRhN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnRhN2O\n_chemical_formula_sum 'Zn1 Rh1 N2 O1'\n_cell_volume 55.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2ORhZn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.375, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08706", "zmatrix": "Be\nB 1 2.5\nN 2 1.7 1 55\nO 1 1.7 2 45 3 -158\nO 1 1.6 4 98 3 126", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [N][B]([O])([O])[N]\nN (1b) [Be]O[N](O[Be])([B])[B]\nO (1c) [O][Be]O[Be][O].[B].[B]\nO (1d) [Be]O[Be][N].[N]\nBe (1d) [N]O[N].[O][Be][O].[O]", "cif_p1": "data_BeBNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.34\n_cell_length_b 3.34\n_cell_length_c 3.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeBNO2\n_chemical_formula_sum 'Be1 B1 N1 O2'\n_cell_volume 37.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n B B0 1 0.24 0.0 0.0 1.0\n N N2 1 0.14 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "BBeNO2", "crystal_llm_rep": "3.3 3.3 3.3\n90 90 90\nBe\n0.51 0.50 0.50\nB\n0.24 0.00 0.00\nN\n0.14 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.454, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08707", "zmatrix": "Li\nCa 1 4.0\nN 2 2.3 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.3 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca]F.[N].[N].[O].[F]", "cif_p1": "data_LiCaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCaNOF\n_chemical_formula_sum 'Li1 Ca1 N1 O1 F1'\n_cell_volume 94.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFLiNO", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLi\n0.00 0.00 0.00\nCa\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.442, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08711", "zmatrix": "Zn\nPt 1 3.4\nS 2 2.3 1 43\nO 2 2.2 1 44 3 173\nO 2 2.0 4 103 3 106", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [S][Zn][S].[O].[O]\nS (1b) [O][Pt]S([Pt][O])([Zn])[Zn]\nO (1c) [O][Pt]O[Pt][O].[Zn].[Zn]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_ZnPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPtSO2\n_chemical_formula_sum 'Zn1 Pt1 S1 O2'\n_cell_volume 82.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.18 0.0 0.0 1.0\n Pt Pt1 1 0.49 0.5 0.5 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "O2PtSZn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nZn\n0.18 0.00 0.00\nPt\n0.49 0.50 0.50\nS\n0.34 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.5980000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08715", "zmatrix": "Cs\nPt 1 3.8\nN 2 2.2 1 50\nN 2 2.2 1 50 3 133\nN 2 2.3 4 81 3 -81", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [N][Cs].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nPt (1b) [N][Pt]([N])([N])([N])([N])[N]\nN (1b) [Pt][N][Pt]\nN (2c) [N][Pt][N]([Pt][N])([Cs])[Cs]", "cif_p1": "data_CsPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsPtN3\n_chemical_formula_sum 'Cs1 Pt1 N3'\n_cell_volume 77.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n Pt Pt1 1 0.56 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "CsN3Pt", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.01 0.00 0.00\nPt\n0.56 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.332, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08722", "zmatrix": "Rb\nAu 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Rb].[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAuO2F\n_chemical_formula_sum 'Rb1 Au1 O2 F1'\n_cell_volume 116.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFO2Rb", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nRb\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.249, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08725", "zmatrix": "Os\nAu 1 3.2\nN 2 2.1 1 42\nN 2 2.1 1 42 3 174\nN 2 2.1 4 72 3 -73", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Au][N][Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([N])([N])([N])([N])[N]\nN (2c) [N][Au][N]([Au][N])([Os])[Os]", "cif_p1": "data_OsAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsAuN3\n_chemical_formula_sum 'Os1 Au1 N3'\n_cell_volume 65.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.21 0.0 0.0 1.0\n Au Au1 1 0.57 0.5 0.5 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n N N4 1 0.05 0.5 0.5 1.0\n", "composition": "AuN3Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nOs\n0.21 0.00 0.00\nAu\n0.57 0.50 0.50\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nN\n0.05 0.50 0.50", "composition_energy": 0.28300000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08727", "zmatrix": "Y\nHf 1 3.3\nO 2 2.2 1 43\nO 2 2.2 1 43 3 176\nO 1 2.2 4 71 3 -72", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [O][Hf]([O])([O])[O]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (1b) [Y]O[Y]([O])([O])([O])[O]\nO (2c) [Hf]O[Hf].O=[Y].O=[Y]", "cif_p1": "data_YHfO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YHfO3\n_chemical_formula_sum 'Y1 Hf1 O3'\n_cell_volume 77.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.54 0.5 0.5 1.0\n Hf Hf0 1 0.22 0.0 0.0 1.0\n O O2 1 0.37 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "HfO3Y", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.54 0.50 0.50\nHf\n0.22 0.00 0.00\nO\n0.37 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.324, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08729", "zmatrix": "Be\nZn 1 2.9\nN 1 1.8 2 49\nO 1 1.8 2 48 3 141\nO 1 1.7 3 94 4 -96", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N][Zn]([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Be][N]([Zn])([Zn])[Be]\nO (1c) [Be]O[Be].[Zn].[Zn]\nO (1d) [Be]O[Be]\nBe (1d) [N][Be][O].[N].[O].[O].[O]", "cif_p1": "data_BeZnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 3.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeZnNO2\n_chemical_formula_sum 'Be1 Zn1 N1 O2'\n_cell_volume 47.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n Zn Zn0 1 0.14 0.0 0.0 1.0\n N N2 1 0.47 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "BeNO2Zn", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.51 0.50 0.50\nZn\n0.14 0.00 0.00\nN\n0.47 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.398, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08733", "zmatrix": "B\nPt 1 3.1\nS 1 2.1 2 47\nO 1 2.2 2 44 3 164\nO 2 1.9 4 101 3 110", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [S][B][S].[O].[O]\nS (1b) [O][Pt]S([Pt][O])([B])[B]\nO (1c) [O][Pt]O[Pt][O].[B].[B]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]\nO (1d) [Pt]O[Pt]([S])[S]", "cif_p1": "data_BPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPtSO2\n_chemical_formula_sum 'B1 Pt1 S1 O2'\n_cell_volume 76.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.32 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n S S2 1 0.31 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BO2PtS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nB\n0.32 0.00 0.00\nPt\n0.50 0.50 0.50\nS\n0.31 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.6540000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08751", "zmatrix": "Sr\nPd 1 4.2\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [O][Sr]F.[N].[N].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPdNOF\n_chemical_formula_sum 'Sr1 Pd1 N1 O1 F1'\n_cell_volume 109.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPdSr", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nSr\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.46199999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08756", "zmatrix": "Ca\nCr 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) F[Ca]F.[N].[N].[N].[N].[O].[O].[O].[O].[F].[F]\nF (1b) F[Cr].[Cr]\nN (1c) [Cr][N][Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr](F)(F)([O])([O])[N]", "cif_p1": "data_CaCrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCrNOF\n_chemical_formula_sum 'Ca1 Cr1 N1 O1 F1'\n_cell_volume 60.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaCrFNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCa\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.432, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08758", "zmatrix": "Hf\nCr 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Hf].[Hf]\nN (1c) [Hf][N][Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf](F)(F)([O])([O])[N]", "cif_p1": "data_HfCrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCrNOF\n_chemical_formula_sum 'Hf1 Cr1 N1 O1 F1'\n_cell_volume 73.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFHfNO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.266, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08766", "zmatrix": "Cd\nBi 1 3.6\nN 1 2.2 2 44\nO 1 2.3 3 76 2 -61\nF 1 2.3 2 43 4 97", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N][Bi](F)F.[N].[O].[O].[O].[O]\nF (1b) [O][Cd]F.[O][Cd].[Bi].[Bi]\nN (1c) [O][Cd][N]([Cd][O])([Bi])[Bi]\nO (1d) [Cd]O[Cd](F)(F)([N])[N]\nCd (1d) [N][Cd](F)(F)([O])([O])[N]", "cif_p1": "data_CdBiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdBiNOF\n_chemical_formula_sum 'Cd1 Bi1 N1 O1 F1'\n_cell_volume 82.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.56 0.5 0.5 1.0\n Bi Bi0 1 0.15 0.0 0.0 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n F F2 1 0.41 0.0 0.5 1.0\n", "composition": "BiCdFNO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCd\n0.56 0.50 0.50\nBi\n0.15 0.00 0.00\nN\n0.44 0.50 0.00\nO\n0.04 0.50 0.50\nF\n0.41 0.00 0.50", "composition_energy": 0.925, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08782", "zmatrix": "Na\nCu 1 3.4\nN 2 1.9 1 54\nO 2 2.0 1 50 3 127\nO 2 2.0 4 84 3 -88", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Na][N]([Cu])([Cu])[Na]\nO (1c) [Na]O[Cu]O[Cu]O[Na]\nO (1d) [Cu]O[Cu]([O])[O]\nCu (1d) [N][Cu]([O])([O])([O])([O])[N]", "cif_p1": "data_NaCuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCuNO2\n_chemical_formula_sum 'Na1 Cu1 N1 O2'\n_cell_volume 58.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.02 0.0 0.0 1.0\n Cu Cu1 1 0.52 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CuNNaO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.02 0.00 0.00\nCu\n0.52 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.224, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08789", "zmatrix": "Be\nBi 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Bi][N][Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [N][Bi]([O])[N].[O].[O].[O]", "cif_p1": "data_BeBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeBiNO2\n_chemical_formula_sum 'Be1 Bi1 N1 O2'\n_cell_volume 74.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeBiNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBe\n0.00 0.00 0.00\nBi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.792, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08798", "zmatrix": "Na\nTi 1 3.4\nO 2 2.0 1 52\nO 2 1.8 3 94 1 134\nF 2 2.0 1 52 4 -63", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ti]([Na])[Na].[Ti]\nO (1c) [Ti]O[Ti]([Na])[Na]\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_NaTiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTiO2F\n_chemical_formula_sum 'Na1 Ti1 O2 F1'\n_cell_volume 59.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.01 0.0 0.0 1.0\n Ti Ti1 1 0.53 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNaO2Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.01 0.00 0.00\nTi\n0.53 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21699999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08806", "zmatrix": "La\nZr 1 3.7\nO 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La](F)(F)(F)(F)([O])([O])([O])([O])([O])([O])[O]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_LaZrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaZrO2F\n_chemical_formula_sum 'La1 Zr1 O2 F1'\n_cell_volume 80.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaO2Zr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLa\n0.00 0.00 0.00\nZr\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.256, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08808", "zmatrix": "Zn\nMo 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo]", "cif_p1": "data_ZnMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnMoO3\n_chemical_formula_sum 'Zn1 Mo1 O3'\n_cell_volume 61.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoO3Zn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.36, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08809", "zmatrix": "Hf\nCo 1 3.6\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nCo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Co]\nHf (1b) [N][Hf]([N])([N])([N])([N])[N]\nN (3c) [Hf][N][Hf]", "cif_p1": "data_HfCoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCoN3\n_chemical_formula_sum 'Hf1 Co1 N3'\n_cell_volume 72.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.5 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CoHfN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29300000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08810", "zmatrix": "W\nW 1 3.0\nS 1 2.4 2 52\nO 2 2.1 1 45 3 -151\nO 2 2.3 3 60 4 94", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O][W]([S])([S])[O]\nS (1b) [O][W@]12[W]3[S@]42[W]1[W@@]34[O]\nO (1c) [O][W@]12O[W@]([W]1)([W]2)[O]\nW (1d) [O][W]([S])([S])([O])([O])[O]\nO (1d) [W]O[W]([S])[S]", "cif_p1": "data_W2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W2SO2\n_chemical_formula_sum 'W2 S1 O2'\n_cell_volume 77.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.68 0.0 0.0 1.0\n W W1 1 0.7 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.74 0.5 0.0 1.0\n O O4 1 0.15 0.5 0.5 1.0\n", "composition": "O2SW2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nW\n0.68 0.00 0.00\nW\n0.70 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.74 0.50 0.00\nO\n0.15 0.50 0.50", "composition_energy": 0.528, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08812", "zmatrix": "Ca\nZr 1 3.6\nO 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ca]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (1b) [Zr]O[Zr]\nO (2c) [Zr]O[Zr]", "cif_p1": "data_CaZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZrO3\n_chemical_formula_sum 'Ca1 Zr1 O3'\n_cell_volume 71.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaO3Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.00 0.00 0.00\nZr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.487, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08819", "zmatrix": "Mg\nZr 1 3.1\nN 1 2.2 2 44\nO 2 2.1 1 45 3 174\nO 2 2.0 4 98 3 104", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [N][Mg][N].[O].[O]\nN (1b) [O][Zr][N]([Zr][O])([Mg])[Mg]\nO (1c) [O][Zr]O[Zr][O].[Mg].[Mg]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]([N])[N]", "cif_p1": "data_MgZrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgZrNO2\n_chemical_formula_sum 'Mg1 Zr1 N1 O2'\n_cell_volume 74.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.28 0.0 0.0 1.0\n Zr Zr1 1 0.52 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "MgNO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMg\n0.28 0.00 0.00\nZr\n0.52 0.50 0.50\nN\n0.39 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.369, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08830", "zmatrix": "Ti\nGa 1 3.1\nO 2 2.0 1 45\nO 2 1.9 3 100 1 118\nF 2 2.0 1 45 3 -155", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O][Ti](F)(F)[O].[O].[O].[O].[O]\nF (1b) [O][Ga]([Ti][Ga]([Ti])[O])F\nO (1c) [O][Ga](O[Ga]([Ti])[O])[Ti]\nO (1d) [O][Ga](F)[O].[O][Ga].[F]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_TiGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaO2F\n_chemical_formula_sum 'Ti1 Ga1 O2 F1'\n_cell_volume 61.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.11 0.0 0.0 1.0\n Ga Ga1 1 0.47 0.5 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.38 0.0 0.5 1.0\n", "composition": "FGaO2Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.11 0.00 0.00\nGa\n0.47 0.50 0.50\nO\n0.38 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.38 0.00 0.50", "composition_energy": 0.6020000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08836", "zmatrix": "K\nSb 1 3.8\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nO 1 2.2 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sb]\nO (1b) [K]O[K]\nK (1b) [O][K].[N].[N].[N].[N].[O]\nN (2c) [K][N][K]", "cif_p1": "data_KSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSbN2O\n_chemical_formula_sum 'K1 Sb1 N2 O1'\n_cell_volume 84.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KN2OSb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6819999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08838", "zmatrix": "Na\nPb 1 4.1\nS 1 2.4 2 54\nO 1 2.4 2 54 3 121\nO 1 2.4 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pb]\nS (1b) [Na]S[Na]\nO (1c) [Na]O[Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[O].[O].[O].[S].[S]", "cif_p1": "data_NaPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 4.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPbSO2\n_chemical_formula_sum 'Na1 Pb1 S1 O2'\n_cell_volume 104.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NaO2PbS", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nNa\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.0870000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08839", "zmatrix": "Al\nCu 1 3.2\nN 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nO 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nN (1b) [Al][N][Al]\nO (1c) [Al]O[Al]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al]([O])([O])([O])([O])[N]", "cif_p1": "data_AlCuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCuNO2\n_chemical_formula_sum 'Al1 Cu1 N1 O2'\n_cell_volume 52.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlCuNO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nAl\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6990000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08841", "zmatrix": "Ag\nRu 1 3.1\nN 1 2.1 2 43\nN 1 2.1 2 43 3 176\nO 1 2.1 4 74 3 -74", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Ag]O[Ag]([N])([N])([N])[N]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [O][Ag][N]([Ag][O])([Ru])[Ru]", "cif_p1": "data_AgRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgRuN2O\n_chemical_formula_sum 'Ag1 Ru1 N2 O1'\n_cell_volume 66.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.69 0.5 0.5 1.0\n Ru Ru0 1 0.37 0.0 0.0 1.0\n N N2 1 0.54 0.0 0.5 1.0\n N N3 1 0.54 0.5 0.0 1.0\n O O4 1 0.17 0.5 0.5 1.0\n", "composition": "AgN2ORu", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.69 0.50 0.50\nRu\n0.37 0.00 0.00\nN\n0.54 0.00 0.50\nN\n0.54 0.50 0.00\nO\n0.17 0.50 0.50", "composition_energy": 0.29000000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08842", "zmatrix": "Li\nCr 1 3.2\nN 2 1.9 1 54\nN 2 1.9 1 54 3 121\nO 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Cr]O[Cr]\nCr (1b) [N][Cr]([O])([O])([N])([N])[N]\nN (2c) [Cr][N][Cr]", "cif_p1": "data_LiCrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrN2O\n_chemical_formula_sum 'Li1 Cr1 N2 O1'\n_cell_volume 51.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrLiN2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.00 0.00 0.00\nCr\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.23800000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08847", "zmatrix": "Ca\nMn 1 3.3\nO 2 1.9 1 51\nO 2 1.9 1 51 3 131\nO 2 1.8 3 96 4 -96", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Mn]O[Mn]\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nO (2c) O1[Mn]2[Ca][Mn]1[Ca]2", "cif_p1": "data_CaMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMnO3\n_chemical_formula_sum 'Ca1 Mn1 O3'\n_cell_volume 55.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.03 0.0 0.0 1.0\n Mn Mn1 1 0.51 0.5 0.5 1.0\n O O2 1 0.46 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CaMnO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCa\n0.03 0.00 0.00\nMn\n0.51 0.50 0.50\nO\n0.46 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.431, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08849", "zmatrix": "Rb\nPt 1 3.7\nO 2 2.1 1 50\nO 2 2.1 1 50 3 133\nO 2 2.2 4 81 3 -81", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nPt (1b) [O][Pt]([O])([O])([O])([O])[O]\nO (1b) [Pt]O[Pt]\nO (2c) [O][Pt]O[Pt]O[Rb].[Rb]", "cif_p1": "data_RbPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPtO3\n_chemical_formula_sum 'Rb1 Pt1 O3'\n_cell_volume 69.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.55 0.5 0.5 1.0\n O O2 1 0.47 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "O3PtRb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nPt\n0.55 0.50 0.50\nO\n0.47 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.3, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08850", "zmatrix": "Fe\nNi 1 3.2\nO 1 1.8 2 54\nO 1 1.8 2 54 3 121\nO 1 1.8 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nO (1b) [Fe]O[Fe]\nFe (1b) [O][Fe]([O])([O])([O])([O])[O]\nO (2c) [Fe]O[Fe]", "cif_p1": "data_FeNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 3.67\n_cell_length_c 3.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNiO3\n_chemical_formula_sum 'Fe1 Ni1 O3'\n_cell_volume 49.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeNiO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nFe\n0.51 0.50 0.50\nNi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.208, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08853", "zmatrix": "Cd\nPt 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Pt].[Pt]\nO (1c) [Pt]O[Pt]\nPt (1d) [O][Pt](F)(F)([O])([O])[O]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_CdPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdPtO2F\n_chemical_formula_sum 'Cd1 Pt1 O2 F1'\n_cell_volume 72.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFO2Pt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.00 0.00 0.00\nPt\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.478, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08856", "zmatrix": "Mn\nCo 1 2.9\nS 2 2.3 1 60\nO 1 2.0 2 46 3 146\nO 1 2.0 4 91 2 -106", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O][Co]([S])([S])[O]\nS (1b) O1[Mn]23S4561[Co]2[Mn]6([Co]34)O5\nO (1c) O1[Mn]2[Co][Mn]1[Co]2\nMn (1d) [O][Mn]1([O])([O])SOS1\nO (1d) [S][Mn]SO[Mn]", "cif_p1": "data_MnCoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCoSO2\n_chemical_formula_sum 'Mn1 Co1 S1 O2'\n_cell_volume 67.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.55 0.5 0.5 1.0\n Co Co0 1 0.71 0.0 0.0 1.0\n S S2 1 0.99 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "CoMnO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMn\n0.55 0.50 0.50\nCo\n0.71 0.00 0.00\nS\n0.99 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.42100000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08863", "zmatrix": "Sb\nPb 1 3.7\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sb]\nN (1b) [Pb][N][Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [N][Pb]([O])([O])[O].[N].[O]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_SbPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPbNO2\n_chemical_formula_sum 'Sb1 Pb1 N1 O2'\n_cell_volume 79.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2PbSb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSb\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.3010000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08864", "zmatrix": "Cd\nGe 1 3.4\nN 2 2.0 1 53\nN 2 2.0 1 53 3 125\nN 2 2.0 4 88 3 -88", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cd]\nN (1b) [Ge][N][Ge]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (2c) [Ge][N][Ge].[Cd].[Cd]", "cif_p1": "data_CdGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGeN3\n_chemical_formula_sum 'Cd1 Ge1 N3'\n_cell_volume 59.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.02 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "CdGeN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCd\n0.02 0.00 0.00\nGe\n0.51 0.50 0.50\nN\n0.49 0.00 0.50\nN\n0.49 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.8139999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08865", "zmatrix": "Ti\nPb 1 3.3\nO 1 2.2 2 44\nO 1 2.2 2 44 3 172\nO 2 2.3 4 71 3 -72", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [O][Ti]([O])([O])[O]\nPb (1b) [O][Pb]([O])([O])[O].[O].[O]\nO (1b) [Pb]O[Pb]([O])([O])[O].[O]\nO (2c) [Ti]O[Ti].[O][Pb].[O][Pb]", "cif_p1": "data_TiPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPbO3\n_chemical_formula_sum 'Ti1 Pb1 O3'\n_cell_volume 80.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.26 0.0 0.0 1.0\n Pb Pb1 1 0.54 0.5 0.5 1.0\n O O2 1 0.37 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "O3PbTi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTi\n0.26 0.00 0.00\nPb\n0.54 0.50 0.50\nO\n0.37 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.8600000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08871", "zmatrix": "Rb\nCa 1 4.1\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbCaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCaNOF\n_chemical_formula_sum 'Rb1 Ca1 N1 O1 F1'\n_cell_volume 105.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Ca Ca0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFNORb", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nRb\n0.50 0.50 0.50\nCa\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.45699999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08880", "zmatrix": "Be\nNi 1 2.7\nO 1 1.9 2 45\nO 1 1.9 2 45 3 -173\nO 2 1.9 3 80 4 -80", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [O][Be][O].[O].[O]\nO (1b) [Ni]O[Ni]([O])([O])([O])[O]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [Be]O[Be].[O][Ni].[O][Ni]", "cif_p1": "data_BeNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeNiO3\n_chemical_formula_sum 'Be1 Ni1 O3'\n_cell_volume 50.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.36 0.0 0.0 1.0\n Ni Ni1 1 0.23 0.5 0.5 1.0\n O O2 1 0.32 0.0 0.5 1.0\n O O3 1 0.32 0.5 0.0 1.0\n O O4 1 0.75 0.5 0.5 1.0\n", "composition": "BeNiO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nBe\n0.36 0.00 0.00\nNi\n0.23 0.50 0.50\nO\n0.32 0.00 0.50\nO\n0.32 0.50 0.00\nO\n0.75 0.50 0.50", "composition_energy": 0.28, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08884", "zmatrix": "Si\nSb 1 3.7\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Sb].[Sb]\nN (1c) [Sb][N][Sb]\nSb (1d) [N][Sb]([O])[N].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_SiSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiSbNOF\n_chemical_formula_sum 'Si1 Sb1 N1 O1 F1'\n_cell_volume 74.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSbSi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSi\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7633786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08886", "zmatrix": "Mg\nCr 1 3.1\nN 2 1.9 1 46\nN 2 1.9 1 46 3 148\nN 2 1.7 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N][Mg][N].[N].[N].[N].[N].[N].[N]\nN (1b) [Cr][N][Cr]\nCr (1b) [N][Cr]([N])([N])([N])([N])[N]\nN (2c) [N][Cr][N]([Cr][N])([Mg])[Mg]", "cif_p1": "data_MgCrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCrN3\n_chemical_formula_sum 'Mg1 Cr1 N3'\n_cell_volume 54.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.12 0.0 0.0 1.0\n Cr Cr1 1 0.53 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n N N4 1 0.97 0.5 0.5 1.0\n", "composition": "CrMgN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMg\n0.12 0.00 0.00\nCr\n0.53 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nN\n0.97 0.50 0.50", "composition_energy": 0.333, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08893", "zmatrix": "In\nCo 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Co]\nO (1b) [In]O[In]\nIn (1b) [O][In]([O])[O].[O].[O].[O]\nO (2c) [In]O[In]", "cif_p1": "data_InCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InCoO3\n_chemical_formula_sum 'In1 Co1 O3'\n_cell_volume 71.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoInO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7930000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08894", "zmatrix": "Pd\nPt 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Pd].[Pd]\nN (1c) [Pd][N][Pd]\nPd (1d) [N][Pd](F)(F)([O])([O])[N]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_PdPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdPtNOF\n_chemical_formula_sum 'Pd1 Pt1 N1 O1 F1'\n_cell_volume 66.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPdPt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nPd\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.307, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08895", "zmatrix": "Ti\nBe 1 3.0\nN 2 1.7 1 55\nN 2 1.7 1 55 3 120\nN 2 1.7 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nBe (1a) [N][Be][N].[N].[N].[N].[N]\nTi (1b) [N][Ti]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (3d) [Be][N][Be]", "cif_p1": "data_TiBeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiBeN3\n_chemical_formula_sum 'Ti1 Be1 N3'\n_cell_volume 40.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BeN3Ti", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nTi\n0.00 0.00 0.00\nBe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30900000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08901", "zmatrix": "Mn\nAl 1 3.2\nN 2 1.8 1 55\nN 2 1.8 3 90 1 -45\nO 2 1.8 1 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nMn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mn]\nO (1c) [Al]O[Al]\nAl (1d) [N][Al]([O])([O])([N])([N])[N]\nN (2e) [Al][N][Al]", "cif_p1": "data_MnAlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 3.67\n_cell_length_c 3.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAlN2O\n_chemical_formula_sum 'Mn1 Al1 N2 O1'\n_cell_volume 49.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlMnN2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMn\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.716, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08908", "zmatrix": "Be\nSb 1 3.2\nS 1 2.2 2 50\nO 2 2.2 1 44 3 -157\nO 2 1.9 4 100 3 116", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [S][Be][S].[O].[O]\nS (1b) [Be]S([Sb])([Sb])[Be].[O].[O]\nO (1c) [Sb]O[Sb].[Be].[Be].[O].[O]\nO (1d) O=[Sb].[Sb]\nSb (1d) [O][Sb]([O])[O].[O].[S].[S]", "cif_p1": "data_BeSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSbSO2\n_chemical_formula_sum 'Be1 Sb1 S1 O2'\n_cell_volume 86.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.33 0.0 0.0 1.0\n Sb Sb1 1 0.52 0.5 0.5 1.0\n S S2 1 0.27 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "BeO2SSb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBe\n0.33 0.00 0.00\nSb\n0.52 0.50 0.50\nS\n0.27 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.9280000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08916", "zmatrix": "Y\nAu 1 3.8\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (1b) [Y]O[Y]\nO (2c) [Y]O[Y]", "cif_p1": "data_YAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAuO3\n_chemical_formula_sum 'Y1 Au1 O3'\n_cell_volume 84.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuO3Y", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.291, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08924", "zmatrix": "Hf\nZr 1 3.6\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hf]\nZr (1b) [N][Zr]([N])([N])([N])([N])[N]\nN (3c) [Zr][N][Zr]", "cif_p1": "data_HfZrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfZrN3\n_chemical_formula_sum 'Hf1 Zr1 N3'\n_cell_volume 69.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN3Zr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.00 0.00 0.00\nZr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.34800000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08928", "zmatrix": "Hg\nRu 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 54 3 121\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nN (1b) [Ru][N][Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_HgRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRuNO2\n_chemical_formula_sum 'Hg1 Ru1 N1 O2'\n_cell_volume 63.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgNO2Ru", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHg\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6300000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08929", "zmatrix": "In\nSi 1 3.2\nS 1 3.3 2 77\nO 1 2.2 2 44 3 -118\nO 1 2.1 3 42 4 98", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [S][Si][S].[O].[O]\nS (1b) [Si]S[Si].[O][In].[O][In]\nO (1c) [O][In]O[In][O].[Si].[Si]\nO (1d) [In]O[In]([O])[O].[S].[S]\nIn (1d) [O][In]([O])[O].[O]", "cif_p1": "data_InSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InSiSO2\n_chemical_formula_sum 'In1 Si1 S1 O2'\n_cell_volume 83.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.7 0.5 0.5 1.0\n Si Si0 1 0.93 0.0 0.0 1.0\n S S2 1 0.15 0.0 0.5 1.0\n O O3 1 0.8 0.5 0.0 1.0\n O O4 1 0.23 0.5 0.5 1.0\n", "composition": "InO2SSi", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nIn\n0.70 0.50 0.50\nSi\n0.93 0.00 0.00\nS\n0.15 0.00 0.50\nO\n0.80 0.50 0.00\nO\n0.23 0.50 0.50", "composition_energy": 1.1283786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08934", "zmatrix": "Ta\nGe 1 3.9\nS 1 2.4 2 41\nO 1 2.2 2 53 3 144\nO 1 2.5 3 67 2 59", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [S][Ge][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ta]S([Ta][O])([Ge])[Ge]\nO (1c) [Ta]O[Ta].[Ge].[Ge]\nTa (1d) [O][Ta]([S])([S])([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaGeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaGeSO2\n_chemical_formula_sum 'Ta1 Ge1 S1 O2'\n_cell_volume 82.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.57 0.5 0.5 1.0\n Ge Ge0 1 0.03 0.0 0.0 1.0\n S S2 1 0.36 0.0 0.5 1.0\n O O3 1 0.54 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeO2STa", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTa\n0.57 0.50 0.50\nGe\n0.03 0.00 0.00\nS\n0.36 0.00 0.50\nO\n0.54 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8540000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08937", "zmatrix": "Tl\nRu 1 3.6\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nRu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ru]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_TlRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlRuN3\n_chemical_formula_sum 'Tl1 Ru1 N3'\n_cell_volume 74.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3RuTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.9430000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08944", "zmatrix": "La\nNi 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nO (1b) [Ni]O[Ni]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [Ni]O[Ni]", "cif_p1": "data_LaNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaNiO3\n_chemical_formula_sum 'La1 Ni1 O3'\n_cell_volume 57.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.02 0.0 0.0 1.0\n Ni Ni1 1 0.52 0.5 0.5 1.0\n O O2 1 0.52 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "LaNiO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLa\n0.02 0.00 0.00\nNi\n0.52 0.50 0.50\nO\n0.52 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.212, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08946", "zmatrix": "Cr\nAu 1 3.7\nS 1 2.3 2 40\nO 1 2.1 3 90 2 -31\nO 1 1.7 4 91 3 115", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [S][Au][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Cr]S([Cr][O])([Au])[Au]\nO (1c) [Cr]O[Cr].[Au].[Au]\nO (1d) O=[Cr]\nCr (1d) [O][Cr]([S])([S])([O])[O]", "cif_p1": "data_CrAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAuSO2\n_chemical_formula_sum 'Cr1 Au1 S1 O2'\n_cell_volume 70.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.58 0.5 0.5 1.0\n Au Au0 1 0.02 0.0 0.0 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AuCrO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCr\n0.58 0.50 0.50\nAu\n0.02 0.00 0.00\nS\n0.35 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.448, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08950", "zmatrix": "Os\nPb 1 3.4\nO 1 2.0 2 51\nO 1 2.0 2 51 3 131\nO 1 2.1 4 86 3 -86", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (1b) [Os]O[Os]\nO (2c) [Os]O[Os].[Pb].[Pb]", "cif_p1": "data_OsPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPbO3\n_chemical_formula_sum 'Os1 Pb1 O3'\n_cell_volume 67.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.52 0.5 0.5 1.0\n Pb Pb0 1 0.06 0.0 0.0 1.0\n O O2 1 0.48 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O3OsPb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nOs\n0.52 0.50 0.50\nPb\n0.06 0.00 0.00\nO\n0.48 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8800000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08961", "zmatrix": "Si\nPb 1 3.3\nN 1 1.9 2 55\nN 1 1.9 3 90 2 -45\nO 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pb]\nO (1c) [Si]O[Si]\nSi (1d) [N][Si]([O])([O])([N])([N])[N]\nN (2e) [Si][N][Si]", "cif_p1": "data_SiPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiPbN2O\n_chemical_formula_sum 'Si1 Pb1 N2 O1'\n_cell_volume 53.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OPbSi", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSi\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.996378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08964", "zmatrix": "Ca\nIn 1 3.6\nS 2 2.5 1 67\nO 2 2.3 1 44 3 -126\nO 2 2.4 3 66 4 102", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][In](S([In]([Ca])[O])([Ca])[Ca])[Ca]\nO (1c) [O][In]O[In][O].[Ca].[Ca]\nO (1d) [O][In](O[In]([S])[S])[O]\nIn (1d) [O][In]([O])[O].[O].[S].[S]", "cif_p1": "data_CaInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaInSO2\n_chemical_formula_sum 'Ca1 In1 S1 O2'\n_cell_volume 92.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.95 0.0 0.0 1.0\n In In1 1 0.6 0.5 0.5 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.71 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "CaInO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.95 0.00 0.00\nIn\n0.60 0.50 0.50\nS\n0.37 0.00 0.50\nO\n0.71 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 1.231, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08968", "zmatrix": "Zr\nRh 1 3.4\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [O][Zr]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]\nO (2c) [Rh]O[Rh]", "cif_p1": "data_ZrRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrRhO3\n_chemical_formula_sum 'Zr1 Rh1 O3'\n_cell_volume 60.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O3RhZr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZr\n0.00 0.00 0.00\nRh\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.302, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08971", "zmatrix": "Zn\nPt 1 3.2\nO 2 2.1 1 44\nO 2 2.1 3 78 1 -69\nF 2 2.1 1 48 4 108", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O][Zn][O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Pt].[Zn].[Zn].[Pt]\nO (1c) [O][Pt]O[Pt][O].[Zn].[Zn]\nPt (1d) [O][Pt](F)(F)([O])([O])[O]\nO (1d) [Pt]O[Pt]([O])[O]", "cif_p1": "data_ZnPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPtO2F\n_chemical_formula_sum 'Zn1 Pt1 O2 F1'\n_cell_volume 73.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.22 0.0 0.0 1.0\n Pt Pt1 1 0.52 0.5 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PtZn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZn\n0.22 0.00 0.00\nPt\n0.52 0.50 0.50\nO\n0.42 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.374, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08972", "zmatrix": "Mn\nMo 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Mn]\nN (1b) [Mo][N][Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo]([O])([O])([O])([O])[N]", "cif_p1": "data_MnMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnMoNO2\n_chemical_formula_sum 'Mn1 Mo1 N1 O2'\n_cell_volume 61.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnMoNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.258, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-08985", "zmatrix": "Ti\nNi 1 2.9\nN 2 1.9 1 46\nO 2 1.9 1 46 3 153\nO 2 1.8 3 97 4 -97", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ni][N]([Ni][O])([Ti])[Ti]\nO (1c) [O][Ni@]12O[Ni@]([Ti]1)([Ti]2)[O]\nNi (1d) [N][Ni]([O])([O])([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_TiNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNiNO2\n_chemical_formula_sum 'Ti1 Ni1 N1 O2'\n_cell_volume 52.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.19 0.0 0.0 1.0\n Ni Ni1 1 0.49 0.5 0.5 1.0\n N N2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "NNiO2Ti", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nTi\n0.19 0.00 0.00\nNi\n0.49 0.50 0.50\nN\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.221, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08989", "zmatrix": "Al\nTe 1 3.0\nN 2 2.1 1 44\nN 2 2.1 1 44 3 178\nO 2 1.9 3 103 4 -102", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nTe (1b) [N][Te][O].[N].[N].[N].[O]\nO (1b) [Te]O[Te]\nN (2c) [O][Te][N]([Te][O])([Al])[Al]", "cif_p1": "data_AlTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlTeN2O\n_chemical_formula_sum 'Al1 Te1 N2 O1'\n_cell_volume 67.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.27 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "AlN2OTe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAl\n0.27 0.00 0.00\nTe\n0.50 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 1.101, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-08994", "zmatrix": "Cd\nPb 1 3.7\nN 1 2.1 2 55\nO 1 2.1 2 55 3 -120\nO 1 2.1 4 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nN (1b) [Cd][N][Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [N][Cd]([O])([O])([O])([O])[N]", "cif_p1": "data_CdPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdPbNO2\n_chemical_formula_sum 'Cd1 Pb1 N1 O2'\n_cell_volume 78.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CdNO2Pb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.50 0.50 0.50\nPb\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 1.08, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09000", "zmatrix": "Cd\nSn 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Sn].[Sn]\nO (1c) [Sn]O[Sn]\nSn (1d) [O][Sn]([O])([O])[O].[F].[F]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_CdSnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSnO2F\n_chemical_formula_sum 'Cd1 Sn1 O2 F1'\n_cell_volume 77.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFO2Sn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9650000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09001", "zmatrix": "B\nPt 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Pt].[Pt]\nO (1c) [Pt]O[Pt]\nPt (1d) [O][Pt](F)(F)([O])([O])[O]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_BPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPtO2F\n_chemical_formula_sum 'B1 Pt1 O2 F1'\n_cell_volume 68.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BFO2Pt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nB\n0.00 0.00 0.00\nPt\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.43, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09007", "zmatrix": "V\nSi 1 3.1\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nN 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [N][V]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nSi (1b) [N][Si]([N])([N])([N])([N])[N]\nN (3c) [Si][N][Si]", "cif_p1": "data_VSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSiN3\n_chemical_formula_sum 'V1 Si1 N3'\n_cell_volume 45.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3SiV", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nV\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.35837864077669906, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09017", "zmatrix": "Sn\nRu 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Ru].[Ru]\nN (1c) [Ru][N][Ru]\nRu (1d) [N][Ru](F)(F)([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_SnRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnRuNOF\n_chemical_formula_sum 'Sn1 Ru1 N1 O1 F1'\n_cell_volume 69.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORuSn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSn\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.802, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09018", "zmatrix": "K\nPd 1 4.4\nS 1 2.5 2 54\nO 1 2.5 2 54 3 121\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pd]\nS (1b) [K]S[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[S].[S]", "cif_p1": "data_KPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPdSO2\n_chemical_formula_sum 'K1 Pd1 S1 O2'\n_cell_volume 127.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KO2PdS", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nK\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.47700000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09028", "zmatrix": "Sc\nSi 1 3.2\nN 2 1.8 1 55\nO 2 1.8 3 90 1 135\nF 2 1.9 1 53 3 -123", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N][Sc](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) F[Si]1[Sc]2[Sc]1[Si]2\nN (1c) [Si][N][Si]\nSi (1d) [N][Si](F)(F)([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_ScSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSiNOF\n_chemical_formula_sum 'Sc1 Si1 N1 O1 F1'\n_cell_volume 50.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "FNOScSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSc\n0.00 0.00 0.00\nSi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.33337864077669904, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09029", "zmatrix": "Sr\nSi 1 3.3\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nSi (1b) [N][Si]([O])([O])([N])([N])[N]\nO (1b) [Si]O[Si]\nN (2c) [Si][N][Si]", "cif_p1": "data_SrSiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSiN2O\n_chemical_formula_sum 'Sr1 Si1 N2 O1'\n_cell_volume 54.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OSiSr", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSr\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5683786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09031", "zmatrix": "Zr\nAg 1 3.2\nO 2 2.2 1 43\nO 2 2.2 1 43 3 171\nO 2 2.1 4 76 3 -76", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [O][Zr]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Ag]O[Ag]([O])([O])([O])[O]\nAg (1b) [O][Ag]([O])([O])([O])([O])[O]\nO (2c) [O][Ag]O[Ag][O].[Zr].[Zr]", "cif_p1": "data_ZrAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAgO3\n_chemical_formula_sum 'Zr1 Ag1 O3'\n_cell_volume 72.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.21 0.0 0.0 1.0\n Ag Ag1 1 0.52 0.5 0.5 1.0\n O O2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AgO3Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.21 0.00 0.00\nAg\n0.52 0.50 0.50\nO\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.28500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09036", "zmatrix": "La\nBe 1 4.0\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [La]O[La]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [La]O[La]", "cif_p1": "data_LaBeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBeO3\n_chemical_formula_sum 'La1 Be1 O3'\n_cell_volume 94.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BeLaO3", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLa\n0.51 0.50 0.50\nBe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.28200000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09041", "zmatrix": "Rb\nMn 1 3.6\nN 2 2.1 1 54\nN 2 2.1 1 54 3 -121\nN 1 2.1 3 45 4 -55", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N][Mn]([N])([N])[N]\nRb (1b) [N][Rb].[N]\nN (1b) [Rb][N][Rb].[N].[N].[N].[N]\nN (2c) [Mn][N][Mn].[N].[N]", "cif_p1": "data_RbMnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbMnN3\n_chemical_formula_sum 'Rb1 Mn1 N3'\n_cell_volume 72.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.45 0.5 0.5 1.0\n Mn Mn0 1 0.95 0.0 0.0 1.0\n N N2 1 0.95 0.0 0.5 1.0\n N N3 1 0.95 0.5 0.0 1.0\n N N4 1 0.95 0.5 0.5 1.0\n", "composition": "MnN3Rb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRb\n0.45 0.50 0.50\nMn\n0.95 0.00 0.00\nN\n0.95 0.00 0.50\nN\n0.95 0.50 0.00\nN\n0.95 0.50 0.50", "composition_energy": 0.26, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09042", "zmatrix": "Ba\nCa 1 4.0\nN 2 2.3 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.3 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [N][Ca][O].[N].[O].[F].[F]", "cif_p1": "data_BaCaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCaNOF\n_chemical_formula_sum 'Ba1 Ca1 N1 O1 F1'\n_cell_volume 95.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaCaFNO", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.00 0.00 0.00\nCa\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7810000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09044", "zmatrix": "K\nSr 1 4.2\nN 2 2.4 1 54\nN 2 2.4 1 54 3 121\nO 2 2.4 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[K]\nSr (1b) [N][Sr][O].[N].[N].[N].[O]\nO (1b) [Sr]O[Sr]\nN (2c) [Sr][N][Sr]", "cif_p1": "data_KSrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSrN2O\n_chemical_formula_sum 'K1 Sr1 N2 O1'\n_cell_volume 109.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Sr Sr1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "KN2OSr", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nK\n0.00 0.00 0.00\nSr\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.468, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09046", "zmatrix": "Na\nPd 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Na]\nF (1b) F[Pd].[Pd]\nO (1c) [Pd]O[Pd]\nPd (1d) [O][Pd](F)(F)([O])([O])[O]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_NaPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPdO2F\n_chemical_formula_sum 'Na1 Pd1 O2 F1'\n_cell_volume 70.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNaO2Pd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.00 0.00 0.00\nPd\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.248, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09053", "zmatrix": "La\nB 1 4.0\nN 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [La][N][La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LaBNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBNO2\n_chemical_formula_sum 'La1 B1 N1 O2'\n_cell_volume 97.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BLaNO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLa\n0.51 0.50 0.50\nB\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.386, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09057", "zmatrix": "Ca\nV 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[V]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [N][Ca][O].[N].[O].[F].[F]", "cif_p1": "data_CaVNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaVNOF\n_chemical_formula_sum 'Ca1 V1 N1 O1 F1'\n_cell_volume 78.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n V V0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFNOV", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.51 0.50 0.50\nV\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.433, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09060", "zmatrix": "K\nAl 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KAlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAlO2F\n_chemical_formula_sum 'K1 Al1 O2 F1'\n_cell_volume 98.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFKO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nAl\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7100000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09067", "zmatrix": "Na\nTi 1 3.4\nS 2 2.3 1 65\nO 2 2.2 1 53 3 -110\nO 2 1.7 4 93 1 53", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Ti]S([Ti]([Na])([Na])[O])([Na])[Na]\nO (1c) [Ti]O[Ti]([Na])[Na]\nO (1d) O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])[O]", "cif_p1": "data_NaTiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTiSO2\n_chemical_formula_sum 'Na1 Ti1 S1 O2'\n_cell_volume 80.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.94 0.0 0.0 1.0\n Ti Ti1 1 0.58 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "NaO2STi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.94 0.00 0.00\nTi\n0.58 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.441, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09069", "zmatrix": "Na\nGe 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [N][Na].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Ge]O[Ge]\nGe (1b) [N][Ge]([O])([N])[N].[N].[O]\nN (2c) [Ge][N][Ge]", "cif_p1": "data_NaGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaGeN2O\n_chemical_formula_sum 'Na1 Ge1 N2 O1'\n_cell_volume 59.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN2NaO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.607, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09076", "zmatrix": "V\nFe 1 3.2\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nN 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [N][V]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nFe (1b) [N][Fe]([N])([N])([N])([N])[N]\nN (3c) [Fe][N][Fe]", "cif_p1": "data_VFeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 3.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VFeN3\n_chemical_formula_sum 'V1 Fe1 N3'\n_cell_volume 48.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "FeN3V", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nV\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.23600000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09077", "zmatrix": "Sr\nRe 1 3.9\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [N][Sr][O].[N].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrReNOF\n_chemical_formula_sum 'Sr1 Re1 N1 O1 F1'\n_cell_volume 92.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOReSr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.48, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09078", "zmatrix": "Cs\nMg 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [N][Cs].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Mg]O[Mg]\nMg (1b) [N][Mg][O].[N].[N].[N].[O]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_CsMgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMgN2O\n_chemical_formula_sum 'Cs1 Mg1 N2 O1'\n_cell_volume 79.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsMgN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.35400000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09085", "zmatrix": "V\nCd 1 3.4\nS 1 2.3 2 68\nO 1 2.1 2 50 3 -112\nO 1 2.5 3 65 4 92", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [S][Cd][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Cd]S1([Cd])[V@]2([O])[Cd][V@]1([Cd]2)[O]\nO (1c) [O][V@]12O[V@]([Cd]1)([Cd]2)[O]\nO (1d) O=[V]\nV (1d) [O][V]([S])([S])([O])[O]", "cif_p1": "data_VCdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCdSO2\n_chemical_formula_sum 'V1 Cd1 S1 O2'\n_cell_volume 77.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.6 0.5 0.5 1.0\n Cd Cd0 1 0.96 0.0 0.0 1.0\n S S2 1 0.36 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CdO2SV", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nV\n0.60 0.50 0.50\nCd\n0.96 0.00 0.00\nS\n0.36 0.00 0.50\nO\n0.62 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6380000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09086", "zmatrix": "B\nW 1 3.1\nN 1 1.9 2 44\nO 1 1.4 3 107 2 122\nF 1 1.9 2 47 4 -71", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [N][W](F)(F)([O])([O])[N].[O].[O].[F].[F]\nF (1b) [B]F.[W][W].[B]\nN (1c) [B][N]1([B])[W]2O[W]1O2\nO (1d) [B][O]\nB (1d) [N][B](F)(F)[O].[N]", "cif_p1": "data_BWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BWNOF\n_chemical_formula_sum 'B1 W1 N1 O1 F1'\n_cell_volume 48.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.57 0.5 0.5 1.0\n W W0 1 0.09 0.0 0.0 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "BFNOW", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nB\n0.57 0.50 0.50\nW\n0.09 0.00 0.00\nN\n0.42 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.426, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09092", "zmatrix": "Ga\nRe 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Re].[Re]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_GaReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaReNOF\n_chemical_formula_sum 'Ga1 Re1 N1 O1 F1'\n_cell_volume 64.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaNORe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6600000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09096", "zmatrix": "Tl\nCd 1 3.7\nO 1 2.1 2 55\nO 1 2.1 2 55 3 -120\nO 1 2.1 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [O][Tl]([O])[O].[O].[O].[O]\nCd (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cd]\nO (3d) [Tl]O[Tl]", "cif_p1": "data_TlCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCdO3\n_chemical_formula_sum 'Tl1 Cd1 O3'\n_cell_volume 75.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 1.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdO3Tl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.50 0.50 0.50\nCd\n1.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.088, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09110", "zmatrix": "Ag\nGe 1 3.2\nN 2 2.1 1 55\nO 1 2.1 2 45 3 -159\nO 1 2.1 3 51 4 82", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N][Ge]([O])([O])[N]\nN (1b) [Ge][N][Ge].[O][Ag].[O][Ag]\nO (1c) [O][Ag]O[Ag][O].[Ge].[Ge]\nO (1d) [Ag]O[Ag]([O])[O].[N].[N]\nAg (1d) [O][Ag]([O])([O])[O].[N].[N]", "cif_p1": "data_AgGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgGeNO2\n_chemical_formula_sum 'Ag1 Ge1 N1 O2'\n_cell_volume 69.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.57 0.5 0.5 1.0\n Ge Ge0 1 0.23 0.0 0.0 1.0\n N N2 1 0.16 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "AgGeNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.57 0.50 0.50\nGe\n0.23 0.00 0.00\nN\n0.16 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.6040000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09122", "zmatrix": "Cd\nPt 1 3.6\nS 2 2.3 1 44\nO 2 2.2 1 46 3 155\nO 2 2.0 4 101 3 105", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [S][Cd][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Pt]S([Pt][O])([Cd])[Cd]\nO (1c) [O][Pt]O[Pt][O].[Cd].[Cd]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_CdPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdPtSO2\n_chemical_formula_sum 'Cd1 Pt1 S1 O2'\n_cell_volume 84.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.12 0.0 0.0 1.0\n Pt Pt1 1 0.54 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CdO2PtS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCd\n0.12 0.00 0.00\nPt\n0.54 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.44 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.7020000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09124", "zmatrix": "Ba\nCo 1 3.4\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [Co][N][Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co]([O])([O])([O])([O])[N]", "cif_p1": "data_BaCoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCoNO2\n_chemical_formula_sum 'Ba1 Co1 N1 O2'\n_cell_volume 61.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaCoNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nBa\n0.00 0.00 0.00\nCo\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.567, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09129", "zmatrix": "K\nY 1 3.9\nO 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[K]\nF (1b) F[Y].[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_KYO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KYO2F\n_chemical_formula_sum 'K1 Y1 O2 F1'\n_cell_volume 90.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Y Y1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2Y", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.00 0.00 0.00\nY\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.27699999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09134", "zmatrix": "Cs\nAs 1 3.6\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nCs (1a) [N][Cs].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_CsAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAsN3\n_chemical_formula_sum 'Cs1 As1 N3'\n_cell_volume 72.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsCsN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCs\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.5609999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09135", "zmatrix": "Sr\nMo 1 4.0\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mo]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_SrMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMoO3\n_chemical_formula_sum 'Sr1 Mo1 O3'\n_cell_volume 98.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoO3Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.471, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09136", "zmatrix": "Rb\nSr 1 4.2\nO 2 2.4 1 54\nO 2 2.4 1 54 3 121\nO 2 2.4 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Rb]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_RbSrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSrO3\n_chemical_formula_sum 'Rb1 Sr1 O3'\n_cell_volume 114.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Sr Sr1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O3RbSr", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nRb\n0.00 0.00 0.00\nSr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.45499999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09138", "zmatrix": "K\nTe 1 4.0\nN 2 2.3 1 54\nN 2 2.3 1 54 3 -121\nO 1 2.3 3 45 4 -55", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [N][Te][N].[N].[N]\nO (1b) [K]O[K].[N].[N].[N].[N]\nK (1b) [O][K].[O]\nN (2c) [Te][N][Te].[O].[O]", "cif_p1": "data_KTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTeN2O\n_chemical_formula_sum 'K1 Te1 N2 O1'\n_cell_volume 95.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.2 0.5 0.5 1.0\n Te Te0 1 0.71 0.0 0.0 1.0\n N N2 1 0.7 0.0 0.5 1.0\n N N3 1 0.7 0.5 0.0 1.0\n O O4 1 0.7 0.5 0.5 1.0\n", "composition": "KN2OTe", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.20 0.50 0.50\nTe\n0.71 0.00 0.00\nN\n0.70 0.00 0.50\nN\n0.70 0.50 0.00\nO\n0.70 0.50 0.50", "composition_energy": 0.631, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09145", "zmatrix": "In\nPb 1 3.8\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nN 1 2.2 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pb]\nN (1b) [In][N][In]\nIn (1b) [N][In]([N])[N].[N].[N].[N]\nN (2c) [In][N][In]", "cif_p1": "data_InPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPbN3\n_chemical_formula_sum 'In1 Pb1 N3'\n_cell_volume 83.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "InN3Pb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nIn\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.4689999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09151", "zmatrix": "Cr\nAs 1 3.2\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nCr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cr]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_CrAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAsN3\n_chemical_formula_sum 'Cr1 As1 N3'\n_cell_volume 52.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsCrN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.531, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09152", "zmatrix": "Sr\nMn 1 3.9\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mn]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_SrMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMnO3\n_chemical_formula_sum 'Sr1 Mn1 O3'\n_cell_volume 91.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnO3Sr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.50 0.50 0.50\nMn\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.428, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09154", "zmatrix": "Zr\nBi 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrBiO2F\n_chemical_formula_sum 'Zr1 Bi1 O2 F1'\n_cell_volume 79.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFO2Zr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZr\n0.51 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7570000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09158", "zmatrix": "Cs\nY 1 3.9\nN 2 2.4 1 59\nO 3 2.4 1 45 2 97\nF 2 2.5 4 50 1 63", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y](F)(F)[N]\nF (1b) [O][Cs].[O][Cs].F[Y].[Y]\nN (1c) [Y][N][Y].[O][Cs].[O][Cs]\nO (1d) [Cs]O[Cs].[N].[N].[F].[F]\nCs (1d) [O][Cs].[O].[F].[F]", "cif_p1": "data_CsYNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 4.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsYNOF\n_chemical_formula_sum 'Cs1 Y1 N1 O1 F1'\n_cell_volume 107.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.65 0.5 0.5 1.0\n Y Y0 1 0.22 0.0 0.0 1.0\n N N3 1 0.14 0.5 0.0 1.0\n O O4 1 0.14 0.5 0.5 1.0\n F F2 1 0.37 0.0 0.5 1.0\n", "composition": "CsFNOY", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCs\n0.65 0.50 0.50\nY\n0.22 0.00 0.00\nN\n0.14 0.50 0.00\nO\n0.14 0.50 0.50\nF\n0.37 0.00 0.50", "composition_energy": 0.296, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09159", "zmatrix": "W\nW 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[W]\nF (1b) F[W].[W]\nO (1c) [W]O[W]\nW (1d) [O][W](F)(F)([O])([O])[O]\nO (1d) [W]O[W]", "cif_p1": "data_W2O2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W2O2F\n_chemical_formula_sum 'W2 O2 F1'\n_cell_volume 70.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2W2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nW\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.304, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09160", "zmatrix": "Co\nOs 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nOs (1a) [N][Os]([N])([N])([N])([N])[N]\nCo (1b) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Co]\nN (3d) [Os][N][Os]", "cif_p1": "data_CoOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoOsN3\n_chemical_formula_sum 'Co1 Os1 N3'\n_cell_volume 58.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CoN3Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.258, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09165", "zmatrix": "Cs\nFe 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Fe]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[N].[N].[N].[N].[O]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsFeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsFeN2O\n_chemical_formula_sum 'Cs1 Fe1 N2 O1'\n_cell_volume 82.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsFeN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.256, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09179", "zmatrix": "Te\nAu 1 3.9\nS 2 2.2 1 54\nO 2 2.2 1 55 3 121\nO 2 2.2 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Te]\nS (1b) [Au]S[Au]\nO (1c) [Au]O[Au]\nO (1d) [Au]O[Au]\nAu (1d) [O][Au]([S])([S])([O])([O])[O]", "cif_p1": "data_TeAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeAuSO2\n_chemical_formula_sum 'Te1 Au1 S1 O2'\n_cell_volume 87.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuO2STe", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTe\n0.00 0.00 0.00\nAu\n0.50 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8310000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09181", "zmatrix": "Mg\nMn 1 3.1\nS 2 2.3 1 64\nO 2 2.1 1 46 3 -124\nO 2 2.3 3 65 4 97", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O][Mg][O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Mg]S1([Mg])[Mn@]2([O])[Mg][Mn@]1([Mg]2)[O]\nO (1c) [O][Mn@]12O[Mn@]([Mg]1)([Mg]2)[O]\nO (1d) [Mn]O[Mn]([S])[S]\nMn (1d) [O][Mn]([S])([S])([O])([O])[O]", "cif_p1": "data_MgMnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMnSO2\n_chemical_formula_sum 'Mg1 Mn1 S1 O2'\n_cell_volume 68.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.87 0.0 0.0 1.0\n Mn Mn1 1 0.59 0.5 0.5 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.65 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "MgMnO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.87 0.00 0.00\nMn\n0.59 0.50 0.50\nS\n0.35 0.00 0.50\nO\n0.65 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.518, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09183", "zmatrix": "Rb\nCr 1 3.7\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nO 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nRb (1a) [O][Rb].[O].[O].[O].[O].[O]\nCr (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cr]\nO (3d) [Rb]O[Rb]", "cif_p1": "data_RbCrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCrO3\n_chemical_formula_sum 'Rb1 Cr1 O3'\n_cell_volume 79.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrO3Rb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRb\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.235, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09192", "zmatrix": "Sr\nTi 1 3.4\nN 2 2.2 1 53\nO 2 2.2 1 43 3 146\nO 1 2.2 3 52 4 71", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([O])([O])[N]\nN (1b) [O][Sr][N]([Sr][O])([Ti])[Ti]\nO (1c) [Ti]O[Ti].O=[Sr].O=[Sr]\nO (1d) [O][Sr]O[Sr].[N].[N].[O]\nSr (1d) [O][Sr][O].[N].[N].[O].[O]", "cif_p1": "data_SrTiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTiNO2\n_chemical_formula_sum 'Sr1 Ti1 N1 O2'\n_cell_volume 80.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.59 0.5 0.5 1.0\n Ti Ti0 1 0.23 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n", "composition": "NO2SrTi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.59 0.50 0.50\nTi\n0.23 0.00 0.00\nN\n0.20 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.09 0.50 0.50", "composition_energy": 0.441, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09200", "zmatrix": "Bi\nB 1 3.6\nS 2 2.1 1 45\nO 2 2.2 1 42 3 153\nO 2 1.4 3 106 4 -110", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O][Bi]([S])[O].[O].[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [B]S([Bi])([Bi])[B].[O].[O]\nO (1c) [B]1S[Bi]2S[B]S[Bi](S1)O2.[O].[O]\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_BiBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiBSO2\n_chemical_formula_sum 'Bi1 B1 S1 O2'\n_cell_volume 67.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.06 0.0 0.0 1.0\n B B1 1 0.61 0.5 0.5 1.0\n S S2 1 0.47 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "BBiO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBi\n0.06 0.00 0.00\nB\n0.61 0.50 0.50\nS\n0.47 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 1.092, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09205", "zmatrix": "Rb\nSi 1 3.8\nO 2 2.2 1 55\nO 2 2.2 3 90 1 45\nO 3 2.2 4 45 1 -55", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [O][Si]([O])([O])[O]\nRb (1b) [O][Rb].[O]\nO (1b) [Rb]O[Rb].[O].[O].[O].[O]\nO (2c) [Si]O[Si].[O].[O]", "cif_p1": "data_RbSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSiO3\n_chemical_formula_sum 'Rb1 Si1 O3'\n_cell_volume 82.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.33 0.5 0.5 1.0\n Si Si0 1 0.82 0.0 0.0 1.0\n O O2 1 0.83 0.0 0.5 1.0\n O O3 1 0.83 0.5 0.0 1.0\n O O4 1 0.83 0.5 0.5 1.0\n", "composition": "O3RbSi", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.33 0.50 0.50\nSi\n0.82 0.00 0.00\nO\n0.83 0.00 0.50\nO\n0.83 0.50 0.00\nO\n0.83 0.50 0.50", "composition_energy": 0.35537864077669906, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09208", "zmatrix": "Cs\nGa 1 3.9\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ga]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[N].[N].[N].[N].[O]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsGaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsGaN2O\n_chemical_formula_sum 'Cs1 Ga1 N2 O1'\n_cell_volume 88.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsGaN2O", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6579999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09220", "zmatrix": "Zn\nZn 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nZn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Zn]\nO (1c) [Zn]O[Zn]\nZn (1d) [N][Zn]([O])([O])([N])([N])[N]\nN (2e) [Zn][N][Zn]", "cif_p1": "data_Zn2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zn2N2O\n_chemical_formula_sum 'Zn2 N2 O1'\n_cell_volume 59.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OZn2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.446, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09225", "zmatrix": "Be\nAg 1 3.2\nS 1 2.2 2 68\nO 1 2.0 2 52 3 -108\nO 1 1.6 4 91 2 53", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O][Ag]([S])([S])[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Be]S([Ag])([Ag])[Be].[O].[O]\nO (1c) [O][Be]O[Be][O].[Ag].[Ag]\nO (1d) [Be][O]\nBe (1d) [O][Be][O].[O].[S].[S]", "cif_p1": "data_BeAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAgSO2\n_chemical_formula_sum 'Be1 Ag1 S1 O2'\n_cell_volume 63.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.59 0.5 0.5 1.0\n Ag Ag0 1 0.96 0.0 0.0 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AgBeO2S", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBe\n0.59 0.50 0.50\nAg\n0.96 0.00 0.00\nS\n0.37 0.00 0.50\nO\n0.58 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.515, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09228", "zmatrix": "Ca\nY 1 3.4\nO 1 2.2 2 43\nO 1 2.2 2 43 3 170\nO 1 2.1 3 105 4 -105", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [O][Ca]O[Ca].[O].[O].[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [O][Ca]O[Ca][O].[Y].[Y]", "cif_p1": "data_CaYO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaYO3\n_chemical_formula_sum 'Ca1 Y1 O3'\n_cell_volume 80.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.5 0.5 0.5 1.0\n Y Y0 1 0.16 0.0 0.0 1.0\n O O2 1 0.37 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CaO3Y", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.50 0.50 0.50\nY\n0.16 0.00 0.00\nO\n0.37 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.49, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09229", "zmatrix": "B\nMo 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Mo].[Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [O][Mo](F)(F)([O])([O])[O]", "cif_p1": "data_BMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMoO2F\n_chemical_formula_sum 'B1 Mo1 O2 F1'\n_cell_volume 66.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BFMoO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nB\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.40599999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09235", "zmatrix": "Ca\nHf 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hf]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [N][Ca][O].[N].[O].[F].[F]", "cif_p1": "data_CaHfNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaHfNOF\n_chemical_formula_sum 'Ca1 Hf1 N1 O1 F1'\n_cell_volume 76.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Hf Hf0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFHfNO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.51 0.50 0.50\nHf\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.489, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09246", "zmatrix": "Be\nNi 1 2.7\nN 1 1.8 2 46\nO 1 1.8 2 46 3 156\nO 1 1.7 3 96 4 -96", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N][Ni]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Be][N]([Be][O])([Ni])[Ni]\nO (1c) [O][Be]O[Be][O].[Ni].[Ni]\nO (1d) [Be]O[Be]\nBe (1d) [N][Be][O].[N].[O].[O].[O]", "cif_p1": "data_BeNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.55\n_cell_length_c 3.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeNiNO2\n_chemical_formula_sum 'Be1 Ni1 N1 O2'\n_cell_volume 44.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.42 0.5 0.5 1.0\n Ni Ni0 1 0.16 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n", "composition": "BeNNiO2", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.42 0.50 0.50\nNi\n0.16 0.00 0.00\nN\n0.37 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.89 0.50 0.50", "composition_energy": 0.28900000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09265", "zmatrix": "Ni\nPt 1 3.1\nS 1 2.2 2 52\nO 1 2.2 2 44 3 149\nO 2 1.9 4 100 3 119", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O][Ni]([S])([S])[O]\nS (1b) [O][Pt]S([Pt][O])([Ni])[Ni]\nO (1c) [Ni]O[Ni].[O][Pt].[O][Pt]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]\nO (1d) [Pt]O[Pt]([S])[S]", "cif_p1": "data_NiPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiPtSO2\n_chemical_formula_sum 'Ni1 Pt1 S1 O2'\n_cell_volume 77.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.29 0.0 0.0 1.0\n Pt Pt1 1 0.46 0.5 0.5 1.0\n S S2 1 0.17 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "NiO2PtS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNi\n0.29 0.00 0.00\nPt\n0.46 0.50 0.50\nS\n0.17 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.489, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09270", "zmatrix": "Co\nTe 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Co].[Co]\nN (1c) [Co][N][Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co](F)(F)([O])([O])[N]", "cif_p1": "data_CoTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoTeNOF\n_chemical_formula_sum 'Co1 Te1 N1 O1 F1'\n_cell_volume 59.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFNOTe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5910000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09276", "zmatrix": "Ga\nBi 1 3.4\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nO (1b) [Ga]O[Ga]\nGa (1b) [O][Ga]([O])[O].[O].[O].[O]\nO (2c) [Ga]O[Ga]", "cif_p1": "data_GaBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaBiO3\n_chemical_formula_sum 'Ga1 Bi1 O3'\n_cell_volume 60.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiGaO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.1130000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09281", "zmatrix": "Fe\nGe 1 3.3\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nN (1b) [Fe][N][Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]", "cif_p1": "data_FeGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeGeNO2\n_chemical_formula_sum 'Fe1 Ge1 N1 O2'\n_cell_volume 54.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeGeNO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.581, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09285", "zmatrix": "Cu\nSb 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nCu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cu]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_CuSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSbN3\n_chemical_formula_sum 'Cu1 Sb1 N3'\n_cell_volume 66.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CuN3Sb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCu\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.661, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09287", "zmatrix": "Sr\nMn 1 3.4\nS 2 2.2 1 62\nO 2 2.1 1 53 3 -112\nO 2 1.8 4 93 1 51", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Mn]S1([Sr])([Sr])([Sr])[Mn]O[Sr]1\nO (1c) O1[Mn]2[Sr][Mn]1[Sr]2\nO (1d) [Mn]O[Mn]\nMn (1d) [O][Mn]([S])([S])([O])([O])[O]", "cif_p1": "data_SrMnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMnSO2\n_chemical_formula_sum 'Sr1 Mn1 S1 O2'\n_cell_volume 78.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.95 0.0 0.0 1.0\n Mn Mn1 1 0.58 0.5 0.5 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "MnO2SSr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.95 0.00 0.00\nMn\n0.58 0.50 0.50\nS\n0.43 0.00 0.50\nO\n0.55 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.6420000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09290", "zmatrix": "Sn\nRu 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Ru].[Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [O][Ru](F)(F)([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_SnRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnRuO2F\n_chemical_formula_sum 'Sn1 Ru1 O2 F1'\n_cell_volume 71.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RuSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSn\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7930000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09295", "zmatrix": "Na\nTl 1 3.7\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nO (1b) [Na]O[Na]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Na]O[Na]", "cif_p1": "data_NaTlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTlO3\n_chemical_formula_sum 'Na1 Tl1 O3'\n_cell_volume 74.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NaO3Tl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.51 0.50 0.50\nTl\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8900000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09302", "zmatrix": "Al\nRu 1 2.9\nN 1 1.9 2 47\nN 1 1.9 2 47 3 -149\nN 1 1.9 3 96 4 96", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Al][N][Al]\nAl (1b) [N][Al]([N])([N])([N])([N])[N]\nN (2c) [N][Al][N]([Al][N])([Ru])[Ru]", "cif_p1": "data_AlRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlRuN3\n_chemical_formula_sum 'Al1 Ru1 N3'\n_cell_volume 54.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.52 0.5 0.5 1.0\n Ru Ru0 1 0.84 0.0 0.0 1.0\n N N2 1 0.57 0.0 0.5 1.0\n N N3 1 0.57 0.5 0.0 1.0\n N N4 1 0.03 0.5 0.5 1.0\n", "composition": "AlN3Ru", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.52 0.50 0.50\nRu\n0.84 0.00 0.00\nN\n0.57 0.00 0.50\nN\n0.57 0.50 0.00\nN\n0.03 0.50 0.50", "composition_energy": 0.768, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09305", "zmatrix": "Fe\nRe 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Re].[Re]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_FeReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeReNOF\n_chemical_formula_sum 'Fe1 Re1 N1 O1 F1'\n_cell_volume 62.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeNORe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.258, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09307", "zmatrix": "Ba\nBa 1 4.3\nO 2 2.5 1 55\nO 2 2.5 3 90 1 -45\nF 2 2.5 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ba]\nF (1b) F[Ba].[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[F].[F]", "cif_p1": "data_Ba2O2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 4.94\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2O2F\n_chemical_formula_sum 'Ba2 O2 F1'\n_cell_volume 120.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ba Ba1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "Ba2FO2", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.00 0.00 0.00\nBa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8980000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09314", "zmatrix": "Mo\nPb 1 3.5\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo]", "cif_p1": "data_MoPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPbO3\n_chemical_formula_sum 'Mo1 Pb1 O3'\n_cell_volume 67.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoO3Pb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMo\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8990000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09316", "zmatrix": "Co\nAs 1 3.3\nO 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nF 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Co].[Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_CoAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAsO2F\n_chemical_formula_sum 'Co1 As1 O2 F1'\n_cell_volume 55.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsCoFO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCo\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.493, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09321", "zmatrix": "Ir\nRu 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Ir].[Ir]\nN (1c) [Ir][N][Ir]\nO (1d) [Ir]O[Ir]\nIr (1d) [N][Ir](F)(F)([O])([O])[N]", "cif_p1": "data_IrRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrRuNOF\n_chemical_formula_sum 'Ir1 Ru1 N1 O1 F1'\n_cell_volume 66.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrNORu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.308, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09324", "zmatrix": "Tl\nNi 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1b) F[Tl].[Tl]\nN (1c) [Tl][N][Tl]\nTl (1d) [N][Tl]([O])[N].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlNiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlNiNOF\n_chemical_formula_sum 'Tl1 Ni1 N1 O1 F1'\n_cell_volume 83.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNiOTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.51 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8740000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09328", "zmatrix": "Rb\nPd 1 3.5\nN 2 2.1 1 57\nO 2 2.1 3 89 1 55\nO 2 2.2 4 80 3 -84", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Pd][N]([Pd][O])([Rb])[Rb]\nO (1c) [O][Pd]O[Pd]O[Rb].[Rb]\nPd (1d) [N][Pd]([O])([O])([O])([O])[N]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_RbPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPdNO2\n_chemical_formula_sum 'Rb1 Pd1 N1 O2'\n_cell_volume 70.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 1.0 0.0 0.0 1.0\n Pd Pd1 1 0.54 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "NO2PdRb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n1.00 0.00 0.00\nPd\n0.54 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.277, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09330", "zmatrix": "Mn\nRu 1 3.2\nS 2 2.3 1 65\nO 2 2.1 1 44 3 -128\nO 2 2.2 3 64 4 101", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O][Mn]([S])([S])[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Mn]S1([Mn])[Ru@]2([O])[Mn][Ru@]1([Mn]2)[O]\nO (1c) [O][Ru]O[Ru][O].[Mn].[Mn]\nO (1d) [O][Ru](O[Ru]([S])[S])[O]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]", "cif_p1": "data_MnRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnRuSO2\n_chemical_formula_sum 'Mn1 Ru1 S1 O2'\n_cell_volume 71.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.86 0.0 0.0 1.0\n Ru Ru1 1 0.57 0.5 0.5 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.67 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "MnO2RuS", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMn\n0.86 0.00 0.00\nRu\n0.57 0.50 0.50\nS\n0.32 0.00 0.50\nO\n0.67 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.463, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09332", "zmatrix": "Ta\nFe 1 2.9\nN 2 2.0 1 45\nN 2 2.0 1 45 3 171\nO 1 1.9 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N][Fe]([N])([N])[N]\nTa (1b) [N][Ta]([O])([O])([N])([N])[N]\nO (1b) [Ta]O[Ta]\nN (2c) [O][Ta][N]([Ta][O])([Fe])[Fe]", "cif_p1": "data_TaFeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaFeN2O\n_chemical_formula_sum 'Ta1 Fe1 N2 O1'\n_cell_volume 67.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.45 0.5 0.5 1.0\n Fe Fe0 1 0.33 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "FeN2OTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.45 0.50 0.50\nFe\n0.33 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.29200000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09333", "zmatrix": "Ag\nRu 1 3.5\nS 2 2.3 1 70\nO 2 2.1 1 50 3 -110\nO 2 1.9 4 86 1 52", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [S][Ag][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ru]S([Ru][O])([Ag])[Ag]\nO (1c) [O][Ru]O[Ru][O].[Ag].[Ag]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]([S])[S]", "cif_p1": "data_AgRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgRuSO2\n_chemical_formula_sum 'Ag1 Ru1 S1 O2'\n_cell_volume 76.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.91 0.0 0.0 1.0\n Ru Ru1 1 0.49 0.5 0.5 1.0\n S S2 1 0.27 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "AgO2RuS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.91 0.00 0.00\nRu\n0.49 0.50 0.50\nS\n0.27 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.486, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09334", "zmatrix": "Y\nSn 1 3.6\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [N][Y]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nSn (1b) [N][Sn]([N])([N])[N].[N].[N]\nN (3c) [Sn][N][Sn]", "cif_p1": "data_YSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSnN3\n_chemical_formula_sum 'Y1 Sn1 N3'\n_cell_volume 70.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3SnY", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nY\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8459999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09344", "zmatrix": "B\nOs 1 2.9\nN 1 1.9 2 45\nN 1 1.9 2 45 3 165\nN 2 1.7 3 108 4 -107", "atoms_params": {}, "local_env": "P4mm\nB (1a) [N][B]([N])([N])[N]\nOs (1b) [N][Os]([N])([N])([N])([N])[N]\nN (1b) [Os][N][Os]\nN (2c) [N][Os][N]([Os][N])([B])[B]", "cif_p1": "data_BOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BOsN3\n_chemical_formula_sum 'B1 Os1 N3'\n_cell_volume 57.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.27 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.34 0.0 0.5 1.0\n N N3 1 0.34 0.5 0.0 1.0\n N N4 1 0.94 0.5 0.5 1.0\n", "composition": "BN3Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nB\n0.27 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.34 0.00 0.50\nN\n0.34 0.50 0.00\nN\n0.94 0.50 0.50", "composition_energy": 0.42400000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09346", "zmatrix": "Ca\nSn 1 3.5\nO 1 2.3 2 42\nO 1 2.3 2 42 3 177\nO 1 2.3 4 72 3 -73", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [O][Sn]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [O][Ca]O[Ca].[O].[O].[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [O][Ca]O[Ca][O].[Sn].[Sn]", "cif_p1": "data_CaSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSnO3\n_chemical_formula_sum 'Ca1 Sn1 O3'\n_cell_volume 86.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.55 0.5 0.5 1.0\n Sn Sn0 1 0.2 0.0 0.0 1.0\n O O2 1 0.39 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "CaO3Sn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.55 0.50 0.50\nSn\n0.20 0.00 0.00\nO\n0.39 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.9850000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09358", "zmatrix": "Hf\nTe 1 3.4\nN 1 2.2 2 45\nO 1 2.0 3 103 2 117\nF 1 2.2 4 82 2 45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N][Te][N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Hf]1[Te][Hf]([Te]1)([O])F\nN (1c) [O][Hf][N]([Hf][O])([Te])[Te]\nHf (1d) [N][Hf](F)(F)([O])([O])[N]\nO (1d) [N][Hf](O[Hf](F)F)[N]", "cif_p1": "data_HfTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTeNOF\n_chemical_formula_sum 'Hf1 Te1 N1 O1 F1'\n_cell_volume 78.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.48 0.5 0.5 1.0\n Te Te0 1 0.1 0.0 0.0 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.55 0.0 0.5 1.0\n", "composition": "FHfNOTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.48 0.50 0.50\nTe\n0.10 0.00 0.00\nN\n0.37 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.55 0.00 0.50", "composition_energy": 0.649, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09362", "zmatrix": "Cu\nRh 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Rh].[Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [O][Rh](F)(F)([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_CuRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuRhO2F\n_chemical_formula_sum 'Cu1 Rh1 O2 F1'\n_cell_volume 63.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFO2Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCu\n0.00 0.00 0.00\nRh\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22799999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09365", "zmatrix": "Tl\nW 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[W]\nF (1b) F[Tl].[Tl]\nN (1c) [Tl][N][Tl]\nTl (1d) [N][Tl]([O])[N].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlWNOF\n_chemical_formula_sum 'Tl1 W1 N1 O1 F1'\n_cell_volume 81.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOTlW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.51 0.50 0.50\nW\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9260000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09372", "zmatrix": "Ba\nAu 1 3.7\nO 2 2.1 1 52\nO 2 2.1 1 52 3 128\nO 2 2.1 4 86 3 -86", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Au]O[Au]\nAu (1b) [O][Au]([O])([O])([O])([O])[O]\nO (2c) O1[Ba]O[Au]O[Au]1.[Ba]", "cif_p1": "data_BaAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAuO3\n_chemical_formula_sum 'Ba1 Au1 O3'\n_cell_volume 75.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.02 0.0 0.0 1.0\n Au Au1 1 0.53 0.5 0.5 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AuBaO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.02 0.00 0.00\nAu\n0.53 0.50 0.50\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.583, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09373", "zmatrix": "In\nTe 1 3.9\nO 2 2.2 1 54\nO 2 1.9 3 92 1 135\nF 2 2.2 4 91 3 90", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) [O][Te]F.O=[Te].[In].[In]\nO (1c) [Te]O[Te]\nO (1d) O=[Te].[Te]\nTe (1d) [O][Te]F.[O].[O].[O].[F]", "cif_p1": "data_InTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InTeO2F\n_chemical_formula_sum 'In1 Te1 O2 F1'\n_cell_volume 87.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.01 0.0 0.0 1.0\n Te Te1 1 0.53 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.52 0.0 0.5 1.0\n", "composition": "FInO2Te", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nIn\n0.01 0.00 0.00\nTe\n0.53 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.52 0.00 0.50", "composition_energy": 1.167, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09377", "zmatrix": "Ir\nOs 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Os].[Os]\nO (1c) [Os]O[Os]\nOs (1d) [O][Os](F)(F)([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_IrOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrOsO2F\n_chemical_formula_sum 'Ir1 Os1 O2 F1'\n_cell_volume 62.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrO2Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.00 0.00 0.00\nOs\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.27999999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09378", "zmatrix": "Na\nSc 1 3.7\nN 2 2.2 1 44\nN 2 2.2 1 44 3 153\nO 1 2.0 4 53 3 -59", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([N])([N])[N]\nO (1b) [Na]O[Na].[N].[N].[N].[N]\nNa (1b) [O][Na].[N].[N].[N].[N].[O]\nN (2c) [Sc]N=[Sc].[O][Na].[O][Na]", "cif_p1": "data_NaScN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaScN2O\n_chemical_formula_sum 'Na1 Sc1 N2 O1'\n_cell_volume 68.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.64 0.5 0.5 1.0\n Sc Sc0 1 0.1 0.0 0.0 1.0\n N N2 1 0.26 0.0 0.5 1.0\n N N3 1 0.26 0.5 0.0 1.0\n O O4 1 0.15 0.5 0.5 1.0\n", "composition": "N2NaOSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.64 0.50 0.50\nSc\n0.10 0.00 0.00\nN\n0.26 0.00 0.50\nN\n0.26 0.50 0.00\nO\n0.15 0.50 0.50", "composition_energy": 0.247, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09382", "zmatrix": "Hf\nCr 1 3.0\nN 2 1.9 1 48\nN 2 1.9 1 48 3 -145\nO 2 1.8 3 96 4 96", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [N][Hf]([O])([O])([N])([N])[N].[O].[O]\nO (1b) [Cr]O[Cr]\nCr (1b) [N][Cr]([O])([O])([N])([N])[N]\nN (2c) [Hf][N]12[Cr]O[Hf]2O[Cr]1", "cif_p1": "data_HfCrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCrN2O\n_chemical_formula_sum 'Hf1 Cr1 N2 O1'\n_cell_volume 54.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.89 0.0 0.0 1.0\n Cr Cr1 1 0.54 0.5 0.5 1.0\n N N2 1 0.59 0.0 0.5 1.0\n N N3 1 0.59 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "CrHfN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nHf\n0.89 0.00 0.00\nCr\n0.54 0.50 0.50\nN\n0.59 0.00 0.50\nN\n0.59 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.28500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09384", "zmatrix": "Cs\nCo 1 3.6\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nN 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [N][Cs].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Co][N][Co]\nCo (1b) [N][Co]([N])([N])([N])([N])[N]\nN (2c) [Co][N][Co]", "cif_p1": "data_CsCoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCoN3\n_chemical_formula_sum 'Cs1 Co1 N3'\n_cell_volume 68.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CoCsN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCs\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.266, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09390", "zmatrix": "Ba\nW 1 3.6\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1c) [W]O[W]\nW (1d) [N][W]([O])([O])([N])([N])[N]\nN (2e) [W][N][W]", "cif_p1": "data_BaWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaWN2O\n_chemical_formula_sum 'Ba1 W1 N2 O1'\n_cell_volume 69.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaN2OW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.629, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09397", "zmatrix": "La\nTe 1 3.5\nN 2 2.1 1 49\nN 2 2.1 1 49 3 136\nO 2 2.2 3 84 4 84", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([O])([O])([O])([O])([N])([N])[N].[N].[N].[N].[N]\nTe (1b) [N][Te][O].[N].[N].[N].[O]\nO (1b) [Te]O[Te]\nN (2c) [Te][N]([La])([La])[Te]", "cif_p1": "data_LaTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTeN2O\n_chemical_formula_sum 'La1 Te1 N2 O1'\n_cell_volume 73.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.1 0.0 0.0 1.0\n Te Te1 1 0.54 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LaN2OTe", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLa\n0.10 0.00 0.00\nTe\n0.54 0.50 0.50\nN\n0.49 0.00 0.50\nN\n0.49 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.613, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09398", "zmatrix": "K\nAu 1 3.7\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nN 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Au]\nN (1b) [K][N][K]\nK (1b) [N][K].[N].[N].[N].[N].[N]\nN (2c) [K][N][K]", "cif_p1": "data_KAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAuN3\n_chemical_formula_sum 'K1 Au1 N3'\n_cell_volume 80.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AuKN3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.281, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09408", "zmatrix": "Rb\nBa 1 4.0\nO 2 2.3 1 55\nO 2 2.3 3 90 1 -45\nO 2 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ba]O[Ba]\nBa (1b) [O][Ba][O].[O].[O].[O].[O]\nO (2c) [Ba]O[Ba]", "cif_p1": "data_RbBaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBaO3\n_chemical_formula_sum 'Rb1 Ba1 O3'\n_cell_volume 98.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ba Ba1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO3Rb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.00 0.00 0.00\nBa\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5840000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09420", "zmatrix": "Y\nSc 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Sc].[Sc]\nO (1c) [Sc]O[Sc]\nSc (1d) [O][Sc](F)(F)([O])([O])[O]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_YScO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YScO2F\n_chemical_formula_sum 'Y1 Sc1 O2 F1'\n_cell_volume 70.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2ScY", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nY\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.261, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09425", "zmatrix": "Be\nIn 1 4.7\nS 1 2.2 2 54\nO 2 2.2 1 71 3 168\nO 2 2.0 3 35 4 95", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [S][Be][S].[O].[O]\nS (1b) [O][In]S([In][O])([Be])[Be]\nO (1c) [O][In]O[In][O].[Be].[Be]\nO (1d) [In]O[In]([S])[S]\nIn (1d) [O][In]([O])[O].[O].[S].[S]", "cif_p1": "data_BeInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeInSO2\n_chemical_formula_sum 'Be1 In1 S1 O2'\n_cell_volume 84.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.01 0.0 0.0 1.0\n In In1 1 0.83 0.5 0.5 1.0\n S S2 1 0.1 0.0 0.5 1.0\n O O3 1 0.91 0.5 0.0 1.0\n O O4 1 0.36 0.5 0.5 1.0\n", "composition": "BeInO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBe\n0.01 0.00 0.00\nIn\n0.83 0.50 0.50\nS\n0.10 0.00 0.50\nO\n0.91 0.50 0.00\nO\n0.36 0.50 0.50", "composition_energy": 1.078, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09429", "zmatrix": "Tl\nIr 1 3.6\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nO 3 2.1 4 45 1 55", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [N][Ir]([N])([N])[N]\nTl (1b) [O][Tl][O]\nO (1b) [Tl]O[Tl].[N].[N].[N].[N]\nN (2c) [Ir][N][Ir].[O].[O]", "cif_p1": "data_TlIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlIrN2O\n_chemical_formula_sum 'Tl1 Ir1 N2 O1'\n_cell_volume 71.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.77 0.5 0.5 1.0\n Ir Ir0 1 0.27 0.0 0.0 1.0\n N N2 1 0.27 0.0 0.5 1.0\n N N3 1 0.27 0.5 0.0 1.0\n O O4 1 0.27 0.5 0.5 1.0\n", "composition": "IrN2OTl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTl\n0.77 0.50 0.50\nIr\n0.27 0.00 0.00\nN\n0.27 0.00 0.50\nN\n0.27 0.50 0.00\nO\n0.27 0.50 0.50", "composition_energy": 0.9510000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09430", "zmatrix": "La\nPb 1 4.0\nO 1 2.3 2 55\nO 1 2.3 2 55 3 121\nO 1 2.3 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nO (1b) [La]O[La]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [La]O[La]", "cif_p1": "data_LaPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPbO3\n_chemical_formula_sum 'La1 Pb1 O3'\n_cell_volume 96.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaO3Pb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLa\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8600000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09431", "zmatrix": "Ga\nIr 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ga]\nO (1b) [Ir]O[Ir]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) [Ir]O[Ir]", "cif_p1": "data_GaIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaIrO3\n_chemical_formula_sum 'Ga1 Ir1 O3'\n_cell_volume 61.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaIrO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6680000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09432", "zmatrix": "Nb\nRh 1 3.0\nN 2 2.1 1 45\nN 2 2.1 1 45 3 166\nN 1 1.9 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N][Rh]([N])([N])[N]\nNb (1b) [N][Nb]([N])([N])([N])([N])[N]\nN (1b) [Nb][N][Nb]\nN (2c) [N][Nb][N]([Nb][N])([Rh])[Rh]", "cif_p1": "data_NbRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbRhN3\n_chemical_formula_sum 'Nb1 Rh1 N3'\n_cell_volume 71.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.46 0.5 0.5 1.0\n Rh Rh0 1 0.35 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n N N4 1 0.91 0.5 0.5 1.0\n", "composition": "N3NbRh", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.46 0.50 0.50\nRh\n0.35 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nN\n0.91 0.50 0.50", "composition_energy": 0.319, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09451", "zmatrix": "Li\nZn 1 3.2\nN 1 1.8 2 54\nN 1 1.8 2 54 3 121\nO 1 1.8 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Zn]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiZnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 3.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnN2O\n_chemical_formula_sum 'Li1 Zn1 N2 O1'\n_cell_volume 48.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN2OZn", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.51 0.50 0.50\nZn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.34700000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09454", "zmatrix": "Ir\nRh 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_IrRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrRhNOF\n_chemical_formula_sum 'Ir1 Rh1 N1 O1 F1'\n_cell_volume 63.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrNORh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.305, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09461", "zmatrix": "In\nSi 1 3.2\nN 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[In]\nN (1b) [Si][N][Si]\nO (1c) [Si]O[Si]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_InSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 3.67\n_cell_length_c 3.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InSiNO2\n_chemical_formula_sum 'In1 Si1 N1 O2'\n_cell_volume 49.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.01 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InNO2Si", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nIn\n0.01 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9233786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09466", "zmatrix": "Ge\nTe 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nGe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ge]\nTe (1b) [N][Te][N].[N].[N].[N].[N]\nN (3c) [Te][N][Te]", "cif_p1": "data_GeTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeTeN3\n_chemical_formula_sum 'Ge1 Te1 N3'\n_cell_volume 63.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN3Te", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGe\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.984, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09476", "zmatrix": "Si\nAs 1 3.0\nN 2 2.0 1 44\nO 2 2.0 1 45 3 161\nO 2 1.7 4 103 3 103", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N][Si]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][As][N]([As][O])([Si])[Si]\nO (1c) [O][As]O[As][O].[Si].[Si]\nO (1d) [As]O[As]\nAs (1d) [O][As]([O])[O].[N].[N].[O]", "cif_p1": "data_SiAsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiAsNO2\n_chemical_formula_sum 'Si1 As1 N1 O2'\n_cell_volume 55.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.17 0.0 0.0 1.0\n As As1 1 0.54 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AsNO2Si", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSi\n0.17 0.00 0.00\nAs\n0.54 0.50 0.50\nN\n0.42 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.633378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09479", "zmatrix": "Cs\nSb 1 4.2\nN 1 2.4 2 55\nO 1 2.4 3 90 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Cs].[Cs]\nN (1c) [Cs][N][Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[F].[F]", "cif_p1": "data_CsSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8\n_cell_length_b 4.8\n_cell_length_c 4.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSbNOF\n_chemical_formula_sum 'Cs1 Sb1 N1 O1 F1'\n_cell_volume 110.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFNOSb", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.673, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09496", "zmatrix": "La\nSb 1 3.5\nN 2 2.1 1 54\nN 2 2.1 1 54 3 122\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([O])([O])([O])([O])([N])([N])([N])([N])([N])([N])[N]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nO (1b) [Sb]O[Sb]\nN (2c) [Sb][N]([La])([La])[Sb]", "cif_p1": "data_LaSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSbN2O\n_chemical_formula_sum 'La1 Sb1 N2 O1'\n_cell_volume 69.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.02 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LaN2OSb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.02 0.00 0.00\nSb\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6640000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09497", "zmatrix": "Cu\nSn 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Cu].[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu](F)(F)([O])([O])[O]", "cif_p1": "data_CuSnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSnO2F\n_chemical_formula_sum 'Cu1 Sn1 O2 F1'\n_cell_volume 60.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFO2Sn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.51 0.50 0.50\nSn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.742, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09503", "zmatrix": "V\nSn 1 3.9\nS 1 2.3 2 43\nO 1 2.2 2 51 3 142\nO 1 1.8 4 97 3 110", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [S][Sn][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][V]S([V][O])([Sn])[Sn]\nO (1c) [V]O[V].[Sn].[Sn]\nO (1d) O=[V]\nV (1d) [O][V]([S])([S])([O])[O]", "cif_p1": "data_VSnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSnSO2\n_chemical_formula_sum 'V1 Sn1 S1 O2'\n_cell_volume 81.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.58 0.5 0.5 1.0\n Sn Sn0 1 0.02 0.0 0.0 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2SSnV", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nV\n0.58 0.50 0.50\nSn\n0.02 0.00 0.00\nS\n0.40 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.9770000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09504", "zmatrix": "Be\nFe 1 3.1\nN 1 1.8 2 55\nO 1 1.8 2 55 3 120\nF 1 1.8 2 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) [Be]F.[Be]\nN (1c) [Be][N][Be]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be]F.[N].[N].[O].[F]", "cif_p1": "data_BeFeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.55\n_cell_length_c 3.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeFeNOF\n_chemical_formula_sum 'Be1 Fe1 N1 O1 F1'\n_cell_volume 44.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFFeNO", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.277, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09509", "zmatrix": "Na\nAs 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Na].[Na]\nO (1c) [Na]O[Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[O].[O].[O].[F].[F]", "cif_p1": "data_NaAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAsO2F\n_chemical_formula_sum 'Na1 As1 O2 F1'\n_cell_volume 69.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFNaO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.509, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09513", "zmatrix": "La\nGa 1 3.7\nS 1 3.9 2 81\nO 1 2.4 2 47 3 -102\nO 3 2.5 1 42 4 -92", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [S][Ga][S].[O].[O]\nS (1b) [O][La]S([La][O])([Ga])[Ga]\nO (1c) [O][La@]12O[La@]([Ga]1)([Ga]2)[O]\nO (1d) [La]O[La]([S])[S]\nLa (1d) [O][La]([S])([S])([O])([O])[O]", "cif_p1": "data_LaGaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89\n_cell_length_b 4.89\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaGaSO2\n_chemical_formula_sum 'La1 Ga1 S1 O2'\n_cell_volume 116.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.7 0.5 0.5 1.0\n Ga Ga0 1 0.95 0.0 0.0 1.0\n S S2 1 0.07 0.0 0.5 1.0\n O O3 1 0.73 0.5 0.0 1.0\n O O4 1 0.15 0.5 0.5 1.0\n", "composition": "GaLaO2S", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nLa\n0.70 0.50 0.50\nGa\n0.95 0.00 0.00\nS\n0.07 0.00 0.50\nO\n0.73 0.50 0.00\nO\n0.15 0.50 0.50", "composition_energy": 0.8260000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09522", "zmatrix": "Ti\nSn 1 3.2\nN 1 2.0 2 45\nO 1 2.0 2 46 3 153\nO 1 2.2 3 78 4 80", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N][Sn]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ti][N]([Ti][O])([Sn])[Sn]\nO (1c) [O][Ti@]12O[Ti@]([Sn]1)([Sn]2)[O]\nTi (1d) [N][Ti]([O])([O])([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSnNO2\n_chemical_formula_sum 'Ti1 Sn1 N1 O2'\n_cell_volume 62.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.57 0.5 0.5 1.0\n Sn Sn0 1 0.17 0.0 0.0 1.0\n N N2 1 0.46 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "NO2SnTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.57 0.50 0.50\nSn\n0.17 0.00 0.00\nN\n0.46 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.7730000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09530", "zmatrix": "Na\nRu 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Na]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]\nO (2c) [Ru]O[Ru]", "cif_p1": "data_NaRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaRuO3\n_chemical_formula_sum 'Na1 Ru1 O3'\n_cell_volume 60.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NaO3Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.266, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09533", "zmatrix": "Na\nCr 1 3.1\nS 1 3.2 2 75\nO 2 2.1 1 45 3 123\nO 1 2.1 3 42 4 99", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr]([S])([S])[O]\nS (1b) [Na]OS(O[Na])([Cr])[Cr]\nO (1c) [Cr]O[Cr].[O][Na].[O][Na]\nO (1d) [Na]O[S].[O][Na].[O].[S]\nNa (1d) [O][Na].[O].[O].[O]", "cif_p1": "data_NaCrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCrSO2\n_chemical_formula_sum 'Na1 Cr1 S1 O2'\n_cell_volume 76.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.74 0.5 0.5 1.0\n Cr Cr0 1 0.93 0.0 0.0 1.0\n S S2 1 0.18 0.0 0.5 1.0\n O O3 1 0.86 0.5 0.0 1.0\n O O4 1 0.25 0.5 0.5 1.0\n", "composition": "CrNaO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.74 0.50 0.50\nCr\n0.93 0.00 0.00\nS\n0.18 0.00 0.50\nO\n0.86 0.50 0.00\nO\n0.25 0.50 0.50", "composition_energy": 0.439, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09540", "zmatrix": "V\nAu 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[V]\nAu (1b) [N][Au]([N])([N])([N])([N])[N]\nN (3c) [Au][N][Au]", "cif_p1": "data_VAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAuN3\n_chemical_formula_sum 'V1 Au1 N3'\n_cell_volume 64.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AuN3V", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.00 0.00 0.00\nAu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.262, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09544", "zmatrix": "Co\nAs 1 2.9\nN 2 2.0 1 43\nN 2 2.0 1 43 3 175\nO 2 1.7 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N][Co]([N])([N])[N]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [O][As][N]([As][O])([Co])[Co]", "cif_p1": "data_CoAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAsN2O\n_chemical_formula_sum 'Co1 As1 N2 O1'\n_cell_volume 55.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.22 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "AsCoN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCo\n0.22 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.521, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09546", "zmatrix": "Mn\nPd 1 2.9\nN 1 2.0 2 46\nO 1 2.0 2 45 3 162\nO 2 1.9 4 105 3 109", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N][Mn]([O])([O])[N]\nN (1b) [O][Pd][N]([Pd][O])([Mn])[Mn]\nO (1c) [Mn]O[Mn].[O][Pd].[O][Pd]\nPd (1d) [N][Pd]([O])([O])([O])([O])[N]\nO (1d) [Pd]O[Pd]([O])([O])([N])[N]", "cif_p1": "data_MnPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnPdNO2\n_chemical_formula_sum 'Mn1 Pd1 N1 O2'\n_cell_volume 61.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.28 0.0 0.0 1.0\n Pd Pd1 1 0.48 0.5 0.5 1.0\n N N2 1 0.3 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "MnNO2Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.28 0.00 0.00\nPd\n0.48 0.50 0.50\nN\n0.30 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.25, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09551", "zmatrix": "Ni\nAu 1 3.0\nS 1 2.6 2 68\nO 1 2.1 2 45 3 -121\nO 1 2.0 3 53 4 95", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O][Au]([S])([S])[O]\nS (1b) [Au]S12([Au])([Ni]O2)[Ni]O1\nO (1c) [O][Ni@]12O[Ni@]([Au]1)([Au]2)[O]\nNi (1d) [O][Ni]1([O])([O])([S])SO1\nO (1d) [S][Ni]1OS1.[Ni]", "cif_p1": "data_NiAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAuSO2\n_chemical_formula_sum 'Ni1 Au1 S1 O2'\n_cell_volume 68.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.64 0.5 0.5 1.0\n Au Au0 1 0.84 0.0 0.0 1.0\n S S2 1 0.26 0.0 0.5 1.0\n O O3 1 0.7 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "AuNiO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNi\n0.64 0.50 0.50\nAu\n0.84 0.00 0.00\nS\n0.26 0.00 0.50\nO\n0.70 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.448, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09555", "zmatrix": "Sn\nHg 1 3.7\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sn]\nN (1b) [Hg][N][Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg]([O])([O])([O])([O])[N]", "cif_p1": "data_SnHgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnHgNO2\n_chemical_formula_sum 'Sn1 Hg1 N1 O2'\n_cell_volume 78.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgNO2Sn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSn\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.141, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09556", "zmatrix": "Na\nTe 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Na].[Na]\nN (1c) [Na][N][Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[N].[N].[O].[F].[F]", "cif_p1": "data_NaTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTeNOF\n_chemical_formula_sum 'Na1 Te1 N1 O1 F1'\n_cell_volume 76.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNaOTe", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6070000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09579", "zmatrix": "Ca\nOs 1 3.3\nN 2 2.1 1 52\nO 2 2.2 1 42 3 153\nO 1 2.1 3 53 4 74", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N][Os]([O])([O])[N]\nN (1b) [O][Ca][N]([Ca][O])([Os])[Os]\nO (1c) [Os]O[Os].O=[Ca].O=[Ca]\nO (1d) [O][Ca]O[Ca].[N].[N].[O]\nCa (1d) [O][Ca][O].[N].[N].[O].[O]", "cif_p1": "data_CaOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaOsNO2\n_chemical_formula_sum 'Ca1 Os1 N1 O2'\n_cell_volume 70.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.52 0.5 0.5 1.0\n Os Os0 1 0.17 0.0 0.0 1.0\n N N2 1 0.15 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CaNO2Os", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.52 0.50 0.50\nOs\n0.17 0.00 0.00\nN\n0.15 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.46399999999999997, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09580", "zmatrix": "Hg\nHg 1 3.9\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_Hg2NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hg2NOF\n_chemical_formula_sum 'Hg2 N1 O1 F1'\n_cell_volume 88.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHg2NO", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nHg\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9490000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09584", "zmatrix": "Ti\nCr 1 2.8\nN 2 1.9 1 48\nO 2 1.9 1 47 3 -149\nO 2 1.9 3 90 4 93", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [Ti][N]([Cr])([Cr])[Ti]\nO (1c) O1[Cr]2[Ti][Cr]1[Ti]2\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr]([O])([O])([O])([O])[N]", "cif_p1": "data_TiCrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCrNO2\n_chemical_formula_sum 'Ti1 Cr1 N1 O2'\n_cell_volume 54.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.99 0.0 0.0 1.0\n Cr Cr1 1 0.76 0.5 0.5 1.0\n N N2 1 0.76 0.0 0.5 1.0\n O O3 1 0.78 0.5 0.0 1.0\n O O4 1 0.26 0.5 0.5 1.0\n", "composition": "CrNO2Ti", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nTi\n0.99 0.00 0.00\nCr\n0.76 0.50 0.50\nN\n0.76 0.00 0.50\nO\n0.78 0.50 0.00\nO\n0.26 0.50 0.50", "composition_energy": 0.221, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09616", "zmatrix": "Ca\nTa 1 3.6\nN 2 2.1 1 53\nN 2 2.1 1 53 3 -123\nN 1 2.1 3 47 4 -56", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta](=[N])([N])[N]\nCa (1b) [N][Ca][N].[N].[N].[N].[N]\nN (1b) [N][Ca][N][Ca].[N].[N].[N]\nN (2c) [N][Ca][N]([Ca][N])([Ta])[Ta]", "cif_p1": "data_CaTaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTaN3\n_chemical_formula_sum 'Ca1 Ta1 N3'\n_cell_volume 75.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.04 0.5 0.5 1.0\n Ta Ta0 1 0.52 0.0 0.0 1.0\n N N2 1 0.51 0.0 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n N N4 1 0.54 0.5 0.5 1.0\n", "composition": "CaN3Ta", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.04 0.50 0.50\nTa\n0.52 0.00 0.00\nN\n0.51 0.00 0.50\nN\n0.51 0.50 0.00\nN\n0.54 0.50 0.50", "composition_energy": 0.526, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09617", "zmatrix": "Re\nNi 1 3.3\nN 1 1.9 2 55\nO 1 1.9 2 55 3 -120\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nN (1b) [Re][N][Re]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReNiNO2\n_chemical_formula_sum 'Re1 Ni1 N1 O2'\n_cell_volume 57.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NNiO2Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nNi\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.27, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09621", "zmatrix": "Mo\nPt 1 3.5\nN 1 2.0 2 55\nO 1 2.0 2 55 3 120\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Mo].[Mo]\nN (1c) [Mo][N][Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo](F)(F)([O])([O])[N]", "cif_p1": "data_MoPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPtNOF\n_chemical_formula_sum 'Mo1 Pt1 N1 O1 F1'\n_cell_volume 66.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNOPt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMo\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.315, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09622", "zmatrix": "Ir\nRh 1 3.0\nN 1 2.0 2 46\nO 1 2.0 3 97 2 -111\nF 1 2.2 4 68 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N][Rh][N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Ir]1[Rh][Ir]([Rh]1)([O])F.[Rh].[Rh]\nN (1c) [O][Ir][N]([Ir][O])([Rh])[Rh]\nIr (1d) [N][Ir](F)(F)([O])([O])[N]\nO (1d) [N][Ir](O[Ir](F)F)[N]", "cif_p1": "data_IrRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrRhNOF\n_chemical_formula_sum 'Ir1 Rh1 N1 O1 F1'\n_cell_volume 65.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.6 0.5 0.5 1.0\n Rh Rh0 1 0.85 0.0 0.0 1.0\n N N3 1 0.66 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n F F2 1 0.4 0.0 0.5 1.0\n", "composition": "FIrNORh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.60 0.50 0.50\nRh\n0.85 0.00 0.00\nN\n0.66 0.50 0.00\nO\n0.11 0.50 0.50\nF\n0.40 0.00 0.50", "composition_energy": 0.305, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09623", "zmatrix": "La\nW 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La]([O])([O])([O])([O])([O])([O])([O])([O])([N])([N])[N]\nN (1b) [W][N][W]\nO (1c) [W]O[W]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_LaWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaWNO2\n_chemical_formula_sum 'La1 W1 N1 O2'\n_cell_volume 67.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaNO2W", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.273, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09624", "zmatrix": "Sr\nBi 1 3.9\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_SrBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBiO3\n_chemical_formula_sum 'Sr1 Bi1 O3'\n_cell_volume 91.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiO3Sr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.933, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09627", "zmatrix": "Ta\nGa 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([O])([O])([O])([O])[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_TaGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaGaO2F\n_chemical_formula_sum 'Ta1 Ga1 O2 F1'\n_cell_volume 60.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaO2Ta", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTa\n0.00 0.00 0.00\nGa\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6660000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09629", "zmatrix": "Zr\nMo 1 3.1\nN 2 2.1 1 45\nO 2 2.2 1 44 3 172\nO 1 1.9 4 103 3 107", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N][Mo]([O])([O])[N]\nN (1b) [O][Zr][N]([Zr][O])([Mo])[Mo]\nO (1c) [Mo]O[Mo].[O][Zr].[O][Zr]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]([N])[N]", "cif_p1": "data_ZrMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrMoNO2\n_chemical_formula_sum 'Zr1 Mo1 N1 O2'\n_cell_volume 74.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.48 0.5 0.5 1.0\n Mo Mo0 1 0.26 0.0 0.0 1.0\n N N2 1 0.32 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "MoNO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.48 0.50 0.50\nMo\n0.26 0.00 0.00\nN\n0.32 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.314, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09632", "zmatrix": "Ni\nIr 1 2.9\nN 2 2.0 1 45\nO 2 2.0 3 95 1 -101\nF 2 2.1 4 70 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N][Ni][N].[F].[F]\nF (1b) [O][Ir]1[Ni][Ir]([Ni]1)([O])F\nN (1c) [O][Ir][N]([Ir][O])([Ni])[Ni]\nIr (1d) [N][Ir](F)(F)([O])([O])[N]\nO (1d) [N][Ir](O[Ir](F)F)[N]", "cif_p1": "data_NiIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiIrNOF\n_chemical_formula_sum 'Ni1 Ir1 N1 O1 F1'\n_cell_volume 65.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.7 0.0 0.0 1.0\n Ir Ir1 1 0.57 0.5 0.5 1.0\n N N3 1 0.61 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n F F2 1 0.39 0.0 0.5 1.0\n", "composition": "FIrNNiO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNi\n0.70 0.00 0.00\nIr\n0.57 0.50 0.50\nN\n0.61 0.50 0.00\nO\n0.07 0.50 0.50\nF\n0.39 0.00 0.50", "composition_energy": 0.267, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09634", "zmatrix": "Y\nRu 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nY (1a) [N][Y]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([N])([N])[N]\nN (2e) [Ru][N][Ru]", "cif_p1": "data_YRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YRuN2O\n_chemical_formula_sum 'Y1 Ru1 N2 O1'\n_cell_volume 60.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2ORuY", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nY\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.326, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09636", "zmatrix": "In\nRe 1 3.7\nN 1 2.1 2 55\nO 1 2.1 2 55 3 120\nF 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[In].[In]\nN (1c) [In][N][In]\nO (1d) [In]O[In]\nIn (1d) [O][In](F)F.[N].[N].[O]", "cif_p1": "data_InReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InReNOF\n_chemical_formula_sum 'In1 Re1 N1 O1 F1'\n_cell_volume 77.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInNORe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8440000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09641", "zmatrix": "Re\nRh 1 3.4\nN 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nO 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nN (1b) [Re][N][Re]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReRhNO2\n_chemical_formula_sum 'Re1 Rh1 N1 O2'\n_cell_volume 58.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2ReRh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.308, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09646", "zmatrix": "Y\nTl 1 3.4\nO 2 2.3 1 43\nO 2 2.3 1 43 3 171\nO 2 2.3 4 73 3 -74", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])[O].[O].[O].[O].[O]\nTl (1b) [O][Tl]([O])[O].[O].[O].[O]\nO (1b) [O][Tl]([O])[O].[O][Tl].[O]\nO (2c) [O][Tl]O[Tl][O].[Y].[Y]", "cif_p1": "data_YTlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTlO3\n_chemical_formula_sum 'Y1 Tl1 O3'\n_cell_volume 81.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.17 0.0 0.0 1.0\n Tl Tl1 1 0.53 0.5 0.5 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3TlY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.17 0.00 0.00\nTl\n0.53 0.50 0.50\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9320000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09650", "zmatrix": "Ag\nB 1 2.9\nN 2 2.0 1 46\nN 2 2.0 1 46 3 159\nO 1 1.9 3 109 4 -108", "atoms_params": {}, "local_env": "P4mm\nB (1a) [N][B]([N])([N])[N]\nO (1b) [Ag]O[Ag]([N])([N])([N])[N]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [O][Ag][N]([Ag][O])([B])[B]", "cif_p1": "data_AgBN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBN2O\n_chemical_formula_sum 'Ag1 B1 N2 O1'\n_cell_volume 61.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.5 0.5 0.5 1.0\n B B0 1 0.3 0.0 0.0 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AgBN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAg\n0.50 0.50 0.50\nB\n0.30 0.00 0.00\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.41400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09660", "zmatrix": "Re\nSb 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Sb].[Sb]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb]([O])[O].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_ReSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReSbO2F\n_chemical_formula_sum 'Re1 Sb1 O2 F1'\n_cell_volume 82.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2ReSb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRe\n0.00 0.00 0.00\nSb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.685, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09669", "zmatrix": "Na\nPt 1 3.6\nN 2 2.1 1 53\nO 2 2.1 3 87 1 -46\nF 2 2.1 4 88 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Na]\nF (1b) F[Pt].[Pt]\nN (1c) [Pt][N][Pt].[Na].[Na]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_NaPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPtNOF\n_chemical_formula_sum 'Na1 Pt1 N1 O1 F1'\n_cell_volume 71.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.52 0.5 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNaOPt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.00 0.00 0.00\nPt\n0.52 0.50 0.50\nN\n0.49 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.289, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09677", "zmatrix": "Rb\nLa 1 4.2\nO 2 2.4 1 54\nO 2 2.4 3 89 1 -45\nF 2 2.4 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Rb]\nF (1b) F[La].[La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [O][La](F)(F)([O])([O])[O]", "cif_p1": "data_RbLaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 4.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbLaO2F\n_chemical_formula_sum 'Rb1 La1 O2 F1'\n_cell_volume 112.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n La La1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaO2Rb", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nRb\n0.00 0.00 0.00\nLa\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22699999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09679", "zmatrix": "Ga\nSi 1 2.9\nN 2 2.0 1 45\nN 2 2.0 1 45 3 172\nN 1 2.0 4 77 3 -78", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N][Si]([N])([N])[N]\nGa (1b) [N][Ga]([N])[N].[N].[N].[N]\nN (1b) [N][Ga]([N])[N].[N][Ga].[N]\nN (2c) [N][Ga][N]([Ga][N])([Si])[Si]", "cif_p1": "data_GaSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSiN3\n_chemical_formula_sum 'Ga1 Si1 N3'\n_cell_volume 62.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.53 0.5 0.5 1.0\n Si Si0 1 0.36 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "GaN3Si", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.53 0.50 0.50\nSi\n0.36 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.7573786407766989, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09681", "zmatrix": "Li\nIn 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 -90", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [O][In]([O])[O].[O].[O].[O]\nLi (1b) [Li].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [In]O[In]", "cif_p1": "data_LiInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiInO3\n_chemical_formula_sum 'Li1 In1 O3'\n_cell_volume 74.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "InLiO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLi\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.804, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09682", "zmatrix": "La\nHf 1 3.5\nN 2 2.1 1 48\nO 2 2.1 1 48 3 142\nO 2 2.0 4 98 3 98", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La]([O])([O])([O])([O])([O])([O])[N].[N].[N].[O].[O]\nN (1b) [La][N]12[Hf]O[La]2O[Hf]1\nO (1c) O1[La]O[Hf]O[Hf]1.[La]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_LaHfNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaHfNO2\n_chemical_formula_sum 'La1 Hf1 N1 O2'\n_cell_volume 74.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.1 0.0 0.0 1.0\n Hf Hf1 1 0.52 0.5 0.5 1.0\n N N2 1 0.45 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "HfLaNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLa\n0.10 0.00 0.00\nHf\n0.52 0.50 0.50\nN\n0.45 0.00 0.50\nO\n0.45 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.278, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09683", "zmatrix": "As\nPd 1 3.3\nN 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nN (1b) [As][N][As]\nO (1c) [As]O[As]\nO (1d) [As]O[As]\nAs (1d) [O][As]([O])[O].[N].[N].[O]", "cif_p1": "data_AsPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPdNO2\n_chemical_formula_sum 'As1 Pd1 N1 O2'\n_cell_volume 53.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsNO2Pd", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAs\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.546, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09686", "zmatrix": "Rb\nPd 1 4.6\nS 1 2.7 2 54\nO 1 2.7 2 54 3 121\nO 1 2.7 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pd]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.31\n_cell_length_b 5.31\n_cell_length_c 5.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPdSO2\n_chemical_formula_sum 'Rb1 Pd1 S1 O2'\n_cell_volume 149.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2PdRbS", "crystal_llm_rep": "5.3 5.3 5.3\n90 90 90\nRb\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.482, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09690", "zmatrix": "Zn\nW 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]\nN (1b) [W][N][W]\nO (1c) [W]O[W]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_ZnWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnWNO2\n_chemical_formula_sum 'Zn1 W1 N1 O2'\n_cell_volume 62.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2WZn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.38, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09694", "zmatrix": "In\nBi 1 3.7\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[In]\nN (1b) [Bi][N][Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_InBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBiNO2\n_chemical_formula_sum 'In1 Bi1 N1 O2'\n_cell_volume 79.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiInNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.00 0.00 0.00\nBi\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.306, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09697", "zmatrix": "Sb\nPd 1 3.5\nS 2 2.3 1 47\nO 1 2.3 2 44 3 -170\nO 1 1.9 4 103 3 116", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O][Pd]([S])([S])[O]\nS (1b) [Pd]S([Sb])([Sb])[Pd].[O].[O]\nO (1c) [Sb]O[Sb].[O].[O].[Pd].[Pd]\nSb (1d) [O][Sb]([O])[O].[O].[S].[S]\nO (1d) [S][Sb][S].[O][Sb]", "cif_p1": "data_SbPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPdSO2\n_chemical_formula_sum 'Sb1 Pd1 S1 O2'\n_cell_volume 92.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.55 0.5 0.5 1.0\n Pd Pd0 1 0.25 0.0 0.0 1.0\n S S2 1 0.3 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "O2PdSSb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSb\n0.55 0.50 0.50\nPd\n0.25 0.00 0.00\nS\n0.30 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.891, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09709", "zmatrix": "La\nPt 1 3.4\nN 2 2.3 1 56\nO 2 2.3 1 43 3 143\nO 1 2.2 3 51 4 75", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N][Pt]([O])([O])[N]\nN (1b) [O][La][N]([La][O])([Pt])[Pt]\nO (1c) [O][La][La][O].[Pt]O[Pt]\nO (1d) [La]O[La]([O])([O])([N])[N]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LaPtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPtNO2\n_chemical_formula_sum 'La1 Pt1 N1 O2'\n_cell_volume 85.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.52 0.5 0.5 1.0\n Pt Pt0 1 0.21 0.0 0.0 1.0\n N N2 1 0.11 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LaNO2Pt", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.52 0.50 0.50\nPt\n0.21 0.00 0.00\nN\n0.11 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.28600000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09713", "zmatrix": "Ti\nCd 1 3.4\nN 1 2.1 2 46\nO 1 1.8 3 101 2 123\nF 1 2.0 2 53 4 -62", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N][Cd][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Ti]1[Cd][Ti]([Cd]1)([O])F\nN (1c) [O][Ti][N]([Ti][O])([Cd])[Cd]\nTi (1d) [N][Ti](F)(F)([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCdNOF\n_chemical_formula_sum 'Ti1 Cd1 N1 O1 F1'\n_cell_volume 65.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.07 0.0 0.0 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.51 0.0 0.5 1.0\n", "composition": "CdFNOTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.50 0.50 0.50\nCd\n0.07 0.00 0.00\nN\n0.40 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.51 0.00 0.50", "composition_energy": 0.424, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09716", "zmatrix": "Sr\nSi 1 3.5\nS 2 2.4 1 59\nO 1 2.4 2 43 3 -143\nO 1 2.3 3 48 4 79", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [S][Si][S].[O].[O]\nS (1b) [O][Sr]S([Sr][O])([Si])[Si]\nO (1c) [O][Sr]O[Sr][O].[Si].[Si]\nO (1d) [O][Sr]O[Sr].[O].[S].[S]\nSr (1d) [O][Sr][O].[O].[O].[S].[S]", "cif_p1": "data_SrSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSiSO2\n_chemical_formula_sum 'Sr1 Si1 S1 O2'\n_cell_volume 96.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.57 0.5 0.5 1.0\n Si Si0 1 0.29 0.0 0.0 1.0\n S S2 1 0.13 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "O2SSiSr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.57 0.50 0.50\nSi\n0.29 0.00 0.00\nS\n0.13 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.764378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09721", "zmatrix": "Ru\nPb 1 3.5\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 2 2.1 3 47 4 56", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N]\nPb (1b) [N][Pb][N].[N].[N].[N].[N]\nN (1b) [Pb][N][Pb].[N].[N].[N].[N]\nN (2c) [Ru][N][Ru].[N][Pb].[N][Pb]", "cif_p1": "data_RuPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuPbN3\n_chemical_formula_sum 'Ru1 Pb1 N3'\n_cell_volume 72.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.25 0.0 0.0 1.0\n Pb Pb1 1 0.71 0.5 0.5 1.0\n N N2 1 0.24 0.0 0.5 1.0\n N N3 1 0.24 0.5 0.0 1.0\n N N4 1 0.21 0.5 0.5 1.0\n", "composition": "N3PbRu", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRu\n0.25 0.00 0.00\nPb\n0.71 0.50 0.50\nN\n0.24 0.00 0.50\nN\n0.24 0.50 0.00\nN\n0.21 0.50 0.50", "composition_energy": 0.9259999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09728", "zmatrix": "Ir\nIr 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nIr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ir]\nO (1c) [Ir]O[Ir]\nIr (1d) [N][Ir]([O])([O])([N])([N])[N]\nN (2e) [Ir][N][Ir]", "cif_p1": "data_Ir2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir2N2O\n_chemical_formula_sum 'Ir2 N2 O1'\n_cell_volume 59.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "Ir2N2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIr\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.34400000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09736", "zmatrix": "Cr\nPd 1 3.3\nS 1 2.3 2 71\nO 1 2.0 2 52 3 -106\nO 1 2.4 3 64 4 91", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [S][Pd][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Cr]S([Cr][O])([Pd])[Pd]\nO (1c) [O][Cr]O[Cr][O].[Pd].[Pd]\nO (1d) [Cr]O[Cr]\nCr (1d) [O][Cr]([S])([S])([O])([O])[O]", "cif_p1": "data_CrPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrPdSO2\n_chemical_formula_sum 'Cr1 Pd1 S1 O2'\n_cell_volume 67.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.58 0.5 0.5 1.0\n Pd Pd0 1 1.0 0.0 0.0 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrO2PdS", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCr\n0.58 0.50 0.50\nPd\n1.00 0.00 0.00\nS\n0.34 0.00 0.50\nO\n0.59 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.457, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09744", "zmatrix": "Ta\nIr 1 2.9\nN 2 2.0 1 46\nO 1 2.0 2 45 3 -174\nO 1 1.9 4 95 3 105", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N][Ir]([O])([O])[N]\nN (1b) [O][Ta][N]([Ta][O])([Ir])[Ir]\nO (1c) [O][Ta]O[Ta][O].[Ir].[Ir]\nTa (1d) [N][Ta]([O])([O])([O])([O])[N]\nO (1d) [Ta]O[Ta]([N])[N]", "cif_p1": "data_TaIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaIrNO2\n_chemical_formula_sum 'Ta1 Ir1 N1 O2'\n_cell_volume 65.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.39 0.5 0.5 1.0\n Ir Ir0 1 0.25 0.0 0.0 1.0\n N N2 1 0.26 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.85 0.5 0.5 1.0\n", "composition": "IrNO2Ta", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.39 0.50 0.50\nIr\n0.25 0.00 0.00\nN\n0.26 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.85 0.50 0.50", "composition_energy": 0.343, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09757", "zmatrix": "Sc\nSi 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Si]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]\nN (2c) [Sc][N][Sc]", "cif_p1": "data_ScSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSiN3\n_chemical_formula_sum 'Sc1 Si1 N3'\n_cell_volume 72.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "N3ScSi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.36137864077669907, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09759", "zmatrix": "Cs\nRu 1 3.9\nO 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nO 1 2.2 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ru]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[O].[O].[O].[O].[O]\nO (2c) [Cs]O[Cs]", "cif_p1": "data_CsRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsRuO3\n_chemical_formula_sum 'Cs1 Ru1 O3'\n_cell_volume 89.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsO3Ru", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.281, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09762", "zmatrix": "Cs\nSn 1 3.9\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sn]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[N].[N].[N].[N].[O]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsSnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSnN2O\n_chemical_formula_sum 'Cs1 Sn1 N2 O1'\n_cell_volume 87.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CsN2OSn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.81, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09763", "zmatrix": "La\nTl 1 4.2\nN 1 2.4 2 55\nO 1 2.4 3 90 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[La].[La]\nN (1c) [La][N][La]\nO (1d) [La]O[La]\nLa (1d) [N][La](F)(F)([O])([O])[N]", "cif_p1": "data_LaTlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTlNOF\n_chemical_formula_sum 'La1 Tl1 N1 O1 F1'\n_cell_volume 111.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaNOTl", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nLa\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8760000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09770", "zmatrix": "Hf\nOs 1 3.7\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Hf].[Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [O][Hf](F)(F)([O])([O])[O]", "cif_p1": "data_HfOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfOsO2F\n_chemical_formula_sum 'Hf1 Os1 O2 F1'\n_cell_volume 74.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfO2Os", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.27899999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09782", "zmatrix": "Hg\nRh 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Rh]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_HgRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRhNOF\n_chemical_formula_sum 'Hg1 Rh1 N1 O1 F1'\n_cell_volume 83.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNORh", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nHg\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.617, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09784", "zmatrix": "Ti\nV 1 3.4\nN 2 1.9 1 54\nO 2 2.0 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[V].[V]\nN (1c) [V][N][V]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_TiVNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiVNOF\n_chemical_formula_sum 'Ti1 V1 N1 O1 F1'\n_cell_volume 59.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n V V1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOTiV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.00 0.00 0.00\nV\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21200000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09786", "zmatrix": "Ba\nTe 1 3.6\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nO 2 2.1 3 91 4 -91", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nTe (1b) [N][Te][O].[N].[N].[N].[O]\nO (1b) [Te]O[Te]\nN (2c) [Te][N][Te]", "cif_p1": "data_BaTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTeN2O\n_chemical_formula_sum 'Ba1 Te1 N2 O1'\n_cell_volume 73.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "BaN2OTe", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nTe\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.96, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09788", "zmatrix": "Rb\nIn 1 3.8\nN 2 2.4 1 57\nO 3 2.4 1 47 2 -96\nF 2 2.5 1 41 4 90", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N][In][N].[F].[F]\nF (1b) [O][Rb].[O][Rb].[F].[In].[In]\nN (1c) [In][N][In].[O][Rb].[O][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb].[N].[N].[F].[F]", "cif_p1": "data_RbInNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 4.74\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbInNOF\n_chemical_formula_sum 'Rb1 In1 N1 O1 F1'\n_cell_volume 106.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.43 0.5 0.5 1.0\n In In0 1 0.82 0.0 0.0 1.0\n N N3 1 0.89 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n F F2 1 0.63 0.0 0.5 1.0\n", "composition": "FInNORb", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nRb\n0.43 0.50 0.50\nIn\n0.82 0.00 0.00\nN\n0.89 0.50 0.00\nO\n0.93 0.50 0.50\nF\n0.63 0.00 0.50", "composition_energy": 0.8180000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09794", "zmatrix": "In\nB 1 3.2\nN 2 1.8 1 48\nN 2 1.8 1 48 3 137\nO 2 1.4 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N][In]([N])[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [B][O]\nB (1b) [N][B]([O])([N])[N].[N]\nN (2c) [B][N]([In])([In])[B].[O].[O]", "cif_p1": "data_InBN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBN2O\n_chemical_formula_sum 'In1 B1 N2 O1'\n_cell_volume 45.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.02 0.0 0.0 1.0\n B B1 1 0.57 0.5 0.5 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BInN2O", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nIn\n0.02 0.00 0.00\nB\n0.57 0.50 0.50\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.9769999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09795", "zmatrix": "Sc\nCr 1 3.0\nN 2 2.0 1 46\nN 2 2.0 1 46 3 159\nN 1 2.0 4 70 3 -71", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N][Cr]([N])([N])[N]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]([N])([N])([N])[N]\nN (2c) [N][Sc][N]([Sc][N])([Cr])[Cr]", "cif_p1": "data_ScCrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCrN3\n_chemical_formula_sum 'Sc1 Cr1 N3'\n_cell_volume 64.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.6 0.5 0.5 1.0\n Cr Cr0 1 0.38 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n N N4 1 0.1 0.5 0.5 1.0\n", "composition": "CrN3Sc", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.60 0.50 0.50\nCr\n0.38 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nN\n0.10 0.50 0.50", "composition_energy": 0.24100000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09806", "zmatrix": "Cd\nGe 1 3.4\nN 2 2.1 1 50\nN 2 2.1 1 50 3 134\nN 1 2.0 3 129 4 -122", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N][Ge]([N])([N])[N]\nN (1b) [Cd][N][Cd].[N].[N].[N].[N]\nCd (1b) [N][Cd][N].[N].[N].[N].[N]\nN (2c) [Ge][N][Ge].[N][Cd].[N][Cd]", "cif_p1": "data_CdGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGeN3\n_chemical_formula_sum 'Cd1 Ge1 N3'\n_cell_volume 68.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.46 0.5 0.5 1.0\n Ge Ge0 1 0.01 0.0 0.0 1.0\n N N2 1 0.06 0.0 0.5 1.0\n N N3 1 0.06 0.5 0.0 1.0\n N N4 1 0.95 0.5 0.5 1.0\n", "composition": "CdGeN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.46 0.50 0.50\nGe\n0.01 0.00 0.00\nN\n0.06 0.00 0.50\nN\n0.06 0.50 0.00\nN\n0.95 0.50 0.50", "composition_energy": 0.8139999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09809", "zmatrix": "Pt\nPt 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Pt].[Pt]\nN (1c) [Pt][N][Pt]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_Pt2NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt2NOF\n_chemical_formula_sum 'Pt2 N1 O1 F1'\n_cell_volume 67.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPt2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nPt\n0.00 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.339, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09819", "zmatrix": "Ir\nPt 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pt]\nN (1b) [Ir][N][Ir]\nIr (1b) [N][Ir]([N])([N])([N])([N])[N]\nN (2c) [Ir][N][Ir]", "cif_p1": "data_IrPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPtN3\n_chemical_formula_sum 'Ir1 Pt1 N3'\n_cell_volume 59.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "IrN3Pt", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIr\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.36000000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09820", "zmatrix": "Mg\nTl 1 3.7\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Tl]\nO (1b) [Mg]O[Mg]\nMg (1b) [N][Mg][O].[N].[N].[N].[O]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_MgTlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTlN2O\n_chemical_formula_sum 'Mg1 Tl1 N2 O1'\n_cell_volume 74.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgN2OTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMg\n0.51 0.50 0.50\nTl\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9890000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09822", "zmatrix": "Sr\nBe 1 3.5\nS 2 2.4 1 58\nO 1 2.4 2 43 3 -146\nO 1 2.3 3 50 4 79", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [S][Be][S].[O].[O]\nS (1b) [O][Sr]S([Sr][O])([Be])[Be]\nO (1c) [O][Sr]O[Sr][O].[Be].[Be]\nO (1d) [O][Sr]O[Sr].[O].[S].[S]\nSr (1d) [O][Sr][O].[O].[O].[S].[S]", "cif_p1": "data_SrBeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBeSO2\n_chemical_formula_sum 'Sr1 Be1 S1 O2'\n_cell_volume 97.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.54 0.5 0.5 1.0\n Be Be0 1 0.25 0.0 0.0 1.0\n S S2 1 0.12 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "BeO2SSr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.54 0.50 0.50\nBe\n0.25 0.00 0.00\nS\n0.12 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.7140000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09828", "zmatrix": "Sc\nNb 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[Nb].[Nb]\nO (1c) [Nb]O[Nb]\nO (1d) [Nb]O[Nb]\nNb (1d) [O][Nb](F)(F)([O])([O])[O]", "cif_p1": "data_ScNbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNbO2F\n_chemical_formula_sum 'Sc1 Nb1 O2 F1'\n_cell_volume 73.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNbO2Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.00 0.00 0.00\nNb\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.248, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09829", "zmatrix": "Na\nSi 1 3.2\nN 2 1.8 1 55\nN 2 1.8 3 90 1 -45\nN 2 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [N][Na].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nSi (1b) [N][Si]([N])([N])([N])([N])[N]\nN (1b) [Si][N][Si]\nN (2c) [Si][N][Si]", "cif_p1": "data_NaSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 3.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSiN3\n_chemical_formula_sum 'Na1 Si1 N3'\n_cell_volume 49.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NaSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nNa\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.3723786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09832", "zmatrix": "Na\nSn 1 3.5\nS 2 2.5 1 67\nO 2 2.2 1 47 3 -118\nO 2 2.4 3 65 4 96", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Sn]S([Sn][O])([Na])[Na].[Na].[Na]\nO (1c) [O][Sn]O[Sn][O].[Na].[Na]\nSn (1d) [O][Sn]([O])([O])[O].[S].[S]\nO (1d) [Sn]O[Sn]([S])[S]", "cif_p1": "data_NaSnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSnSO2\n_chemical_formula_sum 'Na1 Sn1 S1 O2'\n_cell_volume 88.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.92 0.0 0.0 1.0\n Sn Sn1 1 0.57 0.5 0.5 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "NaO2SSn", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nNa\n0.92 0.00 0.00\nSn\n0.57 0.50 0.50\nS\n0.34 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.9910000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09833", "zmatrix": "Na\nRh 1 3.5\nO 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nO (1b) [Na]O[Na]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Na]O[Na]", "cif_p1": "data_NaRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaRhO3\n_chemical_formula_sum 'Na1 Rh1 O3'\n_cell_volume 65.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "NaO3Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNa\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09837", "zmatrix": "K\nCo 1 3.4\nN 2 1.9 1 55\nO 2 1.9 1 54 3 121\nO 2 1.9 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Co][N][Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co]([O])([O])([O])([O])[N]", "cif_p1": "data_KCoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCoNO2\n_chemical_formula_sum 'K1 Co1 N1 O2'\n_cell_volume 58.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoKNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.238, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09842", "zmatrix": "Re\nHg 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nN (1b) [Re][N][Re]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReHgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReHgNO2\n_chemical_formula_sum 'Re1 Hg1 N1 O2'\n_cell_volume 61.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgNO2Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6400000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09847", "zmatrix": "Hg\nPd 1 3.7\nS 2 2.4 1 41\nO 2 2.2 1 49 3 154\nO 2 2.3 3 67 4 83", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [S][Hg][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Pd]S([Pd][O])([Hg])[Hg]\nO (1c) [O][Pd]O[Pd][O].[Hg].[Hg]\nPd (1d) [O][Pd]([S])([S])([O])([O])[O]\nO (1d) [Pd]O[Pd]([S])[S]", "cif_p1": "data_HgPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPdSO2\n_chemical_formula_sum 'Hg1 Pd1 S1 O2'\n_cell_volume 82.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.06 0.0 0.0 1.0\n Pd Pd1 1 0.54 0.5 0.5 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "HgO2PdS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nHg\n0.06 0.00 0.00\nPd\n0.54 0.50 0.50\nS\n0.33 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8270000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09849", "zmatrix": "In\nRe 1 3.7\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[In].[In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [O][In]([O])[O].[O].[F].[F]", "cif_p1": "data_InReO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InReO2F\n_chemical_formula_sum 'In1 Re1 O2 F1'\n_cell_volume 77.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInO2Re", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8350000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09851", "zmatrix": "Re\nSn 1 3.5\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Re].[Re]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReSnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReSnNOF\n_chemical_formula_sum 'Re1 Sn1 N1 O1 F1'\n_cell_volume 67.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOReSn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRe\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.812, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09856", "zmatrix": "Fe\nRu 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Ru].[Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [O][Ru](F)(F)([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_FeRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeRuO2F\n_chemical_formula_sum 'Fe1 Ru1 O2 F1'\n_cell_volume 64.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeO2Ru", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.00 0.00 0.00\nRu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.239, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09860", "zmatrix": "Hg\nB 1 3.4\nS 2 2.2 1 56\nO 1 2.2 2 44 3 -152\nO 3 2.2 1 51 4 -79", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [S][B][S].[O].[O]\nS (1b) [O][Hg]S([Hg][O])([B])[B]\nO (1c) [O][Hg]O[Hg][O].[B].[B]\nO (1d) [Hg]O[Hg]([S])([S])([O])[O]\nHg (1d) [O][Hg]([S])([S])([O])([O])[O]", "cif_p1": "data_HgBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgBSO2\n_chemical_formula_sum 'Hg1 B1 S1 O2'\n_cell_volume 81.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.57 0.5 0.5 1.0\n B B0 1 0.25 0.0 0.0 1.0\n S S2 1 0.16 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "BHgO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHg\n0.57 0.50 0.50\nB\n0.25 0.00 0.00\nS\n0.16 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.9590000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09861", "zmatrix": "Ca\nRu 1 3.5\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nN 1 2.0 3 46 4 55", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N]\nCa (1b) [N][Ca][N].[N].[N].[N].[N]\nN (1b) [N][Ca][N][Ca].[N].[N].[N]\nN (2c) [N][Ca][N]([Ca][N])([Ru])[Ru]", "cif_p1": "data_CaRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaRuN3\n_chemical_formula_sum 'Ca1 Ru1 N3'\n_cell_volume 69.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.67 0.5 0.5 1.0\n Ru Ru0 1 0.2 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n N N3 1 0.2 0.5 0.0 1.0\n N N4 1 0.17 0.5 0.5 1.0\n", "composition": "CaN3Ru", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.67 0.50 0.50\nRu\n0.20 0.00 0.00\nN\n0.20 0.00 0.50\nN\n0.20 0.50 0.00\nN\n0.17 0.50 0.50", "composition_energy": 0.501, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09866", "zmatrix": "Sn\nIr 1 3.3\nN 2 2.0 1 49\nO 2 2.0 1 46 3 143\nO 2 2.0 4 80 3 -85", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N][Sn]([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Sn][N]([Ir])([Ir])[Sn]\nO (1c) [O][Ir]O[Ir][O].[Sn].[Sn]\nO (1d) [Ir]O[Ir]([O])[O]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_SnIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnIrNO2\n_chemical_formula_sum 'Sn1 Ir1 N1 O2'\n_cell_volume 64.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.11 0.0 0.0 1.0\n Ir Ir1 1 0.51 0.5 0.5 1.0\n N N2 1 0.47 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrNO2Sn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSn\n0.11 0.00 0.00\nIr\n0.51 0.50 0.50\nN\n0.47 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.829, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09867", "zmatrix": "Mn\nMo 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_MnMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnMoNOF\n_chemical_formula_sum 'Mn1 Mo1 N1 O1 F1'\n_cell_volume 60.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnMoNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.50 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.248, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09875", "zmatrix": "K\nSb 1 3.6\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nO 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N][K].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nO (1b) [Sb]O[Sb]\nN (2c) [Sb][N][Sb]", "cif_p1": "data_KSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSbN2O\n_chemical_formula_sum 'K1 Sb1 N2 O1'\n_cell_volume 72.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KN2OSb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.00 0.00 0.00\nSb\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6819999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09881", "zmatrix": "Ta\nSi 1 3.1\nS 2 2.2 1 60\nO 2 2.0 1 47 3 -124\nO 2 2.4 3 69 4 92", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Si]S([Ta])([Ta])([Ta])([Ta])[Si].[O].[O]\nO (1c) [O][Si@]12O[Si@]([Ta]1)([Ta]2)[O]\nO (1d) [O][Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_TaSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSiSO2\n_chemical_formula_sum 'Ta1 Si1 S1 O2'\n_cell_volume 68.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.86 0.0 0.0 1.0\n Si Si1 1 0.6 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2SSiTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.86 0.00 0.00\nSi\n0.60 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.62 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6103786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09884", "zmatrix": "Zn\nFe 1 3.0\nN 2 2.0 1 44\nN 2 2.0 1 44 3 165\nO 2 1.7 3 103 4 -102", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N][Zn]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Fe]O[Fe]\nFe (1b) [N][Fe]([O])([O])([N])([N])[N]\nN (2c) [O][Fe][N]([Fe][O])([Zn])[Zn]", "cif_p1": "data_ZnFeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnFeN2O\n_chemical_formula_sum 'Zn1 Fe1 N2 O1'\n_cell_volume 55.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.15 0.0 0.0 1.0\n Fe Fe1 1 0.48 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "FeN2OZn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.15 0.00 0.00\nFe\n0.48 0.50 0.50\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.335, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09892", "zmatrix": "Al\nSn 1 3.1\nO 1 1.9 2 48\nO 1 1.9 2 48 3 -141\nO 1 1.8 3 96 4 96", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [O][Sn]([O])([O])[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Al]O[Al]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (2c) [O][Al]O[Al][O].[Sn].[Sn]", "cif_p1": "data_AlSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSnO3\n_chemical_formula_sum 'Al1 Sn1 O3'\n_cell_volume 55.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.59 0.5 0.5 1.0\n Sn Sn0 1 0.98 0.0 0.0 1.0\n O O2 1 0.64 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n", "composition": "AlO3Sn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.59 0.50 0.50\nSn\n0.98 0.00 0.00\nO\n0.64 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.11 0.50 0.50", "composition_energy": 1.2520000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09897", "zmatrix": "Sb\nRu 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sb]\nRu (1b) [N][Ru]([O])([O])([N])([N])[N]\nO (1b) [Ru]O[Ru]\nN (2c) [Ru][N][Ru]", "cif_p1": "data_SbRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbRuN2O\n_chemical_formula_sum 'Sb1 Ru1 N2 O1'\n_cell_volume 62.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2ORuSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7030000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09909", "zmatrix": "Ti\nZn 1 3.4\nS 2 2.2 1 44\nO 1 2.2 2 46 3 175\nO 1 1.7 4 99 3 114", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [S][Zn][S].[O].[O]\nS (1b) [O][Ti]S([Ti][O])([Zn])[Zn]\nO (1c) [O][Ti]O[Ti][O].[Zn].[Zn]\nO (1d) O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])[O]", "cif_p1": "data_TiZnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiZnSO2\n_chemical_formula_sum 'Ti1 Zn1 S1 O2'\n_cell_volume 81.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.55 0.5 0.5 1.0\n Zn Zn0 1 0.21 0.0 0.0 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "O2STiZn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTi\n0.55 0.50 0.50\nZn\n0.21 0.00 0.00\nS\n0.32 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.535, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09918", "zmatrix": "Hf\nIr 1 3.1\nO 2 2.1 1 44\nO 2 2.1 1 44 3 166\nO 2 2.0 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [O][Hf]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Ir]O[Ir]([O])([O])([O])[O]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) [O][Ir]O[Ir][O].[Hf].[Hf]", "cif_p1": "data_HfIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfIrO3\n_chemical_formula_sum 'Hf1 Ir1 O3'\n_cell_volume 66.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.18 0.0 0.0 1.0\n Ir Ir1 1 0.48 0.5 0.5 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "HfIrO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.18 0.00 0.00\nIr\n0.48 0.50 0.50\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.325, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09926", "zmatrix": "Na\nMo 1 3.1\nS 1 3.2 2 72\nO 2 2.2 1 45 3 124\nO 1 2.1 3 42 4 98", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O][Mo]([S])([S])[O]\nS (1b) [Mo]S[Mo].[O][Na].[O][Na]\nO (1c) [Mo]O[Mo].[O][Na].[O][Na]\nNa (1d) [O][Na].[O].[O].[O]\nO (1d) [O][Na].[O][Na].[O].[S].[S]", "cif_p1": "data_NaMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMoSO2\n_chemical_formula_sum 'Na1 Mo1 S1 O2'\n_cell_volume 78.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.66 0.5 0.5 1.0\n Mo Mo0 1 0.82 0.0 0.0 1.0\n S S2 1 0.11 0.0 0.5 1.0\n O O3 1 0.77 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "MoNaO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.66 0.50 0.50\nMo\n0.82 0.00 0.00\nS\n0.11 0.00 0.50\nO\n0.77 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 0.48, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09929", "zmatrix": "Si\nNi 1 3.3\nS 2 2.1 1 44\nO 2 2.1 1 43 3 165\nO 2 1.8 3 104 4 -106", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [S][Si][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Ni]S([Ni][O])([Si])[Si]\nO (1c) [O][Ni]O[Ni][O].[Si].[Si]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni]([S])([S])([O])([O])[O]", "cif_p1": "data_SiNiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiNiSO2\n_chemical_formula_sum 'Si1 Ni1 S1 O2'\n_cell_volume 68.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.16 0.0 0.0 1.0\n Ni Ni1 1 0.53 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "NiO2SSi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSi\n0.16 0.00 0.00\nNi\n0.53 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.5443786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09930", "zmatrix": "Nb\nIn 1 3.4\nN 1 2.1 2 45\nO 1 2.1 2 47 3 150\nO 1 1.9 4 98 3 102", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N][In]([O])[N].[O].[O].[O].[O].[O]\nN (1b) [O][Nb][N]([Nb][O])([In])[In]\nO (1c) [O][Nb@]12O[Nb@]([In]1)([In]2)[O]\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbInNO2\n_chemical_formula_sum 'Nb1 In1 N1 O2'\n_cell_volume 71.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.5 0.5 0.5 1.0\n In In0 1 0.1 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "InNNbO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.50 0.50 0.50\nIn\n0.10 0.00 0.00\nN\n0.39 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.847, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09933", "zmatrix": "K\nCa 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KCaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCaO2F\n_chemical_formula_sum 'K1 Ca1 O2 F1'\n_cell_volume 98.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Ca Ca0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFKO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nCa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.443, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09935", "zmatrix": "Sn\nRu 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Sn].[Sn]\nN (1c) [Sn][N][Sn]\nSn (1d) [N][Sn](F)([O])[N].[O].[F]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_SnRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnRuNOF\n_chemical_formula_sum 'Sn1 Ru1 N1 O1 F1'\n_cell_volume 72.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORuSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSn\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.802, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09938", "zmatrix": "Rb\nSc 1 3.7\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nSc (1a) [O][Sc]([O])([O])([O])([O])[O]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Sc]O[Sc]", "cif_p1": "data_RbScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbScO3\n_chemical_formula_sum 'Rb1 Sc1 O3'\n_cell_volume 77.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RbSc", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRb\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.239, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09939", "zmatrix": "Co\nPb 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[Co].[Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_CoPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPbO2F\n_chemical_formula_sum 'Co1 Pb1 O2 F1'\n_cell_volume 61.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFO2Pb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8470000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09943", "zmatrix": "Cd\nIr 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 1 52 4 117", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Ir].[Cd].[Cd].[Ir]\nN (1c) [Ir][N][Ir]\nO (1d) [Ir]O[Ir]\nIr (1d) [N][Ir](F)(F)([O])([O])[N]", "cif_p1": "data_CdIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdIrNOF\n_chemical_formula_sum 'Cd1 Ir1 N1 O1 F1'\n_cell_volume 68.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.02 0.0 0.0 1.0\n Ir Ir1 1 0.52 0.5 0.5 1.0\n N N3 1 0.52 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "CdFIrNO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.02 0.00 0.00\nIr\n0.52 0.50 0.50\nN\n0.52 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.48, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09953", "zmatrix": "Hf\nMg 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Hf].[Hf]\nN (1c) [Hf][N][Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf](F)(F)([O])([O])[N]", "cif_p1": "data_HfMgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMgNOF\n_chemical_formula_sum 'Hf1 Mg1 N1 O1 F1'\n_cell_volume 73.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfMgNO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nMg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.362, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09956", "zmatrix": "Ti\nIr 1 2.9\nN 2 2.0 1 46\nN 2 2.0 1 46 3 157\nO 1 2.2 3 73 4 74", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [N][Ir]([N])([N])[N]\nTi (1b) [N][Ti]([O])([O])([N])([N])[N]\nO (1b) [Ti]O[Ti]\nN (2c) [O][Ti][N]([Ti][O])([Ir])[Ir]", "cif_p1": "data_TiIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiIrN2O\n_chemical_formula_sum 'Ti1 Ir1 N2 O1'\n_cell_volume 61.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.67 0.5 0.5 1.0\n Ir Ir0 1 0.51 0.0 0.0 1.0\n N N2 1 0.51 0.0 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "IrN2OTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.67 0.50 0.50\nIr\n0.51 0.00 0.00\nN\n0.51 0.00 0.50\nN\n0.51 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.28800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09963", "zmatrix": "Cd\nSn 1 3.7\nN 2 2.1 1 55\nN 2 2.1 3 90 1 45\nN 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cd]\nSn (1b) [N][Sn]([N])([N])[N].[N].[N]\nN (1b) [Sn][N][Sn]\nN (2c) [Sn][N][Sn]", "cif_p1": "data_CdSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSnN3\n_chemical_formula_sum 'Cd1 Sn1 N3'\n_cell_volume 76.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 1.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CdN3Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n1.00 0.00 0.00\nSn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.0019999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09968", "zmatrix": "Nb\nCo 1 3.0\nS 2 2.2 1 60\nO 2 2.0 1 46 3 -128\nO 2 2.1 3 66 4 95", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O][Nb]([S])([S])([S])([S])[O]\nS (1b) [O][Co]12[Nb]3S42([Nb]1[Co]34[O])([Nb])[Nb]\nO (1c) [O][Co@]12O[Co@]([Nb]1)([Nb]2)[O]\nO (1d) [O][Co](O[Co]([S])[S])[O]\nCo (1d) [O][Co]([S])([S])([O])([O])[O]", "cif_p1": "data_NbCoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCoSO2\n_chemical_formula_sum 'Nb1 Co1 S1 O2'\n_cell_volume 63.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.82 0.0 0.0 1.0\n Co Co1 1 0.6 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "CoNbO2S", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNb\n0.82 0.00 0.00\nCo\n0.60 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.467, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09969", "zmatrix": "Rb\nRe 1 3.9\nN 1 2.2 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbReNOF\n_chemical_formula_sum 'Rb1 Re1 N1 O1 F1'\n_cell_volume 90.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORbRe", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28500000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09972", "zmatrix": "Nb\nTl 1 3.6\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Tl]\nNb (1b) [N][Nb]([N])([N])([N])([N])[N]\nN (3c) [Nb][N][Nb]", "cif_p1": "data_NbTlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTlN3\n_chemical_formula_sum 'Nb1 Tl1 N3'\n_cell_volume 73.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NbTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.946, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09974", "zmatrix": "Rb\nLa 1 4.2\nN 2 2.4 1 54\nO 2 2.4 3 89 1 -45\nF 2 2.4 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Rb]\nF (1b) F[La].[La]\nN (1c) [La][N][La]\nO (1d) [La]O[La]\nLa (1d) [N][La](F)(F)([O])([O])[N]", "cif_p1": "data_RbLaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbLaNOF\n_chemical_formula_sum 'Rb1 La1 N1 O1 F1'\n_cell_volume 114.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n La La1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaNORb", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nRb\n0.00 0.00 0.00\nLa\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.236, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09976", "zmatrix": "Ta\nCu 1 3.5\nN 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nN (1b) [Ta][N][Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [N][Ta]([O])([O])([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaCuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCuNO2\n_chemical_formula_sum 'Ta1 Cu1 N1 O2'\n_cell_volume 66.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuNO2Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09983", "zmatrix": "Re\nSb 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Sb].[Sb]\nN (1c) [Sb][N][Sb]\nSb (1d) [N][Sb]([O])[N].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_ReSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReSbNOF\n_chemical_formula_sum 'Re1 Sb1 N1 O1 F1'\n_cell_volume 77.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOReSb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRe\n0.00 0.00 0.00\nSb\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6940000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09984", "zmatrix": "Co\nBi 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nO (1b) [Co]O[Co]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co]", "cif_p1": "data_CoBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoBiO3\n_chemical_formula_sum 'Co1 Bi1 O3'\n_cell_volume 56.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiCoO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCo\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7120000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-09993", "zmatrix": "V\nRh 1 3.1\nO 2 2.0 1 44\nO 2 2.0 1 44 3 165\nO 2 2.0 3 78 4 78", "atoms_params": {}, "local_env": "P4mm\nV (1a) [O][V]([O])([O])[O].[O].[O].[O].[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]([O])([O])([O])[O]\nO (2c) [O][Rh]O[Rh][O].[V].[V]", "cif_p1": "data_VRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRhO3\n_chemical_formula_sum 'V1 Rh1 O3'\n_cell_volume 62.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.21 0.0 0.0 1.0\n Rh Rh1 1 0.52 0.5 0.5 1.0\n O O2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O3RhV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.21 0.00 0.00\nRh\n0.52 0.50 0.50\nO\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.249, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-09995", "zmatrix": "La\nTl 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[La].[La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [O][La](F)(F)([O])([O])[O]", "cif_p1": "data_LaTlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84\n_cell_length_b 4.84\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTlO2F\n_chemical_formula_sum 'La1 Tl1 O2 F1'\n_cell_volume 113.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaO2Tl", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nLa\n0.51 0.50 0.50\nTl\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8670000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10004", "zmatrix": "Mn\nCr 1 3.4\nO 1 2.0 2 52\nO 1 2.0 3 87 2 -48\nF 1 2.0 2 55 3 -124", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Mn].[Cr].[Cr].[Mn]\nO (1c) [Mn]O[Mn].[Cr].[Cr]\nO (1d) [Mn]O[Mn]\nMn (1d) [O][Mn](F)(F)([O])([O])[O]", "cif_p1": "data_MnCrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCrO2F\n_chemical_formula_sum 'Mn1 Cr1 O2 F1'\n_cell_volume 60.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.52 0.5 0.5 1.0\n Cr Cr0 1 0.04 0.0 0.0 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.52 0.0 0.5 1.0\n", "composition": "CrFMnO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.52 0.50 0.50\nCr\n0.04 0.00 0.00\nO\n0.49 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.52 0.00 0.50", "composition_energy": 0.198, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10009", "zmatrix": "Cr\nRe 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Cr].[Cr]\nN (1c) [Cr][N][Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr](F)(F)([O])([O])[N]", "cif_p1": "data_CrReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrReNOF\n_chemical_formula_sum 'Cr1 Re1 N1 O1 F1'\n_cell_volume 60.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNORe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.26, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10012", "zmatrix": "Sr\nCo 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) F[Sr]F.[O].[O].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Co].[Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_SrCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCoO2F\n_chemical_formula_sum 'Sr1 Co1 O2 F1'\n_cell_volume 60.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFO2Sr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSr\n0.00 0.00 0.00\nCo\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.419, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10017", "zmatrix": "Na\nB 1 3.3\nN 2 1.8 1 49\nO 2 1.4 3 101 1 133\nF 2 1.9 1 47 4 -69", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) F[Na].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F]\nF (1b) [Na]O[Na].[B]F.[B].[O]\nN (1c) [B][N]([Na])([Na])[B]\nO (1d) [B]=O\nB (1d) [N][B](F)([O])[N].[F]", "cif_p1": "data_NaBNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBNOF\n_chemical_formula_sum 'Na1 B1 N1 O1 F1'\n_cell_volume 47.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.01 0.0 0.0 1.0\n B B1 1 0.58 0.5 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "BFNNaO", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nNa\n0.01 0.00 0.00\nB\n0.58 0.50 0.50\nN\n0.49 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.389, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10021", "zmatrix": "Na\nMo 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Na]\nF (1b) F[Mo].[Mo]\nN (1c) [Mo][N][Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo](F)(F)([O])([O])[N]", "cif_p1": "data_NaMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMoNOF\n_chemical_formula_sum 'Na1 Mo1 N1 O1 F1'\n_cell_volume 66.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNNaO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.265, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10024", "zmatrix": "La\nY 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])[O].[F].[F].[F].[F]\nF (1b) F[Y].[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_LaYO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaYO2F\n_chemical_formula_sum 'La1 Y1 O2 F1'\n_cell_volume 86.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Y Y1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaO2Y", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.00 0.00 0.00\nY\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10025", "zmatrix": "Re\nGe 1 3.4\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nRe (1b) [O][Re]([O])([O])([O])([O])[O]\nO (1b) [Re]O[Re]\nO (2c) [Re]O[Re]", "cif_p1": "data_ReGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReGeO3\n_chemical_formula_sum 'Re1 Ge1 O3'\n_cell_volume 59.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeO3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.625, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10031", "zmatrix": "Cr\nGa 1 2.9\nN 1 2.0 2 45\nN 1 2.0 2 45 3 164\nO 2 1.9 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N][Cr]([N])([N])[N]\nO (1b) [N][Ga]([N])[N].[O][Ga].[N]\nGa (1b) [N][Ga]([O])[N].[N].[N].[O]\nN (2c) [O][Ga][N]([Ga][O])([Cr])[Cr]", "cif_p1": "data_CrGaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrGaN2O\n_chemical_formula_sum 'Cr1 Ga1 N2 O1'\n_cell_volume 63.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.34 0.0 0.0 1.0\n Ga Ga1 1 0.49 0.5 0.5 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "CrGaN2O", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCr\n0.34 0.00 0.00\nGa\n0.49 0.50 0.50\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.6280000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10035", "zmatrix": "In\nAg 1 3.7\nN 1 2.1 2 48\nN 1 2.1 2 48 3 140\nN 2 2.1 3 51 4 58", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N][In]([N])[N].[N]\nN (1b) [Ag][N][Ag].[N].[N].[N].[N]\nAg (1b) [N][Ag][N].[N].[N].[N].[N]\nN (2c) [In][N][In].[N][Ag].[N][Ag]", "cif_p1": "data_InAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAgN3\n_chemical_formula_sum 'In1 Ag1 N3'\n_cell_volume 73.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.17 0.0 0.0 1.0\n Ag Ag1 1 0.68 0.5 0.5 1.0\n N N2 1 0.27 0.0 0.5 1.0\n N N3 1 0.27 0.5 0.0 1.0\n N N4 1 0.17 0.5 0.5 1.0\n", "composition": "AgInN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.17 0.00 0.00\nAg\n0.68 0.50 0.50\nN\n0.27 0.00 0.50\nN\n0.27 0.50 0.00\nN\n0.17 0.50 0.50", "composition_energy": 0.8419999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10037", "zmatrix": "Rb\nGa 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 121\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ga]O[Ga]\nGa (1b) [O][Ga]([O])[O].[O].[O].[O]\nO (2c) [Ga]O[Ga]", "cif_p1": "data_RbGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbGaO3\n_chemical_formula_sum 'Rb1 Ga1 O3'\n_cell_volume 68.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaO3Rb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.635, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10039", "zmatrix": "Ti\nIn 1 3.6\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ti]\nN (1b) [In][N][In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [N][In]([O])[N].[O].[O].[O]", "cif_p1": "data_TiInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiInNO2\n_chemical_formula_sum 'Ti1 In1 N1 O2'\n_cell_volume 68.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n In In1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InNO2Ti", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.00 0.00 0.00\nIn\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8050000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10049", "zmatrix": "Mn\nGa 1 3.4\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nGa (1a) [O][Ga]([O])[O].[O].[O].[O]\nMn (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mn]\nO (3d) [Ga]O[Ga]", "cif_p1": "data_MnGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnGaO3\n_chemical_formula_sum 'Mn1 Ga1 O3'\n_cell_volume 58.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.01 0.0 0.0 1.0\n Ga Ga1 1 0.51 0.5 0.5 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GaMnO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.01 0.00 0.00\nGa\n0.51 0.50 0.50\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6080000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10051", "zmatrix": "Al\nSb 1 3.0\nN 1 2.1 2 44\nN 1 2.1 2 44 3 -178\nO 2 2.1 3 77 4 -77", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nO (1b) [N][Sb]([N])[N].O=[Sb].[N]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nN (2c) [O][Sb][N]([Sb][O])([Al])[Al]", "cif_p1": "data_AlSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSbN2O\n_chemical_formula_sum 'Al1 Sb1 N2 O1'\n_cell_volume 65.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.5 0.0 0.0 1.0\n Sb Sb1 1 0.28 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.81 0.5 0.5 1.0\n", "composition": "AlN2OSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAl\n0.50 0.00 0.00\nSb\n0.28 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.81 0.50 0.50", "composition_energy": 1.152, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10057", "zmatrix": "Cs\nRe 1 3.7\nS 2 2.3 1 59\nO 2 2.2 1 56 3 -113\nO 2 1.9 4 94 3 98", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [S][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [Cs]S([Re])([Re])[Cs]\nO (1c) [Re]O[Re]([Cs])[Cs]\nRe (1d) [O][Re]([S])([S])([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_CsReSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsReSO2\n_chemical_formula_sum 'Cs1 Re1 S1 O2'\n_cell_volume 89.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 1.0 0.0 0.0 1.0\n Re Re1 1 0.55 0.5 0.5 1.0\n S S2 1 0.47 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "CsO2ReS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n1.00 0.00 0.00\nRe\n0.55 0.50 0.50\nS\n0.47 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.505, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10060", "zmatrix": "In\nIn 1 3.7\nO 2 2.2 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) F[In].[In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [O][In]([O])[O].[O].[F].[F]", "cif_p1": "data_In2O2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural In2O2F\n_chemical_formula_sum 'In2 O2 F1'\n_cell_volume 79.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIn2O2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.368, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10068", "zmatrix": "Y\nZn 1 3.3\nS 1 3.8 2 78\nO 1 2.3 2 46 3 -104\nO 3 2.3 1 41 4 -91", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [S][Zn][S].[O].[O]\nS (1b) [O][Y]S([Y][O])([Zn])[Zn]\nO (1c) [O][Y@]12O[Y@]([Zn]1)([Zn]2)[O]\nY (1d) [O][Y]([S])([S])([O])([O])[O]\nO (1d) [Y]O[Y]([S])[S]", "cif_p1": "data_YZnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YZnSO2\n_chemical_formula_sum 'Y1 Zn1 S1 O2'\n_cell_volume 95.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.71 0.5 0.5 1.0\n Zn Zn0 1 0.89 0.0 0.0 1.0\n S S2 1 0.05 0.0 0.5 1.0\n O O3 1 0.72 0.5 0.0 1.0\n O O4 1 0.15 0.5 0.5 1.0\n", "composition": "O2SYZn", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nY\n0.71 0.50 0.50\nZn\n0.89 0.00 0.00\nS\n0.05 0.00 0.50\nO\n0.72 0.50 0.00\nO\n0.15 0.50 0.50", "composition_energy": 0.5900000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10070", "zmatrix": "In\nFe 1 3.6\nO 1 2.1 2 55\nO 1 2.1 2 55 3 120\nO 1 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nO (1b) [In]O[In]\nIn (1b) [O][In]([O])[O].[O].[O].[O]\nO (2c) [In]O[In]", "cif_p1": "data_InFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InFeO3\n_chemical_formula_sum 'In1 Fe1 O3'\n_cell_volume 71.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeInO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIn\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.792, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10073", "zmatrix": "K\nGa 1 4.0\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ga]\nO (1b) [K]O[K]\nK (1b) [O][K].[N].[N].[N].[N].[O]\nN (2c) [K][N][K]", "cif_p1": "data_KGaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGaN2O\n_chemical_formula_sum 'K1 Ga1 N2 O1'\n_cell_volume 95.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GaKN2O", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6479999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10080", "zmatrix": "Nb\nAu 1 3.8\nS 2 2.2 1 54\nO 2 2.2 3 90 1 -44\nO 2 2.2 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [S][Nb]([S])([S])[S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Au]S[Au]\nO (1c) [Au]O[Au]\nO (1d) [Au]O[Au]\nAu (1d) [O][Au]([S])([S])([O])([O])[O]", "cif_p1": "data_NbAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAuSO2\n_chemical_formula_sum 'Nb1 Au1 S1 O2'\n_cell_volume 83.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AuNbO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNb\n0.00 0.00 0.00\nAu\n0.50 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.492, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10081", "zmatrix": "Cd\nMo 1 3.3\nN 2 2.1 1 52\nO 2 2.2 1 43 3 149\nO 1 2.2 3 54 4 72", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N][Mo]([O])([O])[N]\nN (1b) [O][Cd][N]([Cd][O])([Mo])[Mo]\nO (1c) [Mo]O[Mo].[O][Cd].[O][Cd]\nO (1d) [Cd]O[Cd]([O])([O])([N])[N]\nCd (1d) [N][Cd]([O])([O])([O])([O])[N]", "cif_p1": "data_CdMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdMoNO2\n_chemical_formula_sum 'Cd1 Mo1 N1 O2'\n_cell_volume 71.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.9 0.5 0.5 1.0\n Mo Mo0 1 0.55 0.0 0.0 1.0\n N N2 1 0.54 0.0 0.5 1.0\n O O3 1 0.69 0.5 0.0 1.0\n O O4 1 0.38 0.5 0.5 1.0\n", "composition": "CdMoNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.90 0.50 0.50\nMo\n0.55 0.00 0.00\nN\n0.54 0.00 0.50\nO\n0.69 0.50 0.00\nO\n0.38 0.50 0.50", "composition_energy": 0.47300000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10086", "zmatrix": "Sr\nAg 1 4.0\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ag]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_SrAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAgO3\n_chemical_formula_sum 'Sr1 Ag1 O3'\n_cell_volume 98.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgO3Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.45099999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10094", "zmatrix": "Na\nSn 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Na]\nF (1b) F[Sn].[Sn]\nO (1c) [Sn]O[Sn]\nSn (1d) [O][Sn](F)([O])[O].[O].[F]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_NaSnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSnO2F\n_chemical_formula_sum 'Na1 Sn1 O2 F1'\n_cell_volume 71.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNaO2Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.00 0.00 0.00\nSn\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7670000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10099", "zmatrix": "Ta\nBe 1 3.0\nO 2 1.7 1 55\nO 2 1.7 1 55 3 120\nO 2 1.7 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [O][Ta]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [O][Be][O].[O].[O].[O].[O]\nO (2c) [Be]O[Be]", "cif_p1": "data_TaBeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaBeO3\n_chemical_formula_sum 'Ta1 Be1 O3'\n_cell_volume 40.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeO3Ta", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nTa\n0.00 0.00 0.00\nBe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.34600000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10100", "zmatrix": "Hf\nMg 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N][Hf]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (3c) [Mg][N][Mg]", "cif_p1": "data_HfMgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMgN3\n_chemical_formula_sum 'Hf1 Mg1 N3'\n_cell_volume 56.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfMgN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nHf\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.39, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10105", "zmatrix": "Hf\nOs 1 3.2\nS 2 2.3 1 52\nO 1 2.2 2 45 3 -149\nO 1 1.9 4 97 3 119", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O][Os]([S])([S])[O]\nS (1b) [O][Hf@]12[Os]3[S@]42[Os]1[Hf@@]34[O]\nO (1c) [O][Hf]O[Hf][O].[Os].[Os]\nO (1d) [Hf]O[Hf]([S])[S]\nHf (1d) [O][Hf]([S])([S])([O])([O])[O]", "cif_p1": "data_HfOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfOsSO2\n_chemical_formula_sum 'Hf1 Os1 S1 O2'\n_cell_volume 84.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.38 0.0 0.0 1.0\n S S2 1 0.22 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "HfO2OsS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nHf\n0.50 0.50 0.50\nOs\n0.38 0.00 0.00\nS\n0.22 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.503, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10107", "zmatrix": "Y\nAl 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nF 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y](F)(F)([O])([O])[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Al].[Al]\nO (1c) [Al]O[Al]\nO (1d) [Al]O[Al]\nAl (1d) [O][Al](F)(F)([O])([O])[O]", "cif_p1": "data_YAlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAlO2F\n_chemical_formula_sum 'Y1 Al1 O2 F1'\n_cell_volume 56.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFO2Y", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nY\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7470000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10109", "zmatrix": "Be\nTl 1 3.2\nO 1 1.8 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.8 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) [Be]F.[Be]\nO (1c) [Be]O[Be]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be]F.[O].[O].[O].[F]", "cif_p1": "data_BeTlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeTlO2F\n_chemical_formula_sum 'Be1 Tl1 O2 F1'\n_cell_volume 50.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFO2Tl", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nBe\n0.51 0.50 0.50\nTl\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.935, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10111", "zmatrix": "Rb\nRu 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmmm\nRb (1a) [N][Rb].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1d) F[Ru].[Ru]\nN (1f) [Ru][N][Ru]\nO (1g) [Ru]O[Ru]\nRu (1h) [N][Ru](F)(F)([O])([O])[N]", "cif_p1": "data_RbRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbRuNOF\n_chemical_formula_sum 'Rb1 Ru1 N1 O1 F1'\n_cell_volume 71.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORbRu", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRb\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10118", "zmatrix": "Si\nSi 1 3.1\nO 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Si]\nSi (1b) [O][Si]([O])([O])([O])([O])[O]\nO (1b) [Si]O[Si]\nO (2c) [Si]O[Si]", "cif_p1": "data_Si2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Si2O3\n_chemical_formula_sum 'Si2 O3'\n_cell_volume 46.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3Si2", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nSi\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.45075728155339806, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10124", "zmatrix": "Tl\nHg 1 3.7\nO 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nO (1b) [Hg]O[Hg]\nHg (1b) [O][Hg]([O])([O])([O])([O])[O]\nO (2c) [Hg]O[Hg]", "cif_p1": "data_TlHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlHgO3\n_chemical_formula_sum 'Tl1 Hg1 O3'\n_cell_volume 75.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgO3Tl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.245, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10143", "zmatrix": "Hf\nZr 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hf]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_HfZrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfZrO2F\n_chemical_formula_sum 'Hf1 Zr1 O2 F1'\n_cell_volume 76.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.00 0.00 0.00\nZr\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.311, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10144", "zmatrix": "Sr\nHf 1 3.6\nS 2 2.4 1 64\nO 2 2.3 1 50 3 -115\nO 2 1.9 4 88 1 55", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Hf]S([Hf][O])([Sr])([Sr])([Sr])[Sr]\nO (1c) [O][Hf@]12O[Hf@]([Sr]1)([Sr]2)[O]\nO (1d) [Hf]O[Hf]\nHf (1d) [O][Hf]([S])([S])([O])([O])[O]", "cif_p1": "data_SrHfSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrHfSO2\n_chemical_formula_sum 'Sr1 Hf1 S1 O2'\n_cell_volume 93.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.95 0.0 0.0 1.0\n Hf Hf1 1 0.57 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "HfO2SSr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.95 0.00 0.00\nHf\n0.57 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.59 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.7010000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10146", "zmatrix": "Zn\nCu 1 3.3\nN 2 1.9 1 54\nO 2 1.9 1 54 3 121\nO 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]\nN (1b) [Cu][N][Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [N][Cu]([O])([O])([O])([O])[N]", "cif_p1": "data_ZnCuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCuNO2\n_chemical_formula_sum 'Zn1 Cu1 N1 O2'\n_cell_volume 54.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuNO2Zn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.318, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10148", "zmatrix": "Zn\nPd 1 3.4\nS 1 2.2 2 43\nO 2 2.2 1 44 3 178\nO 2 2.3 3 69 4 78", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [S][Zn][S].[O].[O]\nS (1b) [O][Pd]S([Pd][O])([Zn])[Zn]\nO (1c) [O][Pd]O[Pd][O].[Zn].[Zn]\nPd (1d) [O][Pd]([S])([S])([O])([O])[O]\nO (1d) [Pd]O[Pd]([S])([S])([O])[O]", "cif_p1": "data_ZnPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPdSO2\n_chemical_formula_sum 'Zn1 Pd1 S1 O2'\n_cell_volume 81.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.22 0.0 0.0 1.0\n Pd Pd1 1 0.54 0.5 0.5 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2PdSZn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZn\n0.22 0.00 0.00\nPd\n0.54 0.50 0.50\nS\n0.35 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.5660000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10152", "zmatrix": "Mn\nRe 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Re].[Re]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_MnReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnReNOF\n_chemical_formula_sum 'Mn1 Re1 N1 O1 F1'\n_cell_volume 63.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNORe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.258, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10158", "zmatrix": "Mo\nIr 1 3.1\nN 1 2.1 2 43\nN 1 2.1 2 43 3 170\nN 1 1.8 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [N][Ir]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Mo][N][Mo]\nMo (1b) [N][Mo]([N])([N])([N])([N])[N]\nN (2c) [N][Mo][N]([Mo][N])([Ir])[Ir]", "cif_p1": "data_MoIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoIrN3\n_chemical_formula_sum 'Mo1 Ir1 N3'\n_cell_volume 64.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.49 0.5 0.5 1.0\n Ir Ir0 1 0.17 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n N N4 1 0.93 0.5 0.5 1.0\n", "composition": "IrMoN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMo\n0.49 0.50 0.50\nIr\n0.17 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nN\n0.93 0.50 0.50", "composition_energy": 0.336, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10159", "zmatrix": "Tl\nRu 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 1 54 4 120", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Ru].[Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [O][Ru](F)(F)([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_TlRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlRuO2F\n_chemical_formula_sum 'Tl1 Ru1 O2 F1'\n_cell_volume 72.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RuTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.00 0.00 0.00\nRu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9060000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10165", "zmatrix": "Mn\nRu 1 3.1\nO 2 2.0 1 46\nO 2 2.0 1 46 3 154\nO 2 1.9 3 98 4 -98", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [O][Mn]([O])([O])[O].[O].[O].[O].[O]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]([O])([O])([O])[O]\nO (2c) [O][Ru@]12O[Ru@]([Mn]1)([Mn]2)[O]", "cif_p1": "data_MnRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnRuO3\n_chemical_formula_sum 'Mn1 Ru1 O3'\n_cell_volume 63.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.19 0.0 0.0 1.0\n Ru Ru1 1 0.51 0.5 0.5 1.0\n O O2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "MnO3Ru", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.19 0.00 0.00\nRu\n0.51 0.50 0.50\nO\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.249, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10168", "zmatrix": "Tl\nPt 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Tl].[Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [O][Tl]([O])[O].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPtO2F\n_chemical_formula_sum 'Tl1 Pt1 O2 F1'\n_cell_volume 82.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PtTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9300000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10179", "zmatrix": "Si\nTe 1 3.4\nN 2 2.2 1 44\nO 2 1.9 3 103 1 114\nF 2 2.2 1 46 3 -159", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[O].[O].[O].[O].[F].[F].[Si]\nF (1b) [O][Te]F.[O][Te].[Si].[Si]\nN (1c) [O][Te][N][Te][O].[Si].[Si]\nTe (1d) [O][Te]F.[N].[N].[O].[F]\nO (1d) [Te]O[Te]", "cif_p1": "data_SiTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiTeNOF\n_chemical_formula_sum 'Si1 Te1 N1 O1 F1'\n_cell_volume 83.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.18 0.0 0.0 1.0\n Te Te1 1 0.52 0.5 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.44 0.0 0.5 1.0\n", "composition": "FNOSiTe", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSi\n0.18 0.00 0.00\nTe\n0.52 0.50 0.50\nN\n0.40 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.44 0.00 0.50", "composition_energy": 0.7123786407766992, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10183", "zmatrix": "Ni\nIr 1 3.0\nS 1 2.2 2 50\nO 1 2.1 2 45 3 148\nO 2 2.4 3 65 4 81", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O][Ni]([S])([S])[O]\nS (1b) [O][Ir@]12[Ni]3[S@]42[Ni]1[Ir@@]34[O]\nO (1c) [O][Ir]1[Ni]2O[Ni]1[Ir]2[O]\nO (1d) [Ir]O[Ir]([S])[S]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_NiIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiIrSO2\n_chemical_formula_sum 'Ni1 Ir1 S1 O2'\n_cell_volume 77.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.54 0.0 0.0 1.0\n Ir Ir1 1 0.65 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n", "composition": "IrNiO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNi\n0.54 0.00 0.00\nIr\n0.65 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.09 0.50 0.50", "composition_energy": 0.482, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10185", "zmatrix": "Y\nV 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) F[V].[V]\nN (1c) [V][N][V]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_YVNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YVNOF\n_chemical_formula_sum 'Y1 V1 N1 O1 F1'\n_cell_volume 64.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOVY", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nY\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.267, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10190", "zmatrix": "Y\nMn 1 3.8\nN 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Mn]\nN (1b) [Y][N][Y]\nO (1c) [Y]O[Y]\nY (1d) [N][Y]([O])([O])([O])([O])[N]\nO (1d) [Y]O[Y]", "cif_p1": "data_YMnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMnNO2\n_chemical_formula_sum 'Y1 Mn1 N1 O2'\n_cell_volume 82.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnNO2Y", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nMn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.274, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10195", "zmatrix": "Fe\nRu 1 3.5\nS 2 2.3 1 40\nO 2 2.1 1 52 3 153\nO 2 1.9 4 93 3 113", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [S][Fe][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Ru]S([Ru][O])([Fe])[Fe]\nO (1c) [Ru]O[Ru].[Fe].[Fe]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]([S])[S]", "cif_p1": "data_FeRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeRuSO2\n_chemical_formula_sum 'Fe1 Ru1 S1 O2'\n_cell_volume 74.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.09 0.0 0.0 1.0\n Ru Ru1 1 0.54 0.5 0.5 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "FeO2RuS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nFe\n0.09 0.00 0.00\nRu\n0.54 0.50 0.50\nS\n0.32 0.00 0.50\nO\n0.52 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.463, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10203", "zmatrix": "Rb\nY 1 3.9\nN 2 2.3 1 54\nO 2 2.3 1 55 3 121\nO 2 2.3 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [N][Rb].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Y][N][Y]\nO (1c) [Y]O[Y]\nY (1d) [N][Y]([O])([O])([O])([O])[N]\nO (1d) [Y]O[Y]", "cif_p1": "data_RbYNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbYNO2\n_chemical_formula_sum 'Rb1 Y1 N1 O2'\n_cell_volume 93.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Y Y1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RbY", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.00 0.00 0.00\nY\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.301, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10205", "zmatrix": "Y\nMo 1 3.7\nN 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Mo]\nN (1b) [Y][N][Y]\nO (1c) [Y]O[Y]\nY (1d) [N][Y]([O])([O])([O])([O])[N]\nO (1d) [Y]O[Y]", "cif_p1": "data_YMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMoNO2\n_chemical_formula_sum 'Y1 Mo1 N1 O2'\n_cell_volume 79.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoNO2Y", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.317, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10209", "zmatrix": "Sr\nAu 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Au].[Au]\nO (1c) [Au]O[Au]\nO (1d) [Au]O[Au]\nAu (1d) [O][Au](F)(F)([O])([O])[O]", "cif_p1": "data_SrAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAuO2F\n_chemical_formula_sum 'Sr1 Au1 O2 F1'\n_cell_volume 80.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFO2Sr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.00 0.00 0.00\nAu\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.44399999999999995, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10210", "zmatrix": "Zn\nHg 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Hg].[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg](F)(F)([O])([O])[O]", "cif_p1": "data_ZnHgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnHgO2F\n_chemical_formula_sum 'Zn1 Hg1 O2 F1'\n_cell_volume 81.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgO2Zn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZn\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.679, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10214", "zmatrix": "Ir\nRh 1 3.4\nS 2 2.3 1 42\nO 1 2.2 2 44 3 175\nO 1 1.9 4 104 3 111", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O][Rh]([S])([S])[O]\nS (1b) [O][Ir]S([Ir][O])([Rh])[Rh]\nO (1c) [O][Ir]O[Ir][O].[Rh].[Rh]\nO (1d) [Ir]O[Ir]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_IrRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrRhSO2\n_chemical_formula_sum 'Ir1 Rh1 S1 O2'\n_cell_volume 80.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.54 0.5 0.5 1.0\n Rh Rh0 1 0.19 0.0 0.0 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "IrO2RhS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIr\n0.54 0.50 0.50\nRh\n0.19 0.00 0.00\nS\n0.35 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.52, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10215", "zmatrix": "K\nLa 1 4.0\nO 2 2.3 1 54\nO 2 2.3 1 54 3 121\nO 2 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nK (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[K]\nO (1b) [La]O[La]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [La]O[La]", "cif_p1": "data_KLaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLaO3\n_chemical_formula_sum 'K1 La1 O3'\n_cell_volume 100.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n La La1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "KLaO3", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.00 0.00 0.00\nLa\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.23199999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10218", "zmatrix": "Na\nTa 1 3.6\nN 2 2.1 1 47\nN 2 2.1 1 47 3 142\nO 1 2.0 3 51 4 58", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])[N]\nO (1b) [Na]O[Na].[N].[N].[N].[N]\nNa (1b) [O][Na].[N].[N].[N].[N].[O]\nN (2c) [Ta][N][Ta].[O][Na].[O][Na]", "cif_p1": "data_NaTaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTaN2O\n_chemical_formula_sum 'Na1 Ta1 N2 O1'\n_cell_volume 69.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.66 0.5 0.5 1.0\n Ta Ta0 1 0.15 0.0 0.0 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "N2NaOTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.66 0.50 0.50\nTa\n0.15 0.00 0.00\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.309, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10224", "zmatrix": "Li\nY 1 3.2\nN 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Li][N][Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[O].[O]", "cif_p1": "data_LiYNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYNO2\n_chemical_formula_sum 'Li1 Y1 N1 O2'\n_cell_volume 51.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Y Y0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiNO2Y", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.51 0.50 0.50\nY\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28600000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10227", "zmatrix": "Be\nTe 1 3.8\nO 2 2.2 1 54\nO 2 1.9 3 93 1 135\nF 2 2.2 4 93 1 45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Te].[Be].[Be].[Te]\nO (1c) [Te]O[Te].[Be].[Be]\nTe (1d) [O][Te][O].[O].[O].[F].[F]\nO (1d) [Te]O[Te]", "cif_p1": "data_BeTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeTeO2F\n_chemical_formula_sum 'Be1 Te1 O2 F1'\n_cell_volume 81.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.53 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFO2Te", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBe\n0.00 0.00 0.00\nTe\n0.53 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.653, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10228", "zmatrix": "Y\nCd 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Cd]O[Cd]\nCd (1b) [O][Cd]([O])([O])([O])([O])[O]\nO (2c) [Cd]O[Cd]", "cif_p1": "data_YCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCdO3\n_chemical_formula_sum 'Y1 Cd1 O3'\n_cell_volume 70.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdO3Y", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nY\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.48, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10239", "zmatrix": "Sr\nLi 1 4.0\nN 1 2.3 2 55\nN 1 2.3 2 55 3 121\nO 1 2.3 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nSr (1b) [N][Sr][O].[N].[N].[N].[O]\nO (1b) [Sr]O[Sr]\nN (2c) [Sr][N][Sr]", "cif_p1": "data_SrLiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLiN2O\n_chemical_formula_sum 'Sr1 Li1 N2 O1'\n_cell_volume 101.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Li Li0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN2OSr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.50 0.50 0.50\nLi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.458, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10240", "zmatrix": "As\nOs 1 3.1\nN 1 2.0 2 44\nN 1 2.0 2 44 3 165\nO 1 1.8 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [O][As][N]([As][O])([Os])[Os]", "cif_p1": "data_AsOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsOsN2O\n_chemical_formula_sum 'As1 Os1 N2 O1'\n_cell_volume 56.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.54 0.5 0.5 1.0\n Os Os0 1 0.18 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AsN2OOs", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAs\n0.54 0.50 0.50\nOs\n0.18 0.00 0.00\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.544, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10248", "zmatrix": "Ca\nIr 1 3.4\nN 2 2.0 1 47\nN 2 2.0 1 47 3 144\nN 2 1.8 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Ir][N][Ir]\nIr (1b) [N][Ir]([N])([N])([N])([N])[N]\nN (2c) [N]1[Ca][N]2([Ir]1)[Ca][N][Ir]2", "cif_p1": "data_CaIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaIrN3\n_chemical_formula_sum 'Ca1 Ir1 N3'\n_cell_volume 62.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.06 0.0 0.0 1.0\n Ir Ir1 1 0.54 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "CaIrN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.06 0.00 0.00\nIr\n0.54 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.518, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10251", "zmatrix": "Cs\nCu 1 3.7\nO 2 2.1 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.1 3 90 1 44", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Cu].[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu](F)(F)([O])([O])[O]", "cif_p1": "data_CsCuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCuO2F\n_chemical_formula_sum 'Cs1 Cu1 O2 F1'\n_cell_volume 76.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsCuFO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCs\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21999999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10263", "zmatrix": "Zr\nV 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[V]\nF (1b) F[Zr].[Zr]\nN (1c) [Zr][N][Zr]\nZr (1d) [N][Zr](F)(F)([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrVNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrVNOF\n_chemical_formula_sum 'Zr1 V1 N1 O1 F1'\n_cell_volume 74.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n V V0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOVZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nV\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.264, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10267", "zmatrix": "Ta\nCu 1 3.0\nN 2 1.9 1 47\nN 2 1.9 1 47 3 147\nN 2 1.9 3 81 4 81", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])([N])([N])[N].[N].[N]\nN (1b) [Cu][N][Cu]\nCu (1b) [N][Cu]([N])([N])([N])([N])[N]\nN (2c) [Cu]1[N@@]2[Ta]3[N@]41[Ta]2[N@]3[Cu]4", "cif_p1": "data_TaCuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCuN3\n_chemical_formula_sum 'Ta1 Cu1 N3'\n_cell_volume 52.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.11 0.0 0.0 1.0\n Cu Cu1 1 0.52 0.5 0.5 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CuN3Ta", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nTa\n0.11 0.00 0.00\nCu\n0.52 0.50 0.50\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29300000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10268", "zmatrix": "Cu\nGe 1 3.3\nN 2 1.9 1 54\nN 2 1.9 1 54 3 121\nN 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cu]\nN (1b) [Ge][N][Ge]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (2c) [Ge][N][Ge]", "cif_p1": "data_CuGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuGeN3\n_chemical_formula_sum 'Cu1 Ge1 N3'\n_cell_volume 55.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CuGeN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCu\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.591, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10287", "zmatrix": "Sr\nCa 1 4.1\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [O][Sr]F.[N].[N].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrCaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCaNOF\n_chemical_formula_sum 'Sr1 Ca1 N1 O1 F1'\n_cell_volume 101.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Ca Ca0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFNOSr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.51 0.50 0.50\nCa\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6520000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10288", "zmatrix": "Cd\nFe 1 3.3\nN 2 1.9 1 54\nN 2 1.9 1 54 3 121\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cd]\nO (1b) [Fe]O[Fe]\nFe (1b) [N][Fe]([O])([O])([N])([N])[N]\nN (2c) [Fe][N][Fe]", "cif_p1": "data_CdFeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdFeN2O\n_chemical_formula_sum 'Cd1 Fe1 N2 O1'\n_cell_volume 55.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdFeN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCd\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.43900000000000006, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10290", "zmatrix": "Zr\nAs 1 3.2\nN 1 2.2 2 44\nO 1 2.1 2 44 3 169\nO 1 1.9 4 103 3 104", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N][As]([O])[N].[O].[O].[O].[O].[O]\nN (1b) [O][Zr][N]([Zr][O])([As])[As]\nO (1c) [O][Zr]O[Zr][O].[As].[As]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrAsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAsNO2\n_chemical_formula_sum 'Zr1 As1 N1 O2'\n_cell_volume 72.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.52 0.5 0.5 1.0\n As As0 1 0.21 0.0 0.0 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AsNO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.52 0.50 0.50\nAs\n0.21 0.00 0.00\nN\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.567, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10292", "zmatrix": "Ni\nRh 1 2.9\nN 1 2.0 2 46\nN 1 2.0 2 46 3 156\nN 2 1.7 3 111 4 -110", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N][Ni]([N])([N])[N]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (1b) [Rh][N][Rh]([N])([N])([N])[N]\nN (2c) [N][Rh][N]([Rh][N])([Ni])[Ni]", "cif_p1": "data_NiRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiRhN3\n_chemical_formula_sum 'Ni1 Rh1 N3'\n_cell_volume 59.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.29 0.0 0.0 1.0\n Rh Rh1 1 0.53 0.5 0.5 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n N N4 1 0.97 0.5 0.5 1.0\n", "composition": "N3NiRh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.29 0.00 0.00\nRh\n0.53 0.50 0.50\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nN\n0.97 0.50 0.50", "composition_energy": 0.275, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10299", "zmatrix": "Cr\nPd 1 3.3\nN 1 1.9 2 54\nO 1 1.9 3 91 2 135\nF 1 1.9 2 54 4 -61", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[Cr].[Cr]\nN (1c) [Cr][N][Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr](F)(F)([O])([O])[N]", "cif_p1": "data_CrPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrPdNOF\n_chemical_formula_sum 'Cr1 Pd1 N1 O1 F1'\n_cell_volume 56.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNOPd", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.242, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10314", "zmatrix": "Ba\nLa 1 4.4\nS 1 2.5 2 54\nO 1 2.5 2 54 3 121\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [S][La][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Ba]S[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[S].[S]", "cif_p1": "data_BaLaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.04\n_cell_length_b 5.04\n_cell_length_c 5.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLaSO2\n_chemical_formula_sum 'Ba1 La1 S1 O2'\n_cell_volume 128.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n La La0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaLaO2S", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nBa\n0.51 0.50 0.50\nLa\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7750000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10316", "zmatrix": "Cs\nRe 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Re].[Re]\nO (1c) [Re]O[Re]\nRe (1d) [O][Re](F)(F)([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_CsReO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsReO2F\n_chemical_formula_sum 'Cs1 Re1 O2 F1'\n_cell_volume 73.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFO2Re", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCs\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28099999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10320", "zmatrix": "B\nOs 1 3.3\nO 1 1.9 2 45\nO 1 1.4 3 105 2 127\nF 1 1.9 2 48 4 -69", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O][Os](F)(F)[O].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Os].[B].[B].[Os]\nO (1c) [B]O[B].[O].[O].[Os].[Os]\nO (1d) [B]=O\nB (1d) [O]B([O])[O].[F].[F]", "cif_p1": "data_BOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BOsO2F\n_chemical_formula_sum 'B1 Os1 O2 F1'\n_cell_volume 50.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.57 0.5 0.5 1.0\n Os Os0 1 0.04 0.0 0.0 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "BFO2Os", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nB\n0.57 0.50 0.50\nOs\n0.04 0.00 0.00\nO\n0.44 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.387, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10326", "zmatrix": "Al\nGa 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nO 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ga]\nO (1c) [Al]O[Al]\nAl (1d) [N][Al]([O])([O])([N])([N])[N]\nN (2e) [Al][N][Al]", "cif_p1": "data_AlGaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlGaN2O\n_chemical_formula_sum 'Al1 Ga1 N2 O1'\n_cell_volume 53.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlGaN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.50 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.1179999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10337", "zmatrix": "Ca\nBi 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca]F.[O].[O].[O].[F]", "cif_p1": "data_CaBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBiO2F\n_chemical_formula_sum 'Ca1 Bi1 O2 F1'\n_cell_volume 85.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiCaFO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9260000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10344", "zmatrix": "Cd\nHg 1 3.5\nS 1 2.6 2 66\nO 2 2.3 1 45 3 -142\nO 2 2.3 3 42 4 83", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O][Cd]([S])([S])[O]\nS (1b) [Cd]S[Cd].[O][Hg].[O][Hg]\nO (1c) [O][Hg]O[Hg][O].[Cd].[Cd]\nO (1d) [Hg]O[Hg]([O])[O].[S].[S]\nHg (1d) [O][Hg]([O])([O])[O].[S].[S]", "cif_p1": "data_CdHgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdHgSO2\n_chemical_formula_sum 'Cd1 Hg1 S1 O2'\n_cell_volume 92.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.31 0.0 0.0 1.0\n Hg Hg1 1 0.6 0.5 0.5 1.0\n S S2 1 0.05 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "CdHgO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCd\n0.31 0.00 0.00\nHg\n0.60 0.50 0.50\nS\n0.05 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 1.0070000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10350", "zmatrix": "Ni\nHg 1 3.3\nS 1 2.3 2 58\nO 1 2.2 2 43 3 142\nO 3 2.2 2 51 4 -77", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O][Ni]([S])([S])[O]\nS (1b) [Ni]S[Ni].[O][Hg].[O][Hg]\nO (1c) [Ni]O[Ni].[O][Hg].[O][Hg]\nO (1d) [Hg]O[Hg]([O])[O].[S].[S]\nHg (1d) [O][Hg]([O])([O])[O].[S].[S]", "cif_p1": "data_NiHgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiHgSO2\n_chemical_formula_sum 'Ni1 Hg1 S1 O2'\n_cell_volume 82.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.3 0.0 0.0 1.0\n Hg Hg1 1 0.58 0.5 0.5 1.0\n S S2 1 0.16 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "HgNiO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNi\n0.30 0.00 0.00\nHg\n0.58 0.50 0.50\nS\n0.16 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.794, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10352", "zmatrix": "Si\nOs 1 3.1\nN 1 1.8 2 55\nN 1 1.8 2 55 3 120\nN 1 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nSi (1a) [N][Si]([N])([N])([N])([N])[N]\nOs (1b) [N][Os]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (3d) [Si][N][Si]", "cif_p1": "data_SiOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiOsN3\n_chemical_formula_sum 'Si1 Os1 N3'\n_cell_volume 46.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3OsSi", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nSi\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.3793786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10357", "zmatrix": "Rb\nIn 1 4.9\nS 1 2.8 2 54\nO 1 2.8 2 55 3 121\nO 1 2.8 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[In]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.63\n_cell_length_b 5.63\n_cell_length_c 5.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbInSO2\n_chemical_formula_sum 'Rb1 In1 S1 O2'\n_cell_volume 177.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InO2RbS", "crystal_llm_rep": "5.6 5.6 5.6\n90 90 90\nRb\n0.50 0.50 0.50\nIn\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.0330000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10360", "zmatrix": "Hf\nZr 1 3.3\nN 1 2.2 2 43\nO 2 2.3 3 72 1 -74\nF 1 2.2 2 45 4 -81", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf](F)(F)[N]\nF (1b) [O][Zr][Hf][Zr][O].F[Hf]\nN (1c) [O][Zr][N]([Zr][O])([Hf])[Hf]\nZr (1d) [N][Zr](F)(F)([O])([O])[N]\nO (1d) [Zr]O[Zr](F)F", "cif_p1": "data_HfZrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfZrNOF\n_chemical_formula_sum 'Hf1 Zr1 N1 O1 F1'\n_cell_volume 76.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.25 0.0 0.0 1.0\n Zr Zr1 1 0.56 0.5 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.34 0.0 0.5 1.0\n", "composition": "FHfNOZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.25 0.00 0.00\nZr\n0.56 0.50 0.50\nN\n0.40 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.34 0.00 0.50", "composition_energy": 0.32, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10362", "zmatrix": "B\nIr 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ir].[Ir]\nO (1c) [Ir]O[Ir]\nO (1d) [Ir]O[Ir]\nIr (1d) [O][Ir](F)(F)([O])([O])[O]", "cif_p1": "data_BIrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BIrO2F\n_chemical_formula_sum 'B1 Ir1 O2 F1'\n_cell_volume 62.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BFIrO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nB\n0.00 0.00 0.00\nIr\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.423, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10367", "zmatrix": "Cu\nAg 1 3.4\nO 1 1.9 2 54\nO 1 2.0 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Cu].[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu](F)(F)([O])([O])[O]", "cif_p1": "data_CuAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAgO2F\n_chemical_formula_sum 'Cu1 Ag1 O2 F1'\n_cell_volume 59.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgCuFO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21099999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10376", "zmatrix": "In\nSb 1 4.1\nS 2 2.4 1 42\nO 2 2.3 1 52 3 143\nO 2 2.6 3 68 1 56", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [S][In][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [In]S([Sb])([Sb])[In].[O].[O]\nO (1c) [Sb]O[Sb].[In].[In]\nSb (1d) [O][Sb]([O])[O].[O].[S].[S]\nO (1d) [O][Sb].[Sb]", "cif_p1": "data_InSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InSbSO2\n_chemical_formula_sum 'In1 Sb1 S1 O2'\n_cell_volume 94.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.01 0.0 0.0 1.0\n Sb Sb1 1 0.58 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InO2SSb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nIn\n0.01 0.00 0.00\nSb\n0.58 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.4420000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10377", "zmatrix": "Ni\nAu 1 3.4\nO 1 1.9 2 54\nO 1 2.0 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Ni].[Ni]\nO (1c) [Ni]O[Ni]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_NiAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAuO2F\n_chemical_formula_sum 'Ni1 Au1 O2 F1'\n_cell_volume 58.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFNiO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22399999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10380", "zmatrix": "Ba\nNb 1 4.0\nN 1 2.3 2 55\nO 1 2.3 2 54 3 120\nO 1 2.3 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Nb]\nN (1b) [Ba][N][Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[O].[O]", "cif_p1": "data_BaNbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNbNO2\n_chemical_formula_sum 'Ba1 Nb1 N1 O2'\n_cell_volume 95.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Nb Nb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaNNbO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.50 0.50 0.50\nNb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6120000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10384", "zmatrix": "Li\nY 1 3.9\nN 2 2.2 1 54\nN 2 2.2 1 54 3 121\nO 2 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nY (1b) [N][Y]([O])([O])([N])([N])[N]\nO (1b) [Y]O[Y]\nN (2c) [Y][N][Y]", "cif_p1": "data_LiYN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYN2O\n_chemical_formula_sum 'Li1 Y1 N2 O1'\n_cell_volume 90.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Y Y1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN2OY", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLi\n0.00 0.00 0.00\nY\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29500000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10396", "zmatrix": "Pb\nAu 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[Au].[Au]\nN (1c) [Au][N][Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au](F)(F)([O])([O])[N]", "cif_p1": "data_PbAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbAuNOF\n_chemical_formula_sum 'Pb1 Au1 N1 O1 F1'\n_cell_volume 81.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFNOPb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nPb\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8810000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10415", "zmatrix": "Ge\nRu 1 3.1\nN 2 2.1 1 43\nN 2 2.1 1 43 3 174\nO 2 1.8 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N][Ge]([N])([N])[N]\nRu (1b) [N][Ru]([O])([O])([N])([N])[N]\nO (1b) [Ru]O[Ru]([N])([N])([N])[N]\nN (2c) [O][Ru][N]([Ru][O])([Ge])[Ge]", "cif_p1": "data_GeRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeRuN2O\n_chemical_formula_sum 'Ge1 Ru1 N2 O1'\n_cell_volume 63.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.13 0.0 0.0 1.0\n Ru Ru1 1 0.43 0.5 0.5 1.0\n N N2 1 0.3 0.0 0.5 1.0\n N N3 1 0.3 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n", "composition": "GeN2ORu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGe\n0.13 0.00 0.00\nRu\n0.43 0.50 0.50\nN\n0.30 0.00 0.50\nN\n0.30 0.50 0.00\nO\n0.89 0.50 0.50", "composition_energy": 0.633, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10424", "zmatrix": "Pt\nPt 1 3.4\nS 1 2.3 2 43\nO 2 2.3 1 43 3 -180\nO 2 2.0 4 106 3 107", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O][Pt]([S])([S])[O]\nS (1b) [O][Pt]S([Pt][O])([Pt])[Pt]\nO (1c) [O][Pt]O[Pt][O].[Pt].[Pt]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_Pt2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pt2SO2\n_chemical_formula_sum 'Pt2 S1 O2'\n_cell_volume 83.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.24 0.0 0.0 1.0\n Pt Pt1 1 0.54 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2Pt2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nPt\n0.24 0.00 0.00\nPt\n0.54 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.554, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10430", "zmatrix": "K\nNb 1 3.4\nO 2 2.2 1 47\nO 2 2.2 1 47 3 147\nO 1 2.2 4 60 3 -63", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [O][Nb]([O])([O])[O]\nO (1b) [K]O[K].[O].[O].[O].[O]\nK (1b) [O][K].[O].[O].[O].[O].[O]\nO (2c) [Nb]O[Nb].[O][K].[O][K]", "cif_p1": "data_KNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNbO3\n_chemical_formula_sum 'K1 Nb1 O3'\n_cell_volume 79.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.58 0.5 0.5 1.0\n Nb Nb0 1 0.23 0.0 0.0 1.0\n O O2 1 0.29 0.0 0.5 1.0\n O O3 1 0.29 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "KNbO3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.58 0.50 0.50\nNb\n0.23 0.00 0.00\nO\n0.29 0.00 0.50\nO\n0.29 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.274, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10436", "zmatrix": "Be\nRu 1 3.0\nO 1 1.7 2 55\nO 1 1.7 2 55 3 120\nO 1 1.7 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nBe (1a) [O][Be][O].[O].[O].[O].[O]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Be]O[Be]", "cif_p1": "data_BeRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.45\n_cell_length_b 3.45\n_cell_length_c 3.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeRuO3\n_chemical_formula_sum 'Be1 Ru1 O3'\n_cell_volume 41.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeO3Ru", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.321, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10442", "zmatrix": "Mg\nSb 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Mg].[Mg]\nN (1c) [Mg][N][Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg]F.[N].[N].[O].[F]", "cif_p1": "data_MgSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSbNOF\n_chemical_formula_sum 'Mg1 Sb1 N1 O1 F1'\n_cell_volume 65.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgNOSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7390000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10462", "zmatrix": "Si\nMo 1 2.9\nN 1 1.8 2 48\nN 1 1.8 2 48 3 143\nN 1 1.8 3 96 4 -96", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([N])([N])([N])([N])[N].[N].[N]\nSi (1b) [N][Si]([N])([N])([N])([N])[N]\nN (1b) [Si][N][Si]\nN (2c) [Si]1[N@@]2[Mo]3[N@]41[Mo]2[N@]3[Si]4", "cif_p1": "data_SiMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 3.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiMoN3\n_chemical_formula_sum 'Si1 Mo1 N3'\n_cell_volume 47.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.45 0.5 0.5 1.0\n Mo Mo0 1 0.08 0.0 0.0 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n N N4 1 0.94 0.5 0.5 1.0\n", "composition": "MoN3Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nSi\n0.45 0.50 0.50\nMo\n0.08 0.00 0.00\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nN\n0.94 0.50 0.50", "composition_energy": 0.39837864077669904, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10463", "zmatrix": "Rb\nSi 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nSi (1b) [N][Si]([N])([N])([N])([N])[N]\nN (1b) [Si][N][Si]\nN (2c) [Si][N][Si]", "cif_p1": "data_RbSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSiN3\n_chemical_formula_sum 'Rb1 Si1 N3'\n_cell_volume 58.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3RbSi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRb\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.3823786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10467", "zmatrix": "Na\nTe 1 3.7\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Te]\nNa (1b) [N][Na].[N].[N].[N].[N].[N]\nN (3c) [Na][N][Na]", "cif_p1": "data_NaTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTeN3\n_chemical_formula_sum 'Na1 Te1 N3'\n_cell_volume 78.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NaTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.635, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10478", "zmatrix": "Fe\nMo 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nN (1b) [Mo][N][Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo]([O])([O])([O])([O])[N]", "cif_p1": "data_FeMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeMoNO2\n_chemical_formula_sum 'Fe1 Mo1 N1 O2'\n_cell_volume 61.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeMoNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.258, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10480", "zmatrix": "Li\nHf 1 3.7\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nHf (1b) [N][Hf]([N])([N])([N])([N])[N]\nN (3c) [Hf][N][Hf]", "cif_p1": "data_LiHfN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHfN3\n_chemical_formula_sum 'Li1 Hf1 N3'\n_cell_volume 78.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfLiN3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLi\n0.00 0.00 0.00\nHf\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30400000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10491", "zmatrix": "Si\nTe 1 3.4\nO 2 2.2 1 45\nO 2 1.9 3 101 1 114\nF 2 2.2 4 81 1 45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[F].[F].[Si]\nF (1b) [O][Te]F.[O][Te].[Si].[Si]\nO (1c) [Te]O[Te].[O].[O].[Si].[Si]\nO (1d) [O][Te].[Te]\nTe (1d) [O][Te]F.[O].[O].[O].[F]", "cif_p1": "data_SiTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiTeO2F\n_chemical_formula_sum 'Si1 Te1 O2 F1'\n_cell_volume 85.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.15 0.0 0.0 1.0\n Te Te1 1 0.48 0.5 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n F F2 1 0.56 0.0 0.5 1.0\n", "composition": "FO2SiTe", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSi\n0.15 0.00 0.00\nTe\n0.48 0.50 0.50\nO\n0.38 0.50 0.00\nO\n0.91 0.50 0.50\nF\n0.56 0.00 0.50", "composition_energy": 0.7033786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10494", "zmatrix": "Sr\nAu 1 4.3\nN 1 2.5 2 54\nO 1 2.5 3 89 2 -45\nF 1 2.5 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [O][Sr]F.[N].[N].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.98\n_cell_length_b 4.98\n_cell_length_c 4.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAuNOF\n_chemical_formula_sum 'Sr1 Au1 N1 O1 F1'\n_cell_volume 123.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFNOSr", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nSr\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.45299999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10495", "zmatrix": "Ba\nAg 1 4.1\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ag]\nO (1b) [Ba]O[Ba]\nBa (1b) [O][Ba][O].[O].[O].[O].[O]\nO (2c) [Ba]O[Ba]", "cif_p1": "data_BaAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAgO3\n_chemical_formula_sum 'Ba1 Ag1 O3'\n_cell_volume 102.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AgBaO3", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.5800000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10496", "zmatrix": "Mn\nRe 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Re].[Re]\nO (1c) [Re]O[Re]\nRe (1d) [O][Re](F)(F)([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_MnReO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnReO2F\n_chemical_formula_sum 'Mn1 Re1 O2 F1'\n_cell_volume 65.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnO2Re", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.249, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10509", "zmatrix": "Rb\nBe 1 3.5\nO 2 2.0 1 52\nO 2 1.7 3 94 1 134\nF 2 2.0 4 95 1 45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) F[Rb].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Be][Rb].[Be][Rb]\nO (1c) [Be]O[Be][Rb].[Rb]\nO (1d) [Be][O].[Be]\nBe (1d) [O][Be][O].[O].[O].[F].[F]", "cif_p1": "data_RbBeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBeO2F\n_chemical_formula_sum 'Rb1 Be1 O2 F1'\n_cell_volume 61.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.01 0.0 0.0 1.0\n Be Be1 1 0.54 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFO2Rb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRb\n0.01 0.00 0.00\nBe\n0.54 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.295, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10516", "zmatrix": "Tl\nRu 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Ru].[Ru]\nN (1c) [Ru][N][Ru]\nRu (1d) [N][Ru](F)(F)([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_TlRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlRuNOF\n_chemical_formula_sum 'Tl1 Ru1 N1 O1 F1'\n_cell_volume 70.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORuTl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTl\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9150000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10520", "zmatrix": "Bi\nAu 1 3.4\nN 2 2.2 1 44\nN 2 2.2 1 44 3 159\nN 2 2.2 4 75 3 -75", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N].[N].[N].[N].[N]\nN (1b) [Au][N][Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([N])([N])([N])([N])[N]\nN (2c) [N][Au][N]([Au][N])([Bi])[Bi]", "cif_p1": "data_BiAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiAuN3\n_chemical_formula_sum 'Bi1 Au1 N3'\n_cell_volume 73.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.12 0.0 0.0 1.0\n Au Au1 1 0.55 0.5 0.5 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "AuBiN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBi\n0.12 0.00 0.00\nAu\n0.55 0.50 0.50\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.764, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10522", "zmatrix": "Na\nGa 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nGa (1a) [O][Ga]([O])[O].[O].[O].[O]\nNa (1b) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Ga]O[Ga]", "cif_p1": "data_NaGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaGaO3\n_chemical_formula_sum 'Na1 Ga1 O3'\n_cell_volume 59.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaNaO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.625, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10528", "zmatrix": "Mn\nV 1 3.2\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N][V]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Mn][N][Mn]\nO (1c) [Mn]O[Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]", "cif_p1": "data_MnVNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnVNO2\n_chemical_formula_sum 'Mn1 V1 N1 O2'\n_cell_volume 51.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n V V0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnNO2V", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMn\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.218, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10531", "zmatrix": "Na\nCr 1 3.3\nO 2 1.9 1 53\nO 2 1.9 1 53 3 125\nO 2 1.8 3 94 4 -94", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Cr]O[Cr]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr]([Na])[Na]", "cif_p1": "data_NaCrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCrO3\n_chemical_formula_sum 'Na1 Cr1 O3'\n_cell_volume 52.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.01 0.0 0.0 1.0\n Cr Cr1 1 0.52 0.5 0.5 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CrNaO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nNa\n0.01 0.00 0.00\nCr\n0.52 0.50 0.50\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.22499999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10534", "zmatrix": "Cs\nCu 1 3.8\nN 2 2.2 1 55\nO 2 2.2 1 55 3 120\nF 2 2.2 1 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) F[Cs].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Cu].[Cu]\nN (1c) [Cu][N][Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [N][Cu](F)(F)([O])([O])[N]", "cif_p1": "data_CsCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCuNOF\n_chemical_formula_sum 'Cs1 Cu1 N1 O1 F1'\n_cell_volume 81.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsCuFNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22899999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10535", "zmatrix": "Ga\nRu 1 3.4\nS 2 2.2 1 43\nO 2 2.2 1 44 3 166\nO 2 2.4 3 75 4 76", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [S][Ga][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Ru]S([Ru][O])([Ga])[Ga]\nO (1c) [O][Ru]O[Ru][O].[Ga].[Ga]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_GaRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaRuSO2\n_chemical_formula_sum 'Ga1 Ru1 S1 O2'\n_cell_volume 80.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.23 0.0 0.0 1.0\n Ru Ru1 1 0.59 0.5 0.5 1.0\n S S2 1 0.46 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "GaO2RuS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.23 0.00 0.00\nRu\n0.59 0.50 0.50\nS\n0.46 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.865, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10537", "zmatrix": "Li\nSb 1 3.3\nN 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sb]\nN (1b) [Li][N][Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[O].[O]", "cif_p1": "data_LiSbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSbNO2\n_chemical_formula_sum 'Li1 Sb1 N1 O2'\n_cell_volume 53.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiNO2Sb", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.663, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10543", "zmatrix": "Cd\nRe 1 3.5\nN 1 2.0 2 55\nN 1 2.0 3 90 2 -45\nN 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Re]\nCd (1b) [N][Cd]([N])([N])([N])([N])[N]\nN (3c) [Cd][N][Cd]", "cif_p1": "data_CdReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdReN3\n_chemical_formula_sum 'Cd1 Re1 N3'\n_cell_volume 68.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CdN3Re", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.5010000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10548", "zmatrix": "Cd\nIr 1 3.8\nS 2 2.3 1 42\nO 2 2.2 1 50 3 148\nO 2 2.4 3 70 4 83", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [S][Cd][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Ir]S([Ir][O])([Cd])[Cd]\nO (1c) [Ir]O[Ir].[Cd].[Cd]\nO (1d) [Ir]O[Ir]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_CdIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdIrSO2\n_chemical_formula_sum 'Cd1 Ir1 S1 O2'\n_cell_volume 79.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.05 0.0 0.0 1.0\n Ir Ir1 1 0.56 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CdIrO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.05 0.00 0.00\nIr\n0.56 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6950000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10550", "zmatrix": "Sc\nMn 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mn]\nSc (1b) [N][Sc]([O])([O])([N])([N])[N]\nO (1b) [Sc]O[Sc]\nN (2c) [Sc][N][Sc]", "cif_p1": "data_ScMnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScMnN2O\n_chemical_formula_sum 'Sc1 Mn1 N2 O1'\n_cell_volume 71.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnN2OSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nMn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.23, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10556", "zmatrix": "Cr\nCd 1 3.2\nN 1 2.1 2 54\nO 2 2.2 1 42 3 -152\nO 2 2.1 3 53 4 76", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N][Cr]([O])([O])[N]\nN (1b) [O][Cd][N]([Cd][O])([Cr])[Cr]\nO (1c) [O][Cd]O[Cd][O].[Cr].[Cr]\nO (1d) [Cd]O[Cd]([O])([O])([N])[N]\nCd (1d) [N][Cd]([O])([O])([O])([O])[N]", "cif_p1": "data_CrCdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCdNO2\n_chemical_formula_sum 'Cr1 Cd1 N1 O2'\n_cell_volume 70.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.33 0.0 0.0 1.0\n Cd Cd1 1 0.65 0.5 0.5 1.0\n N N2 1 0.27 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.14 0.5 0.5 1.0\n", "composition": "CdCrNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCr\n0.33 0.00 0.00\nCd\n0.65 0.50 0.50\nN\n0.27 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.14 0.50 0.50", "composition_energy": 0.432, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10558", "zmatrix": "Ta\nBi 1 3.4\nO 1 2.2 2 45\nO 1 2.2 2 45 3 158\nO 2 2.3 4 65 3 -67", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [O][Ta]([O])([O])[O]\nO (1b) [Bi]O[Bi]([O])[O].[O].[O]\nBi (1b) [O][Bi]([O])[O].[O].[O].[O]\nO (2c) [O][Bi]1[Ta]2O[Ta]1[Bi]2[O]", "cif_p1": "data_TaBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaBiO3\n_chemical_formula_sum 'Ta1 Bi1 O3'\n_cell_volume 82.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.28 0.0 0.0 1.0\n Bi Bi1 1 0.6 0.5 0.5 1.0\n O O2 1 0.37 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "BiO3Ta", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTa\n0.28 0.00 0.00\nBi\n0.60 0.50 0.50\nO\n0.37 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.7790000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10564", "zmatrix": "Mn\nB 1 3.1\nN 2 1.8 1 47\nO 2 1.4 3 102 1 127\nF 2 1.8 1 48 4 -70", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N][Mn](F)(F)[N].[N].[N].[O].[O].[O].[O].[F].[F]\nF (1b) [B]F.[B].[O].[O].[Mn].[Mn]\nN (1c) [B][N]([Mn])([Mn])[B].[O].[O]\nO (1d) [B][O]\nB (1d) [N][B](F)(F)[O].[N]", "cif_p1": "data_MnBNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnBNOF\n_chemical_formula_sum 'Mn1 B1 N1 O1 F1'\n_cell_volume 43.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.06 0.0 0.0 1.0\n B B1 1 0.56 0.5 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "BFMnNO", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nMn\n0.06 0.00 0.00\nB\n0.56 0.50 0.50\nN\n0.45 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.372, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10566", "zmatrix": "Sc\nAs 1 3.7\nO 2 2.1 1 54\nO 2 1.8 3 92 1 135\nF 2 2.1 4 93 1 45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[As].[Sc].[Sc].[As]\nO (1c) [As]O[As]\nAs (1d) [O][As]([O])[O].[O].[F].[F]\nO (1d) [O][As].[As]", "cif_p1": "data_ScAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAsO2F\n_chemical_formula_sum 'Sc1 As1 O2 F1'\n_cell_volume 73.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.01 0.0 0.0 1.0\n As As1 1 0.53 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFO2Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.01 0.00 0.00\nAs\n0.53 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.498, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10574", "zmatrix": "Be\nCd 1 3.2\nN 1 1.8 2 54\nN 1 1.8 2 54 3 121\nN 1 1.8 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N][Cd]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Be][N][Be]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (2c) [Be][N][Be]", "cif_p1": "data_BeCdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 3.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCdN3\n_chemical_formula_sum 'Be1 Cd1 N3'\n_cell_volume 48.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BeCdN3", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.52, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10579", "zmatrix": "Be\nTe 1 3.1\nN 1 2.2 2 44\nO 2 1.9 3 102 1 99\nF 1 2.1 2 48 3 -159", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[F].[F]\nF (1b) [O][Te]F.[O][Te].[Be].[Be]\nN (1c) [O][Te][N][Te][O].[Be].[Be]\nO (1d) F[Te]F.O=[Te]\nTe (1d) [N][Te][O].[N].[O].[F].[F]", "cif_p1": "data_BeTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeTeNOF\n_chemical_formula_sum 'Be1 Te1 N1 O1 F1'\n_cell_volume 78.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.33 0.0 0.0 1.0\n Te Te1 1 0.52 0.5 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.29 0.0 0.5 1.0\n", "composition": "BeFNOTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBe\n0.33 0.00 0.00\nTe\n0.52 0.50 0.50\nN\n0.41 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.29 0.00 0.50", "composition_energy": 0.6620000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10582", "zmatrix": "Nb\nCo 1 3.1\nN 2 1.9 1 46\nO 2 1.9 3 98 1 120\nF 2 1.9 1 52 4 -63", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb](F)(F)[N].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Co]1[Nb][Co]([Nb]1)([O])F\nN (1c) [O][Co][N]([Co][O])([Nb])[Nb]\nCo (1d) [N][Co](F)(F)([O])([O])[N]\nO (1d) [N][Co](O[Co](F)F)[N]", "cif_p1": "data_NbCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCoNOF\n_chemical_formula_sum 'Nb1 Co1 N1 O1 F1'\n_cell_volume 56.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.1 0.0 0.0 1.0\n Co Co1 1 0.47 0.5 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "CoFNNbO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNb\n0.10 0.00 0.00\nCo\n0.47 0.50 0.50\nN\n0.39 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.252, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10583", "zmatrix": "Pd\nW 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[W]\nF (1b) F[Pd].[Pd]\nO (1c) [Pd]O[Pd]\nPd (1d) [O][Pd](F)(F)([O])([O])[O]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_PdWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdWO2F\n_chemical_formula_sum 'Pd1 W1 O2 F1'\n_cell_volume 70.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.5 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PdW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nPd\n0.50 0.50 0.50\nW\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.285, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10584", "zmatrix": "Cr\nSi 1 3.1\nO 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nSi (1a) [O][Si]([O])([O])([O])([O])[O]\nCr (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cr]\nO (3d) [Si]O[Si]", "cif_p1": "data_CrSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSiO3\n_chemical_formula_sum 'Cr1 Si1 O3'\n_cell_volume 45.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrO3Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCr\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.33037864077669904, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10593", "zmatrix": "Fe\nW 1 2.9\nN 1 1.9 2 47\nN 1 1.9 2 47 3 146\nO 1 1.9 3 85 4 85", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([O])([O])([N])([N])[N].[O].[O]\nO (1b) [Fe]O[Fe]\nFe (1b) [N][Fe]([O])([O])([N])([N])[N]\nN (2c) [Fe][N]([W])([W])[Fe]", "cif_p1": "data_FeWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeWN2O\n_chemical_formula_sum 'Fe1 W1 N2 O1'\n_cell_volume 51.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.52 0.5 0.5 1.0\n W W0 1 0.19 0.0 0.0 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeN2OW", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nFe\n0.52 0.50 0.50\nW\n0.19 0.00 0.00\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.278, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10596", "zmatrix": "Li\nSc 1 3.1\nN 1 1.8 2 54\nN 1 1.8 2 54 3 121\nN 1 1.8 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nLi (1b) [Li][N].[N].[N].[N].[N].[N]\nN (1b) [Li][N][Li]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiScN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScN3\n_chemical_formula_sum 'Li1 Sc1 N3'\n_cell_volume 46.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Sc Sc0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN3Sc", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nLi\n0.51 0.50 0.50\nSc\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.251, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10599", "zmatrix": "Mg\nAu 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Au].[Au]\nO (1c) [Au]O[Au]\nO (1d) [Au]O[Au]\nAu (1d) [O][Au](F)(F)([O])([O])[O]", "cif_p1": "data_MgAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAuO2F\n_chemical_formula_sum 'Mg1 Au1 O2 F1'\n_cell_volume 75.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFMgO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMg\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.32, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10600", "zmatrix": "Ti\nW 1 3.0\nS 2 2.4 1 52\nO 2 2.1 1 45 3 142\nO 3 2.5 1 60 4 -88", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O][W]([S])([S])[O]\nS (1b) [O][Ti@]12[W]3[S@]42[W]1[Ti@@]34[O]\nO (1c) [W]O[W].O=[Ti].O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])([O])[O]\nO (1d) [Ti]O[Ti]([S])[S]", "cif_p1": "data_TiWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiWSO2\n_chemical_formula_sum 'Ti1 W1 S1 O2'\n_cell_volume 77.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.79 0.5 0.5 1.0\n W W0 1 0.77 0.0 0.0 1.0\n S S2 1 0.51 0.0 0.5 1.0\n O O3 1 0.78 0.5 0.0 1.0\n O O4 1 0.21 0.5 0.5 1.0\n", "composition": "O2STiW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTi\n0.79 0.50 0.50\nW\n0.77 0.00 0.00\nS\n0.51 0.00 0.50\nO\n0.78 0.50 0.00\nO\n0.21 0.50 0.50", "composition_energy": 0.47800000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10603", "zmatrix": "Ge\nW 1 3.0\nN 1 2.0 2 45\nN 1 2.0 2 45 3 157\nO 1 1.8 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Ge]([N])([N])[N].[O][Ge]\nGe (1b) [N][Ge]([O])([N])[N].[N].[O]\nN (2c) [O][Ge][N]([Ge][O])([W])[W]", "cif_p1": "data_GeWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeWN2O\n_chemical_formula_sum 'Ge1 W1 N2 O1'\n_cell_volume 56.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.52 0.5 0.5 1.0\n W W0 1 0.16 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "GeN2OW", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGe\n0.52 0.50 0.50\nW\n0.16 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.6440000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10605", "zmatrix": "Ba\nBi 1 4.4\nN 1 2.5 2 54\nO 1 2.5 3 89 2 -45\nF 1 2.5 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) F[Ba].[Ba]\nN (1c) [Ba][N][Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[F].[F]", "cif_p1": "data_BaBiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.05\n_cell_length_b 5.05\n_cell_length_c 5.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaBiNOF\n_chemical_formula_sum 'Ba1 Bi1 N1 O1 F1'\n_cell_volume 128.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaBiFNO", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nBa\n0.51 0.50 0.50\nBi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.0610000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10608", "zmatrix": "Cs\nSi 1 3.4\nO 2 2.0 1 53\nO 2 2.0 1 53 3 124\nO 2 1.8 3 93 4 -93", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nSi (1b) [O][Si]([O])([O])([O])([O])[O]\nO (1b) [Si]O[Si]\nO (2c) [Si]O[Si]([Cs])[Cs]", "cif_p1": "data_CsSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSiO3\n_chemical_formula_sum 'Cs1 Si1 O3'\n_cell_volume 59.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.52 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CsO3Si", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCs\n0.00 0.00 0.00\nSi\n0.52 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.360378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10613", "zmatrix": "La\nRu 1 3.9\nN 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ru]\nN (1b) [La][N][La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LaRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaRuNO2\n_chemical_formula_sum 'La1 Ru1 N1 O2'\n_cell_volume 92.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaNO2Ru", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.262, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10614", "zmatrix": "Li\nSb 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sb]\nLi (1b) [Li][N].[N].[N].[N].[N].[N]\nN (3c) [Li][N][Li]", "cif_p1": "data_LiSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSbN3\n_chemical_formula_sum 'Li1 Sb1 N3'\n_cell_volume 54.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN3Sb", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.681, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10617", "zmatrix": "Cu\nGe 1 3.3\nO 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Ge].[Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [O][Ge](F)([O])[O].[O].[F]", "cif_p1": "data_CuGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuGeO2F\n_chemical_formula_sum 'Cu1 Ge1 O2 F1'\n_cell_volume 57.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFGeO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.554, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10621", "zmatrix": "Na\nSc 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Na]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O]\nO (1b) [Sc]O[Sc]\nO (2c) [Sc]O[Sc]", "cif_p1": "data_NaScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaScO3\n_chemical_formula_sum 'Na1 Sc1 O3'\n_cell_volume 71.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NaO3Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.22899999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10624", "zmatrix": "V\nCu 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[V].[V]\nN (1c) [V][N][V]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCuNOF\n_chemical_formula_sum 'V1 Cu1 N1 O1 F1'\n_cell_volume 60.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFNOV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.2, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10627", "zmatrix": "Cs\nRe 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 135\nF 2 2.1 4 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [N][Cs].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Re].[Re]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_CsReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsReNOF\n_chemical_formula_sum 'Cs1 Re1 N1 O1 F1'\n_cell_volume 72.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFNORe", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCs\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.29, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10630", "zmatrix": "Ti\nAu 1 3.1\nN 2 2.1 1 43\nN 2 2.1 1 43 3 179\nO 2 2.0 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti]([N])([N])[N]\nO (1b) [Au]O[Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([O])([O])([N])([N])[N]\nN (2c) [O][Au][N]([Au][O])([Ti])[Ti]", "cif_p1": "data_TiAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAuN2O\n_chemical_formula_sum 'Ti1 Au1 N2 O1'\n_cell_volume 68.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.23 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AuN2OTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.23 0.00 0.00\nAu\n0.50 0.50 0.50\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.254, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10635", "zmatrix": "Cs\nMn 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mn]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[N].[N].[N].[N].[O]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsMnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMnN2O\n_chemical_formula_sum 'Cs1 Mn1 N2 O1'\n_cell_volume 81.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsMnN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.50 0.50 0.50\nMn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.256, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10636", "zmatrix": "Cu\nPd 1 3.0\nN 1 2.0 2 44\nN 1 2.0 2 44 3 174\nO 2 1.9 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N][Cu]([N])([N])[N]\nPd (1b) [N][Pd]([O])([O])([N])([N])[N]\nO (1b) [Pd]O[Pd]([N])([N])([N])[N]\nN (2c) [O][Pd][N]([Pd][O])([Cu])[Cu]", "cif_p1": "data_CuPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPdN2O\n_chemical_formula_sum 'Cu1 Pd1 N2 O1'\n_cell_volume 63.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.16 0.0 0.0 1.0\n Pd Pd1 1 0.38 0.5 0.5 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n O O4 1 0.85 0.5 0.5 1.0\n", "composition": "CuN2OPd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCu\n0.16 0.00 0.00\nPd\n0.38 0.50 0.50\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nO\n0.85 0.50 0.50", "composition_energy": 0.251, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10642", "zmatrix": "Rb\nSn 1 3.7\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nO 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nRb (1a) [O][Rb].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1c) [Sn][N][Sn]\nSn (1d) [N][Sn]([O])([O])[N].[O].[O]\nO (2e) [Sn]O[Sn]", "cif_p1": "data_RbSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSnNO2\n_chemical_formula_sum 'Rb1 Sn1 N1 O2'\n_cell_volume 77.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RbSn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRb\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.796, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10647", "zmatrix": "Zr\nSb 1 3.2\nN 2 2.1 1 45\nN 2 2.1 1 45 3 158\nO 2 1.9 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Sb]([N])[N].[O][Sb].[N]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nN (2c) [O][Sb][N]([Sb][O])([Zr])[Zr]", "cif_p1": "data_ZrSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSbN2O\n_chemical_formula_sum 'Zr1 Sb1 N2 O1'\n_cell_volume 68.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.17 0.0 0.0 1.0\n Sb Sb1 1 0.52 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "N2OSbZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.17 0.00 0.00\nSb\n0.52 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.716, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10650", "zmatrix": "Cs\nIr 1 3.6\nN 2 2.0 1 54\nO 2 2.1 1 52 3 124\nO 2 2.1 4 86 1 -47", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Ir][N][Ir]\nO (1c) [Cs]O[Ir]O[Ir]O[Cs]\nO (1d) [Ir]O[Ir]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_CsIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsIrNO2\n_chemical_formula_sum 'Cs1 Ir1 N1 O2'\n_cell_volume 68.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n Ir Ir1 1 0.52 0.5 0.5 1.0\n N N2 1 0.51 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsIrNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCs\n0.01 0.00 0.00\nIr\n0.52 0.50 0.50\nN\n0.51 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.307, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10651", "zmatrix": "Cs\nLa 1 3.9\nN 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nO 1 2.3 2 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La]([N])([N])[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Cs][N][Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[O].[O]", "cif_p1": "data_CsLaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLaNO2\n_chemical_formula_sum 'Cs1 La1 N1 O2'\n_cell_volume 93.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n La La0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsLaNO2", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.50 0.50 0.50\nLa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.251, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10652", "zmatrix": "La\nPb 1 4.1\nS 2 2.4 1 54\nO 2 2.4 1 55 3 121\nO 2 2.4 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [S][La]([S])([S])[S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [La]S([Pb])([Pb])[La]\nO (1c) [Pb]O[Pb]\nPb (1d) [O][Pb]([S])([O])[O].[O].[S]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_LaPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 4.74\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPbSO2\n_chemical_formula_sum 'La1 Pb1 S1 O2'\n_cell_volume 106.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n S S2 1 0.49 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaO2PbS", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nS\n0.49 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.074, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10653", "zmatrix": "Re\nRe 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nN (1b) [Re][N][Re]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_Re2NO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re2NO2\n_chemical_formula_sum 'Re2 N1 O2'\n_cell_volume 60.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2Re2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.321, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10661", "zmatrix": "Cs\nMg 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Cs].[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[F].[F]", "cif_p1": "data_CsMgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 4.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMgO2F\n_chemical_formula_sum 'Cs1 Mg1 O2 F1'\n_cell_volume 112.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFMgO2", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.51 0.50 0.50\nMg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.326, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10666", "zmatrix": "K\nLa 1 4.2\nN 2 2.5 1 41\nO 2 2.4 1 43 3 158\nO 1 2.2 4 51 3 -60", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La]([O])([O])[N]\nN (1b) [La]N=[La].[O][K].[O][K]\nO (1c) [La]O[La].[O][K].[O][K]\nO (1d) [K]O[K].[N].[N].[O].[O]\nK (1d) [O][K].[N].[N].[O].[O].[O]", "cif_p1": "data_KLaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLaNO2\n_chemical_formula_sum 'K1 La1 N1 O2'\n_cell_volume 92.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.71 0.5 0.5 1.0\n La La0 1 0.11 0.0 0.0 1.0\n N N2 1 0.34 0.0 0.5 1.0\n O O3 1 0.3 0.5 0.0 1.0\n O O4 1 0.21 0.5 0.5 1.0\n", "composition": "KLaNO2", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.71 0.50 0.50\nLa\n0.11 0.00 0.00\nN\n0.34 0.00 0.50\nO\n0.30 0.50 0.00\nO\n0.21 0.50 0.50", "composition_energy": 0.241, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10667", "zmatrix": "La\nV 1 3.4\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([O])([O])([O])([O])([N])([N])([N])([N])([N])([N])[N]\nV (1b) [N][V]([O])([O])([N])([N])[N]\nO (1b) [V]O[V]\nN (2c) [V][N][V]", "cif_p1": "data_LaVN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaVN2O\n_chemical_formula_sum 'La1 V1 N2 O1'\n_cell_volume 60.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n V V1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaN2OV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLa\n0.00 0.00 0.00\nV\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.231, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10669", "zmatrix": "In\nRh 1 3.2\nN 2 2.1 1 46\nO 1 2.1 3 112 2 97\nF 1 2.1 2 48 4 -73", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N][Rh](F)(F)[N]\nF (1b) F[In]1[Rh][In][Rh]1\nN (1c) [O][In][N]([In][O])([Rh])[Rh]\nO (1d) [In]O[In]([N])[N]\nIn (1d) [O][In](F)F.[N].[N].[O]", "cif_p1": "data_InRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InRhNOF\n_chemical_formula_sum 'In1 Rh1 N1 O1 F1'\n_cell_volume 77.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.24 0.0 0.0 1.0\n N N3 1 0.3 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "FInNORh", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nRh\n0.24 0.00 0.00\nN\n0.30 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.8310000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10671", "zmatrix": "Ba\nTl 1 4.1\nO 1 2.4 2 55\nO 1 2.4 2 55 3 121\nO 1 2.4 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nO (1b) [Ba]O[Ba]\nBa (1b) [O][Ba][O].[O].[O].[O].[O]\nO (2c) [Ba]O[Ba]", "cif_p1": "data_BaTlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTlO3\n_chemical_formula_sum 'Ba1 Tl1 O3'\n_cell_volume 107.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO3Tl", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nBa\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.2240000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10673", "zmatrix": "In\nNi 1 3.7\nN 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pmmm\nNi (1b) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1c) F[In].[In]\nN (1e) [In][N][In]\nIn (1g) [N][In]([O])[N].[O].[F].[F]\nO (1h) [In]O[In]", "cif_p1": "data_InNiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InNiNOF\n_chemical_formula_sum 'In1 Ni1 N1 O1 F1'\n_cell_volume 78.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInNNiO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7930000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10677", "zmatrix": "Zn\nMo 1 3.1\nN 1 2.0 2 44\nO 1 2.0 2 44 3 165\nO 1 1.8 4 103 3 104", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N][Mo]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Zn][N]([Zn][O])([Mo])[Mo]\nO (1c) [O][Zn]O[Zn][O].[Mo].[Mo]\nZn (1d) [N][Zn]([O])([O])([O])([O])[N]\nO (1d) [Zn]O[Zn]([O])([O])([N])[N]", "cif_p1": "data_ZnMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnMoNO2\n_chemical_formula_sum 'Zn1 Mo1 N1 O2'\n_cell_volume 58.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Mo Mo0 1 0.15 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "MoNO2Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.50 0.50 0.50\nMo\n0.15 0.00 0.00\nN\n0.37 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.369, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10679", "zmatrix": "Tl\nGa 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_TlGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlGaO2F\n_chemical_formula_sum 'Tl1 Ga1 O2 F1'\n_cell_volume 66.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaO2Tl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTl\n0.00 0.00 0.00\nGa\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.2650000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10684", "zmatrix": "Ca\nCo 1 3.1\nO 2 2.1 1 46\nO 2 2.1 1 46 3 154\nO 1 2.1 3 68 4 69", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [O][Co]([O])([O])[O]\nO (1b) [O][Ca]O[Ca].[O].[O].[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [Co]O[Co]([Ca][O])[Ca][O]", "cif_p1": "data_CaCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCoO3\n_chemical_formula_sum 'Ca1 Co1 O3'\n_cell_volume 73.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.55 0.5 0.5 1.0\n Co Co0 1 0.31 0.0 0.0 1.0\n O O2 1 0.34 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "CaCoO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.55 0.50 0.50\nCo\n0.31 0.00 0.00\nO\n0.34 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.432, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10690", "zmatrix": "Hf\nOs 1 3.0\nN 2 2.0 1 47\nO 2 2.1 3 94 1 -115\nF 4 2.1 2 74 3 90", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf](F)(F)[N]\nF (1b) [O][Os].[O][Os].F[Hf].[Hf]\nN (1c) [O][Os][N]([Os][O])([Hf])[Hf]\nOs (1d) [N][Os]([O])([O])[N].[F].[F]\nO (1d) [Os]O[Os].[F].[F]", "cif_p1": "data_HfOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfOsNOF\n_chemical_formula_sum 'Hf1 Os1 N1 O1 F1'\n_cell_volume 65.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.92 0.0 0.0 1.0\n Os Os1 1 0.65 0.5 0.5 1.0\n N N3 1 0.68 0.5 0.0 1.0\n O O4 1 0.13 0.5 0.5 1.0\n F F2 1 0.27 0.0 0.5 1.0\n", "composition": "FHfNOOs", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHf\n0.92 0.00 0.00\nOs\n0.65 0.50 0.50\nN\n0.68 0.50 0.00\nO\n0.13 0.50 0.50\nF\n0.27 0.00 0.50", "composition_energy": 0.288, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10702", "zmatrix": "Ta\nMo 1 3.0\nN 2 2.1 1 45\nO 2 2.0 1 46 3 -164\nO 2 2.0 4 95 3 -97", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]([O])([O])[N]\nN (1b) [O][Mo][N]([Mo][O])([Ta])[Ta]\nO (1c) [O][Mo@]12O[Mo@]([Ta]1)([Ta]2)[O]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo]([O])([O])([O])([O])[N]", "cif_p1": "data_TaMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaMoNO2\n_chemical_formula_sum 'Ta1 Mo1 N1 O2'\n_cell_volume 67.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.75 0.0 0.0 1.0\n Mo Mo1 1 0.54 0.5 0.5 1.0\n N N2 1 0.6 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "MoNO2Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.75 0.00 0.00\nMo\n0.54 0.50 0.50\nN\n0.60 0.00 0.50\nO\n0.59 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.326, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10705", "zmatrix": "Zr\nFe 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O][Zr]([O])([O])([O])([O])[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Fe].[Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [O][Fe](F)(F)([O])([O])[O]", "cif_p1": "data_ZrFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrFeO2F\n_chemical_formula_sum 'Zr1 Fe1 O2 F1'\n_cell_volume 60.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeO2Zr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZr\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.252, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10713", "zmatrix": "La\nCr 1 3.3\nN 2 2.2 1 47\nN 2 2.2 1 47 3 -151\nO 1 2.3 3 66 4 -68", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N][Cr]([N])([N])[N]\nO (1b) [La]O[La]([N])([N])([N])[N]\nLa (1b) [N][La]([O])([O])([N])([N])[N]\nN (2c) [O][La][N]([La][O])([Cr])[Cr]", "cif_p1": "data_LaCrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCrN2O\n_chemical_formula_sum 'La1 Cr1 N2 O1'\n_cell_volume 83.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.4 0.5 0.5 1.0\n Cr Cr0 1 0.65 0.0 0.0 1.0\n N N2 1 0.62 0.0 0.5 1.0\n N N3 1 0.62 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "CrLaN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.40 0.50 0.50\nCr\n0.65 0.00 0.00\nN\n0.62 0.00 0.50\nN\n0.62 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.23, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10716", "zmatrix": "Ga\nFe 1 3.4\nS 2 2.3 1 42\nO 1 2.2 2 43 3 178\nO 1 2.4 3 69 4 75", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O][Fe]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Fe]S([Ga])([Ga])[Fe].[O].[O]\nO (1c) [Ga]O[Ga].[O].[O].[Fe].[Fe]\nGa (1d) [O][Ga]([O])[O].[O].[S].[S]\nO (1d) [S][Ga][S].[O][Ga]", "cif_p1": "data_GaFeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaFeSO2\n_chemical_formula_sum 'Ga1 Fe1 S1 O2'\n_cell_volume 78.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.56 0.5 0.5 1.0\n Fe Fe0 1 0.21 0.0 0.0 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeGaO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.56 0.50 0.50\nFe\n0.21 0.00 0.00\nS\n0.37 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8220000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10720", "zmatrix": "Al\nAu 1 3.0\nN 1 2.1 2 45\nN 1 2.1 2 45 3 163\nN 2 2.1 3 71 4 72", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nN (1b) [Au][N][Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([N])([N])([N])([N])[N]\nN (2c) [N][Au][N]([Au][N])([Al])[Al]", "cif_p1": "data_AlAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAuN3\n_chemical_formula_sum 'Al1 Au1 N3'\n_cell_volume 67.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.28 0.0 0.0 1.0\n Au Au1 1 0.52 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlAuN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAl\n0.28 0.00 0.00\nAu\n0.52 0.50 0.50\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7509999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10722", "zmatrix": "Fe\nTe 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nTe (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nO (3d) [Fe]O[Fe]", "cif_p1": "data_FeTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeTeO3\n_chemical_formula_sum 'Fe1 Te1 O3'\n_cell_volume 56.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeO3Te", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.591, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10729", "zmatrix": "Fe\nGe 1 2.9\nN 2 2.0 1 44\nN 2 2.0 1 44 3 175\nN 2 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N][Fe]([N])([N])[N]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (1b) [N][Ge]([N])([N])[N].[N][Ge]\nN (2c) [N][Ge][N]([Ge][N])([Fe])[Fe]", "cif_p1": "data_FeGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeGeN3\n_chemical_formula_sum 'Fe1 Ge1 N3'\n_cell_volume 57.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.23 0.0 0.0 1.0\n Ge Ge1 1 0.47 0.5 0.5 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n N N4 1 0.95 0.5 0.5 1.0\n", "composition": "FeGeN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.23 0.00 0.00\nGe\n0.47 0.50 0.50\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nN\n0.95 0.50 0.50", "composition_energy": 0.599, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10733", "zmatrix": "Cs\nB 1 3.8\nN 2 2.2 1 55\nN 2 2.2 3 90 1 -45\nN 3 2.2 4 45 1 55", "atoms_params": {}, "local_env": "P4/mmm\nB (1a) [B].[N].[N].[N].[N]\nN (1c) [Cs][N][Cs].[N].[N].[N].[N]\nCs (1d) [N][Cs].[N]\nN (2f) [B].[B].[N].[N].[N]", "cif_p1": "data_CsBN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBN3\n_chemical_formula_sum 'Cs1 B1 N3'\n_cell_volume 81.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.7 0.5 0.5 1.0\n B B0 1 0.2 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n N N3 1 0.2 0.5 0.0 1.0\n N N4 1 0.2 0.5 0.5 1.0\n", "composition": "BCsN3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.70 0.50 0.50\nB\n0.20 0.00 0.00\nN\n0.20 0.00 0.50\nN\n0.20 0.50 0.00\nN\n0.20 0.50 0.50", "composition_energy": 0.432, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10734", "zmatrix": "Zr\nGe 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 1 54 4 120", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zr]\nF (1b) F[Ge].[Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [O][Ge](F)([O])[O].[O].[F]", "cif_p1": "data_ZrGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGeO2F\n_chemical_formula_sum 'Zr1 Ge1 O2 F1'\n_cell_volume 69.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeO2Zr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6180000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10735", "zmatrix": "Cs\nIr 1 3.6\nO 2 2.1 1 52\nO 2 2.1 1 52 3 127\nO 2 2.0 3 94 4 -94", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ir]O[Ir]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) [Cs][Ir]O[Ir][Cs]", "cif_p1": "data_CsIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsIrO3\n_chemical_formula_sum 'Cs1 Ir1 O3'\n_cell_volume 69.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.52 0.5 0.5 1.0\n O O2 1 0.48 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CsIrO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCs\n0.00 0.00 0.00\nIr\n0.52 0.50 0.50\nO\n0.48 0.00 0.50\nO\n0.48 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.298, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10738", "zmatrix": "Sc\nTi 1 3.1\nN 1 2.1 2 43\nN 1 2.1 2 43 3 179\nO 1 1.9 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti]([N])([N])[N]\nSc (1b) [N][Sc]([O])([O])([N])([N])[N]\nO (1b) [Sc]O[Sc]([N])([N])([N])[N]\nN (2c) [O][Sc][N]([Sc][O])([Ti])[Ti]", "cif_p1": "data_ScTiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTiN2O\n_chemical_formula_sum 'Sc1 Ti1 N2 O1'\n_cell_volume 66.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Ti Ti0 1 0.25 0.0 0.0 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "N2OScTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nTi\n0.25 0.00 0.00\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.234, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10741", "zmatrix": "Fe\nPd 1 3.2\nN 1 1.8 2 55\nN 1 1.8 3 90 2 -45\nO 1 1.8 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pd]\nO (1b) [Fe]O[Fe]\nFe (1b) [N][Fe]([O])([O])([N])([N])[N]\nN (2c) [Fe][N][Fe]", "cif_p1": "data_FePdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePdN2O\n_chemical_formula_sum 'Fe1 Pd1 N2 O1'\n_cell_volume 50.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeN2OPd", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nFe\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10744", "zmatrix": "Re\nHg 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Hg].[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg](F)(F)([O])([O])[O]", "cif_p1": "data_ReHgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReHgO2F\n_chemical_formula_sum 'Re1 Hg1 O2 F1'\n_cell_volume 82.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgO2Re", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRe\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.621, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10764", "zmatrix": "Cs\nAs 1 4.0\nN 2 2.3 1 53\nO 2 1.8 3 94 1 134\nF 2 2.3 4 95 1 45", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) F[Cs].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Cs].[As][Cs].[As]\nN (1c) [As][N]([Cs])([Cs])[As]\nAs (1d) [N][As]([O])[N].[F].[F]\nO (1d) [O][As]", "cif_p1": "data_CsAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAsNOF\n_chemical_formula_sum 'Cs1 As1 N1 O1 F1'\n_cell_volume 91.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.02 0.0 0.0 1.0\n As As1 1 0.54 0.5 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsCsFNO", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.02 0.00 0.00\nAs\n0.54 0.50 0.50\nN\n0.51 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.533, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10766", "zmatrix": "K\nZr 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Zr]\nF (1b) F[K].[K]\nN (1c) [K][N][K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[F].[F]", "cif_p1": "data_KZrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KZrNOF\n_chemical_formula_sum 'K1 Zr1 N1 O1 F1'\n_cell_volume 83.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Zr Zr0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKNOZr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.50 0.50 0.50\nZr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28300000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10769", "zmatrix": "K\nAg 1 3.5\nS 2 2.6 1 68\nO 2 2.3 1 50 3 -110\nO 2 2.2 3 61 4 90", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Ag]S([Ag][O])([K])([K])([K])[K]\nO (1c) [Ag]O[Ag]([K])[K]\nO (1d) [Ag]O[Ag]([S])[S]\nAg (1d) [O][Ag]([S])([S])([O])([O])[O]", "cif_p1": "data_KAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAgSO2\n_chemical_formula_sum 'K1 Ag1 S1 O2'\n_cell_volume 91.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.88 0.0 0.0 1.0\n Ag Ag1 1 0.57 0.5 0.5 1.0\n S S2 1 0.3 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "AgKO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.88 0.00 0.00\nAg\n0.57 0.50 0.50\nS\n0.30 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.465, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10770", "zmatrix": "Ta\nPd 1 3.5\nN 1 2.1 2 55\nN 1 2.1 3 90 2 46\nN 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pd]\nTa (1b) [N][Ta]([N])([N])([N])([N])[N]\nN (1b) [Ta][N][Ta]\nN (2c) [Ta][N][Ta]", "cif_p1": "data_TaPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaPdN3\n_chemical_formula_sum 'Ta1 Pd1 N3'\n_cell_volume 69.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3PdTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nPd\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.336, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10772", "zmatrix": "Zn\nIn 1 3.4\nS 2 3.2 1 79\nO 2 2.3 1 45 3 -113\nO 2 2.1 3 44 4 97", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [S][Zn][S].[O].[O]\nS (1b) [Zn]S[Zn].[O][In].[O][In]\nO (1c) [O][In]O[In][O].[Zn].[Zn]\nO (1d) [In]O[In]([O])[O].[S].[S]\nIn (1d) [O][In]([O])[O].[O]", "cif_p1": "data_ZnInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnInSO2\n_chemical_formula_sum 'Zn1 In1 S1 O2'\n_cell_volume 89.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.99 0.0 0.0 1.0\n In In1 1 0.7 0.5 0.5 1.0\n S S2 1 0.19 0.0 0.5 1.0\n O O3 1 0.79 0.5 0.0 1.0\n O O4 1 0.23 0.5 0.5 1.0\n", "composition": "InO2SZn", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nZn\n0.99 0.00 0.00\nIn\n0.70 0.50 0.50\nS\n0.19 0.00 0.50\nO\n0.79 0.50 0.00\nO\n0.23 0.50 0.50", "composition_energy": 1.117, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10785", "zmatrix": "Mg\nSc 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Sc].[Sc]\nO (1c) [Sc]O[Sc]\nSc (1d) [O][Sc](F)(F)([O])([O])[O]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_MgScO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgScO2F\n_chemical_formula_sum 'Mg1 Sc1 O2 F1'\n_cell_volume 68.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.01 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgO2Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.01 0.00 0.00\nSc\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.3, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10789", "zmatrix": "La\nSc 1 3.5\nN 2 2.1 1 50\nO 2 2.1 1 48 3 138\nO 2 2.1 4 82 3 -85", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La]([O])([O])([O])([O])([O])([O])[N].[N].[N].[O].[O]\nN (1b) [Sc][N]([La])([La])[Sc]\nO (1c) O1[Sc]O[La]O[Sc]1.[La]\nSc (1d) [N][Sc]([O])([O])([O])([O])[N]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_LaScNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaScNO2\n_chemical_formula_sum 'La1 Sc1 N1 O2'\n_cell_volume 71.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.11 0.0 0.0 1.0\n Sc Sc1 1 0.55 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "LaNO2Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLa\n0.11 0.00 0.00\nSc\n0.55 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.225, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10811", "zmatrix": "Cr\nPt 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pt]\nO (1b) [Cr]O[Cr]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr]", "cif_p1": "data_CrPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrPtO3\n_chemical_formula_sum 'Cr1 Pt1 O3'\n_cell_volume 53.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrO3Pt", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10816", "zmatrix": "Nb\nSn 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 90 2 -45\nF 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Nb].[Nb]\nN (1c) [Nb][N][Nb]\nNb (1d) [N][Nb](F)(F)([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbSnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSnNOF\n_chemical_formula_sum 'Nb1 Sn1 N1 O1 F1'\n_cell_volume 74.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNbOSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8049999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10818", "zmatrix": "La\nCu 1 3.4\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nN 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([N])([N])([N])([N])([N])([N])([N])([N])([N])([N])[N]\nN (1b) [Cu][N][Cu]\nCu (1b) [N][Cu]([N])([N])([N])([N])[N]\nN (2c) [Cu][N][Cu]", "cif_p1": "data_LaCuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCuN3\n_chemical_formula_sum 'La1 Cu1 N3'\n_cell_volume 60.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CuLaN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLa\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.22900000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10828", "zmatrix": "Hf\nCu 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nN (1b) [Hf][N][Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_HfCuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCuNO2\n_chemical_formula_sum 'Hf1 Cu1 N1 O2'\n_cell_volume 71.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuHfNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.266, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10834", "zmatrix": "As\nPd 1 3.3\nO 1 1.9 2 53\nO 1 1.9 2 53 3 125\nO 1 1.9 3 93 4 -93", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nO (1b) [As]O[As]\nAs (1b) [O][As]([O])[O].[O].[O].[O]\nO (2c) [As]O[As].[Pd].[Pd]", "cif_p1": "data_AsPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPdO3\n_chemical_formula_sum 'As1 Pd1 O3'\n_cell_volume 56.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.02 0.0 0.0 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AsO3Pd", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAs\n0.51 0.50 0.50\nPd\n0.02 0.00 0.00\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.5369999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10845", "zmatrix": "Ca\nIr 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca]F.[O].[O].[O].[F]", "cif_p1": "data_CaIrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaIrO2F\n_chemical_formula_sum 'Ca1 Ir1 O2 F1'\n_cell_volume 83.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFIrO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.481, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10851", "zmatrix": "Ni\nRu 1 3.3\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Ni].[Ni]\nN (1c) [Ni][N][Ni]\nNi (1d) [N][Ni](F)(F)([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_NiRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiRuNOF\n_chemical_formula_sum 'Ni1 Ru1 N1 O1 F1'\n_cell_volume 55.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNiORu", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNi\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.25, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10852", "zmatrix": "As\nRh 1 3.1\nN 2 2.0 1 44\nO 2 2.0 1 45 3 161\nO 2 1.9 4 102 3 103", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N][As]([O])[N].[O].[O].[O].[O].[O]\nN (1b) [O][Rh][N]([Rh][O])([As])[As]\nO (1c) [O][Rh]O[Rh][O].[As].[As]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]([O])([O])([N])[N]", "cif_p1": "data_AsRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsRhNO2\n_chemical_formula_sum 'As1 Rh1 N1 O2'\n_cell_volume 62.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.13 0.0 0.0 1.0\n Rh Rh1 1 0.49 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "AsNO2Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAs\n0.13 0.00 0.00\nRh\n0.49 0.50 0.50\nN\n0.37 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.5509999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10861", "zmatrix": "Mn\nIr 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mn]\nN (1b) [Ir][N][Ir]\nIr (1b) [N][Ir]([N])([N])([N])([N])[N]\nN (2c) [Ir][N][Ir]", "cif_p1": "data_MnIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnIrN3\n_chemical_formula_sum 'Mn1 Ir1 N3'\n_cell_volume 59.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "IrMnN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.29300000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10868", "zmatrix": "In\nIr 1 3.2\nN 2 2.2 1 42\nN 2 2.2 1 42 3 179\nO 1 2.2 3 71 4 72", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [N][Ir]([N])([N])[N]\nO (1b) [In]O[In]([N])[N].[N].[N]\nIn (1b) [N][In]([O])[O].[N].[N].[N]\nN (2c) [O][In][N]([In][O])([Ir])[Ir]", "cif_p1": "data_InIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InIrN2O\n_chemical_formula_sum 'In1 Ir1 N2 O1'\n_cell_volume 70.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.52 0.5 0.5 1.0\n Ir Ir0 1 0.19 0.0 0.0 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InIrN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIn\n0.52 0.50 0.50\nIr\n0.19 0.00 0.00\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8699999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10871", "zmatrix": "Hf\nSn 1 3.2\nN 2 2.1 1 44\nN 2 2.1 1 44 3 164\nO 2 2.2 4 78 3 -78", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [N][Hf]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Sn]([N])([N])[N].[O][Sn]\nSn (1b) [N][Sn]([O])([N])[N].[N].[O]\nN (2c) [O][Sn][N]([Sn][O])([Hf])[Hf]", "cif_p1": "data_HfSnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSnN2O\n_chemical_formula_sum 'Hf1 Sn1 N2 O1'\n_cell_volume 70.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.24 0.0 0.0 1.0\n Sn Sn1 1 0.56 0.5 0.5 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "HfN2OSn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.24 0.00 0.00\nSn\n0.56 0.50 0.50\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.837, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10872", "zmatrix": "Y\nMo 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [N][Y]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nMo (1b) [N][Mo]([N])([N])([N])([N])[N]\nN (3c) [Mo][N][Mo]", "cif_p1": "data_YMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMoN3\n_chemical_formula_sum 'Y1 Mo1 N3'\n_cell_volume 63.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MoN3Y", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nY\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.335, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10875", "zmatrix": "Tl\nCo 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nO (1b) [Co]O[Co]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co]", "cif_p1": "data_TlCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCoO3\n_chemical_formula_sum 'Tl1 Co1 O3'\n_cell_volume 54.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoO3Tl", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nTl\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8740000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10876", "zmatrix": "Nb\nCo 1 3.1\nN 2 1.9 1 46\nN 2 1.9 1 46 3 151\nN 2 2.0 3 77 4 78", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Co][N][Co]\nCo (1b) [N][Co]([N])([N])([N])([N])[N]\nN (2c) [Co]1[N@@]2[Nb]3[N@]41[Nb]2[N@]3[Co]4", "cif_p1": "data_NbCoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCoN3\n_chemical_formula_sum 'Nb1 Co1 N3'\n_cell_volume 49.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.11 0.0 0.0 1.0\n Co Co1 1 0.55 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "CoN3Nb", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nNb\n0.11 0.00 0.00\nCo\n0.55 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.28, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10879", "zmatrix": "Pd\nPb 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 121\nO 2 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pd]\nPb (1b) [N][Pb]([O])([N])[N].[N].[O]\nO (1b) [Pb]O[Pb]\nN (2c) [Pb][N][Pb]", "cif_p1": "data_PdPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdPbN2O\n_chemical_formula_sum 'Pd1 Pb1 N2 O1'\n_cell_volume 83.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OPbPd", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nPd\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.909, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10881", "zmatrix": "Pt\nAu 1 3.3\nN 1 2.1 2 44\nO 1 2.2 3 76 2 -67\nF 1 2.1 2 56 3 -140", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N][Au][N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Pt]F.[O][Pt].[Au].[Au]\nN (1c) [O][Pt][N]([Pt][O])([Au])[Au]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [N][Pt](O[Pt](F)F)[N]", "cif_p1": "data_PtAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtAuNOF\n_chemical_formula_sum 'Pt1 Au1 N1 O1 F1'\n_cell_volume 72.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt1 1 0.56 0.5 0.5 1.0\n Au Au0 1 0.22 0.0 0.0 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n F F2 1 0.64 0.0 0.5 1.0\n", "composition": "AuFNOPt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nPt\n0.56 0.50 0.50\nAu\n0.22 0.00 0.00\nN\n0.44 0.50 0.00\nO\n0.04 0.50 0.50\nF\n0.64 0.00 0.50", "composition_energy": 0.298, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10890", "zmatrix": "Mo\nAu 1 3.6\nO 1 2.1 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Mo].[Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [O][Mo](F)(F)([O])([O])[O]", "cif_p1": "data_MoAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoAuO2F\n_chemical_formula_sum 'Mo1 Au1 O2 F1'\n_cell_volume 69.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFMoO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMo\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.265, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10917", "zmatrix": "Ca\nW 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N][Ca][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[W].[W]\nN (1c) [W][N][W]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_CaWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaWNOF\n_chemical_formula_sum 'Ca1 W1 N1 O1 F1'\n_cell_volume 69.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFNOW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.484, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10919", "zmatrix": "La\nBe 1 3.3\nO 2 1.9 1 54\nO 2 1.9 1 54 3 121\nO 2 1.8 3 91 4 -91", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nO (1b) [Be]O[Be]\nBe (1b) [O][Be][O].[O].[O].[O].[O]\nO (2c) [Be]O[Be]", "cif_p1": "data_LaBeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBeO3\n_chemical_formula_sum 'La1 Be1 O3'\n_cell_volume 52.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "BeLaO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLa\n0.00 0.00 0.00\nBe\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.28200000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10923", "zmatrix": "Cs\nPb 1 4.2\nN 1 2.4 2 54\nO 1 2.4 3 90 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[Cs].[Cs]\nN (1c) [Cs][N][Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[F].[F]", "cif_p1": "data_CsPbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsPbNOF\n_chemical_formula_sum 'Cs1 Pb1 N1 O1 F1'\n_cell_volume 115.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFNOPb", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCs\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8870000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10931", "zmatrix": "Na\nMn 1 3.4\nO 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mn]\nO (1b) [Na]O[Na]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Na]O[Na]", "cif_p1": "data_NaMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMnO3\n_chemical_formula_sum 'Na1 Mn1 O3'\n_cell_volume 59.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "MnNaO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.51 0.50 0.50\nMn\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.22299999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10937", "zmatrix": "Ba\nCu 1 4.5\nN 1 2.6 2 54\nO 1 2.6 3 89 2 -45\nF 1 2.6 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Ba].[Ba]\nN (1c) [Ba][N][Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba]F.[N].[N].[O].[F]", "cif_p1": "data_BaCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.18\n_cell_length_b 5.18\n_cell_length_c 5.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCuNOF\n_chemical_formula_sum 'Ba1 Cu1 N1 O1 F1'\n_cell_volume 139.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaCuFNO", "crystal_llm_rep": "5.2 5.2 5.2\n90 90 90\nBa\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.548, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10939", "zmatrix": "Ir\nOs 1 3.1\nN 1 2.0 2 43\nN 1 2.0 2 43 3 169\nN 1 2.1 3 73 4 74", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Ir][N][Ir]([N])([N])([N])[N]\nIr (1b) [N][Ir]([N])([N])([N])([N])[N]\nN (2c) [N][Ir][N]([Ir][N])([Os])[Os]", "cif_p1": "data_IrOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrOsN3\n_chemical_formula_sum 'Ir1 Os1 N3'\n_cell_volume 60.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.54 0.5 0.5 1.0\n Os Os0 1 0.17 0.0 0.0 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "IrN3Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIr\n0.54 0.50 0.50\nOs\n0.17 0.00 0.00\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.317, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10940", "zmatrix": "La\nSi 1 4.0\nN 1 2.3 2 55\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Si]\nN (1b) [La][N][La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LaSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSiNO2\n_chemical_formula_sum 'La1 Si1 N1 O2'\n_cell_volume 94.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaNO2Si", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLa\n0.50 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.34137864077669905, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10947", "zmatrix": "Ti\nHg 1 3.6\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ti]\nN (1b) [Hg][N][Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg]([O])([O])([O])([O])[N]", "cif_p1": "data_TiHgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiHgNO2\n_chemical_formula_sum 'Ti1 Hg1 N1 O2'\n_cell_volume 70.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgNO2Ti", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.591, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10951", "zmatrix": "K\nOs 1 3.9\nS 2 2.2 1 55\nO 2 2.2 1 55 3 120\nO 3 2.2 4 45 1 55", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O][Os]([S])([S])[O]\nS (1b) [Os]S[Os].[O].[O]\nO (1c) [Os]O[Os].[O].[O]\nO (1d) [K]O[K].[O].[O].[S].[S]\nK (1d) [O][K].[O]", "cif_p1": "data_KOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KOsSO2\n_chemical_formula_sum 'K1 Os1 S1 O2'\n_cell_volume 91.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.69 0.5 0.5 1.0\n Os Os0 1 0.19 0.0 0.0 1.0\n S S2 1 0.19 0.0 0.5 1.0\n O O3 1 0.19 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "KO2OsS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.69 0.50 0.50\nOs\n0.19 0.00 0.00\nS\n0.19 0.00 0.50\nO\n0.19 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.466, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10953", "zmatrix": "Be\nPt 1 3.0\nN 1 2.1 2 45\nO 2 1.9 3 103 1 94\nF 1 2.1 2 45 3 -168", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [N][Be][N].[F].[F]\nF (1b) [O][Pt]F.[O][Pt].[Be].[Be]\nN (1c) [O][Pt][N]([Pt][O])([Be])[Be]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt](F)(F)([N])[N]", "cif_p1": "data_BePtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePtNOF\n_chemical_formula_sum 'Be1 Pt1 N1 O1 F1'\n_cell_volume 68.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.35 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.38 0.0 0.5 1.0\n", "composition": "BeFNOPt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBe\n0.35 0.00 0.00\nPt\n0.50 0.50 0.50\nN\n0.38 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.38 0.00 0.50", "composition_energy": 0.34400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10958", "zmatrix": "Al\nAg 1 3.1\nS 1 2.4 2 59\nO 1 2.2 2 44 3 137\nO 3 2.2 2 50 4 -83", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O][Al]([S])([S])[O]\nS (1b) [O][Ag]S([Ag][O])([Al])[Al]\nO (1c) [Al]O[Al].[O][Ag].[O][Ag]\nO (1d) [Ag]O[Ag]([S])([S])([O])[O]\nAg (1d) [O][Ag]([S])([S])([O])([O])[O]", "cif_p1": "data_AlAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAgSO2\n_chemical_formula_sum 'Al1 Ag1 S1 O2'\n_cell_volume 79.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.36 0.0 0.0 1.0\n Ag Ag1 1 0.52 0.5 0.5 1.0\n S S2 1 0.1 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AgAlO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nAl\n0.36 0.00 0.00\nAg\n0.52 0.50 0.50\nS\n0.10 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.935, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-10963", "zmatrix": "In\nHg 1 3.8\nN 2 2.2 1 55\nN 2 2.2 3 90 1 -45\nN 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[In]\nHg (1b) [N][Hg]([N])([N])([N])([N])[N]\nN (3c) [Hg][N][Hg]", "cif_p1": "data_InHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InHgN3\n_chemical_formula_sum 'In1 Hg1 N3'\n_cell_volume 86.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgInN3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nIn\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.1909999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10981", "zmatrix": "Ba\nRh 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Rh].[Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [O][Rh](F)(F)([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_BaRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaRhO2F\n_chemical_formula_sum 'Ba1 Rh1 O2 F1'\n_cell_volume 76.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFO2Rh", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nRh\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.587, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10986", "zmatrix": "Bi\nPb 1 3.9\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) F[Pb].[Pb]\nN (1c) [Pb][N][Pb]\nPb (1d) [N][Pb](F)([O])[N].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_BiPbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiPbNOF\n_chemical_formula_sum 'Bi1 Pb1 N1 O1 F1'\n_cell_volume 88.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFNOPb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBi\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.36, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10990", "zmatrix": "Ta\nOs 1 3.6\nN 1 2.1 2 55\nO 1 2.1 3 89 2 -135\nF 1 2.1 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Ta].[Ta]\nN (1c) [Ta][N][Ta]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaOsNOF\n_chemical_formula_sum 'Ta1 Os1 N1 O1 F1'\n_cell_volume 70.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Os Os0 1 1.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOOsTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nOs\n1.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.297, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-10997", "zmatrix": "Cd\nSb 1 3.8\nO 2 2.2 1 54\nO 2 2.2 1 54 3 119\nF 2 2.2 1 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Sb].[Sb]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb](F)[O].[O].[O].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_CdSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSbO2F\n_chemical_formula_sum 'Cd1 Sb1 O2 F1'\n_cell_volume 80.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFO2Sb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.00 0.00 0.00\nSb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8470000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11001", "zmatrix": "Ga\nPt 1 3.4\nN 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pt]\nN (1c) [Ga][N][Ga]\nGa (1d) [O][Ga]([O])[O].[N].[N].[O]\nO (2e) [Ga]O[Ga]", "cif_p1": "data_GaPtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPtNO2\n_chemical_formula_sum 'Ga1 Pt1 N1 O2'\n_cell_volume 59.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaNO2Pt", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6840000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11004", "zmatrix": "Cr\nIr 1 3.2\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nO 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ir]\nO (1b) [Cr]O[Cr]\nCr (1b) [N][Cr]([O])([O])([N])([N])[N]\nN (2c) [Cr][N][Cr]", "cif_p1": "data_CrIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrIrN2O\n_chemical_formula_sum 'Cr1 Ir1 N2 O1'\n_cell_volume 51.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.5 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrIrN2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCr\n0.50 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28600000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11026", "zmatrix": "Sb\nW 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[W]\nF (1b) F[Sb].[Sb]\nN (1c) [Sb][N][Sb]\nSb (1d) [N][Sb]([O])[N].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_SbWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbWNOF\n_chemical_formula_sum 'Sb1 W1 N1 O1 F1'\n_cell_volume 76.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.51 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSbW", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSb\n0.51 0.50 0.50\nW\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6950000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11034", "zmatrix": "Li\nZn 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Zn].[Zn]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn](F)(F)([O])([O])[N]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_LiZnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnNOF\n_chemical_formula_sum 'Li1 Zn1 N1 O1 F1'\n_cell_volume 67.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNOZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLi\n0.00 0.00 0.00\nZn\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.328, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11035", "zmatrix": "Sc\nIr 1 3.1\nN 2 2.0 1 48\nO 2 2.0 1 45 3 152\nO 2 2.0 3 94 4 -101", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N][Sc]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [Sc][N]([Ir])([Ir])[Sc]\nO (1c) [O][Ir]O[Ir][O].[Sc].[Sc]\nO (1d) [Ir]O[Ir]([O])[O]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_ScIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScIrNO2\n_chemical_formula_sum 'Sc1 Ir1 N1 O2'\n_cell_volume 62.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.12 0.0 0.0 1.0\n Ir Ir1 1 0.45 0.5 0.5 1.0\n N N2 1 0.41 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "IrNO2Sc", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.12 0.00 0.00\nIr\n0.45 0.50 0.50\nN\n0.41 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.281, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11039", "zmatrix": "Sc\nSc 1 3.2\nN 2 2.1 1 44\nN 2 2.1 1 44 3 169\nN 2 2.1 4 76 3 -76", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([N])([N])[N].[N].[N].[N].[N]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]([N])([N])([N])[N]\nN (2c) [N][Sc][N]([Sc][N])([Sc])[Sc]", "cif_p1": "data_Sc2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2N3\n_chemical_formula_sum 'Sc2 N3'\n_cell_volume 70.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.2 0.0 0.0 1.0\n Sc Sc1 1 0.52 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "N3Sc2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.20 0.00 0.00\nSc\n0.52 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.24500000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11040", "zmatrix": "Nb\nFe 1 3.0\nN 2 1.9 1 48\nO 2 1.9 1 48 3 143\nO 2 1.8 3 95 4 -95", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb]([O])([O])([O])([O])[N].[O].[O]\nN (1b) O1[Fe][N]2([Nb]1)[Fe]O[Nb]2\nO (1c) O1[Fe]O[Nb]O[Fe]1.[Nb]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]", "cif_p1": "data_NbFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbFeNO2\n_chemical_formula_sum 'Nb1 Fe1 N1 O2'\n_cell_volume 53.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.13 0.0 0.0 1.0\n Fe Fe1 1 0.49 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "FeNNbO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNb\n0.13 0.00 0.00\nFe\n0.49 0.50 0.50\nN\n0.44 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.261, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11049", "zmatrix": "Co\nAg 1 3.1\nN 1 2.0 2 53\nO 2 2.0 1 44 3 159\nO 2 2.0 3 53 4 -80", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N][Co]([O])([O])[N]\nN (1b) [O][Ag][N]([Ag][O])([Co])[Co]\nO (1c) [O][Ag]O[Ag][O].[Co].[Co]\nO (1d) [Ag]O[Ag]([O])([O])([N])[N]\nAg (1d) [N][Ag]([O])([O])([O])([O])[N]", "cif_p1": "data_CoAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAgNO2\n_chemical_formula_sum 'Co1 Ag1 N1 O2'\n_cell_volume 63.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.49 0.0 0.0 1.0\n Ag Ag1 1 0.17 0.5 0.5 1.0\n N N2 1 0.54 0.0 0.5 1.0\n O O3 1 0.28 0.5 0.0 1.0\n O O4 1 0.68 0.5 0.5 1.0\n", "composition": "AgCoNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCo\n0.49 0.00 0.00\nAg\n0.17 0.50 0.50\nN\n0.54 0.00 0.50\nO\n0.28 0.50 0.00\nO\n0.68 0.50 0.50", "composition_energy": 0.239, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11051", "zmatrix": "Al\nHg 1 3.1\nN 1 2.1 2 45\nN 1 2.1 2 45 3 162\nO 2 2.1 3 70 4 71", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nO (1b) [Hg]O[Hg]([N])([N])([N])[N]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [O][Hg][N]([Hg][O])([Al])[Al]", "cif_p1": "data_AlHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlHgN2O\n_chemical_formula_sum 'Al1 Hg1 N2 O1'\n_cell_volume 71.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.28 0.0 0.0 1.0\n Hg Hg1 1 0.52 0.5 0.5 1.0\n N N2 1 0.34 0.0 0.5 1.0\n N N3 1 0.34 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlHgN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAl\n0.28 0.00 0.00\nHg\n0.52 0.50 0.50\nN\n0.34 0.00 0.50\nN\n0.34 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.088, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11057", "zmatrix": "Sr\nCu 1 3.4\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Cu]O[Cu]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) [Cu][N][Cu]", "cif_p1": "data_SrCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuN2O\n_chemical_formula_sum 'Sr1 Cu1 N2 O1'\n_cell_volume 62.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuN2OSr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.438, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11061", "zmatrix": "Co\nAu 1 3.1\nN 1 2.0 2 44\nN 1 2.0 2 44 3 163\nN 1 2.2 4 77 3 -77", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N][Au]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Co][N][Co]\nCo (1b) [N][Co]([N])([N])([N])([N])[N]\nN (2c) [N][Co][N]([Co][N])([Au])[Au]", "cif_p1": "data_CoAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoAuN3\n_chemical_formula_sum 'Co1 Au1 N3'\n_cell_volume 57.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.61 0.5 0.5 1.0\n Au Au0 1 0.25 0.0 0.0 1.0\n N N2 1 0.49 0.0 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n N N4 1 0.05 0.5 0.5 1.0\n", "composition": "AuCoN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.61 0.50 0.50\nAu\n0.25 0.00 0.00\nN\n0.49 0.00 0.50\nN\n0.49 0.50 0.00\nN\n0.05 0.50 0.50", "composition_energy": 0.26, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11063", "zmatrix": "Hf\nTl 1 3.3\nN 2 2.2 1 43\nN 2 2.2 1 43 3 174\nO 2 2.2 4 75 3 -75", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [N][Hf]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Tl]([N])[N].[O][Tl].[N]\nTl (1b) [N][Tl]([O])[N].[N].[N].[O]\nN (2c) [O][Tl][N]([Tl][O])([Hf])[Hf]", "cif_p1": "data_HfTlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTlN2O\n_chemical_formula_sum 'Hf1 Tl1 N2 O1'\n_cell_volume 77.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.21 0.0 0.0 1.0\n Tl Tl1 1 0.53 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "HfN2OTl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.21 0.00 0.00\nTl\n0.53 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.95, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11082", "zmatrix": "Pb\nPb 1 3.7\nN 2 2.4 1 42\nN 2 2.4 1 42 3 173\nN 2 2.3 4 70 3 -71", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N][Pb]([N])([N])[N].[N].[N].[N].[N]\nPb (1b) [N][Pb]([N])([N])[N].[N].[N]\nN (1b) [Pb][N][Pb]([N])([N])[N].[N]\nN (2c) [N][Pb][N]([Pb][N])([Pb])[Pb]", "cif_p1": "data_Pb2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pb2N3\n_chemical_formula_sum 'Pb2 N3'\n_cell_volume 88.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.14 0.0 0.0 1.0\n Pb Pb1 1 0.56 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.05 0.5 0.5 1.0\n", "composition": "N3Pb2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nPb\n0.14 0.00 0.00\nPb\n0.56 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.05 0.50 0.50", "composition_energy": 1.533, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11084", "zmatrix": "Ti\nRe 1 3.1\nN 1 2.1 2 43\nO 1 1.9 3 104 2 110\nF 1 2.0 4 79 2 45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N][Re][N].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Ti]1[Re][Ti]([Re]1)([O])F\nN (1c) [O][Ti][N]([Ti][O])([Re])[Re]\nTi (1d) [N][Ti](F)(F)([O])([O])[N]\nO (1d) [N][Ti](O[Ti](F)F)[N]", "cif_p1": "data_TiReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiReNOF\n_chemical_formula_sum 'Ti1 Re1 N1 O1 F1'\n_cell_volume 64.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.48 0.5 0.5 1.0\n Re Re0 1 0.17 0.0 0.0 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.58 0.0 0.5 1.0\n", "composition": "FNOReTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.48 0.50 0.50\nRe\n0.17 0.00 0.00\nN\n0.35 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.58 0.00 0.50", "composition_energy": 0.262, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11085", "zmatrix": "Tl\nSi 1 3.6\nS 2 2.3 1 45\nO 2 2.4 1 42 3 167\nO 1 2.5 3 63 4 72", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [S][Si][S].[O].[O]\nS (1b) [O][Tl]S([Tl][O])([Si])[Si]\nO (1c) [O][Tl]O[Tl][O].[Si].[Si]\nTl (1d) [O][Tl]([O])[O].[O].[S].[S]\nO (1d) [Tl]O[Tl]([O])[O].[S].[S]", "cif_p1": "data_TlSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlSiSO2\n_chemical_formula_sum 'Tl1 Si1 S1 O2'\n_cell_volume 97.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.56 0.5 0.5 1.0\n Si Si0 1 0.21 0.0 0.0 1.0\n S S2 1 0.3 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2SSiTl", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nTl\n0.56 0.50 0.50\nSi\n0.21 0.00 0.00\nS\n0.30 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.2093786407766993, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11088", "zmatrix": "Sc\nGa 1 3.2\nN 2 2.1 1 44\nN 2 2.1 1 44 3 165\nN 2 1.9 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Ga][N][Ga]([N])[N].[N].[N]\nGa (1b) [N][Ga]([N])[N].[N].[N].[N]\nN (2c) [N][Ga][N]([Ga][N])([Sc])[Sc]", "cif_p1": "data_ScGaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGaN3\n_chemical_formula_sum 'Sc1 Ga1 N3'\n_cell_volume 63.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.15 0.0 0.0 1.0\n Ga Ga1 1 0.51 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "GaN3Sc", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.15 0.00 0.00\nGa\n0.51 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.641, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11089", "zmatrix": "Cu\nOs 1 3.0\nN 1 1.9 2 45\nN 1 1.9 2 45 3 157\nO 1 1.8 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Cu]O[Cu]([N])([N])([N])[N]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) [O][Cu][N]([Cu][O])([Os])[Os]", "cif_p1": "data_CuOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuOsN2O\n_chemical_formula_sum 'Cu1 Os1 N2 O1'\n_cell_volume 54.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.48 0.5 0.5 1.0\n Os Os0 1 0.14 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "CuN2OOs", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCu\n0.48 0.50 0.50\nOs\n0.14 0.00 0.00\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.24, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11093", "zmatrix": "In\nSn 1 3.7\nO 1 2.1 2 55\nO 1 2.1 2 55 3 120\nO 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [O][In]([O])[O].[O].[O].[O]\nSn (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Sn]\nO (3d) [In]O[In]", "cif_p1": "data_InSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InSnO3\n_chemical_formula_sum 'In1 Sn1 O3'\n_cell_volume 75.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InO3Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.346, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11098", "zmatrix": "K\nMg 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mg]\nO (1b) [K]O[K]\nK (1b) [O][K].[N].[N].[N].[N].[O]\nN (2c) [K][N][K]", "cif_p1": "data_KMgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMgN2O\n_chemical_formula_sum 'K1 Mg1 N2 O1'\n_cell_volume 85.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KMgN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.34400000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11100", "zmatrix": "Ba\nPd 1 3.9\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nO (1b) [Ba]O[Ba]\nBa (1b) [O][Ba][O].[O].[O].[O].[O]\nO (2c) [Ba]O[Ba]", "cif_p1": "data_BaPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPdO3\n_chemical_formula_sum 'Ba1 Pd1 O3'\n_cell_volume 93.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.01 0.0 0.0 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BaO3Pd", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.51 0.50 0.50\nPd\n0.01 0.00 0.00\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.5920000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11102", "zmatrix": "Hf\nRh 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_HfRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRhNOF\n_chemical_formula_sum 'Hf1 Rh1 N1 O1 F1'\n_cell_volume 64.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfNORh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHf\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.304, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11104", "zmatrix": "Ca\nMo 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[Mo].[Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [O][Mo](F)(F)([O])([O])[O]", "cif_p1": "data_CaMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMoO2F\n_chemical_formula_sum 'Ca1 Mo1 O2 F1'\n_cell_volume 70.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFMoO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.46399999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11108", "zmatrix": "Re\nPb 1 3.5\nN 1 2.0 2 55\nN 1 2.0 3 90 2 -45\nO 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pb]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([N])([N])[N]\nN (2e) [Re][N][Re]", "cif_p1": "data_RePbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RePbN2O\n_chemical_formula_sum 'Re1 Pb1 N2 O1'\n_cell_volume 63.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OPbRe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.927, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11113", "zmatrix": "K\nZr 1 3.9\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zr]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KZrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KZrO2F\n_chemical_formula_sum 'K1 Zr1 O2 F1'\n_cell_volume 88.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Zr Zr0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2Zr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.51 0.50 0.50\nZr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.274, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11114", "zmatrix": "Ga\nGe 1 3.0\nN 1 2.1 2 44\nN 1 2.1 2 44 3 178\nO 1 1.9 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N][Ge]([N])([N])[N]\nO (1b) [N][Ga]([N])[N].[O][Ga].[N]\nGa (1b) [N][Ga]([O])[N].[N].[N].[O]\nN (2c) [O][Ga][N]([Ga][O])([Ge])[Ge]", "cif_p1": "data_GaGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaGeN2O\n_chemical_formula_sum 'Ga1 Ge1 N2 O1'\n_cell_volume 63.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.49 0.5 0.5 1.0\n Ge Ge0 1 0.25 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "GaGeN2O", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.49 0.50 0.50\nGe\n0.25 0.00 0.00\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.992, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11122", "zmatrix": "Ga\nNi 1 2.9\nN 2 2.0 1 43\nO 2 1.9 1 46 3 165\nO 2 2.0 3 74 4 83", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N][Ga]([O])[N].[O].[O].[O].[O].[O]\nN (1b) [O][Ni][N]([Ni][O])([Ga])[Ga]\nO (1c) [O][Ni]O[Ni][O].[Ga].[Ga]\nNi (1d) [N][Ni]([O])([O])([O])([O])[N]\nO (1d) [Ni]O[Ni]([N])[N]", "cif_p1": "data_GaNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaNiNO2\n_chemical_formula_sum 'Ga1 Ni1 N1 O2'\n_cell_volume 54.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.26 0.0 0.0 1.0\n Ni Ni1 1 0.58 0.5 0.5 1.0\n N N2 1 0.43 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "GaNNiO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGa\n0.26 0.00 0.00\nNi\n0.58 0.50 0.50\nN\n0.43 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.619, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11125", "zmatrix": "Pd\nPd 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[Pd].[Pd]\nN (1c) [Pd][N][Pd]\nPd (1d) [N][Pd](F)(F)([O])([O])[N]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_Pd2NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd2NOF\n_chemical_formula_sum 'Pd2 N1 O1 F1'\n_cell_volume 67.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPd2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nPd\n0.00 0.00 0.00\nPd\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11130", "zmatrix": "Hf\nZn 1 3.6\nS 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [S][Hf]([S])([S])[S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Zn]S[Zn]\nO (1c) [Zn]O[Zn]\nZn (1d) [O][Zn]([S])([S])([O])([O])[O]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_HfZnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfZnSO2\n_chemical_formula_sum 'Hf1 Zn1 S1 O2'\n_cell_volume 70.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfO2SZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.00 0.00 0.00\nZn\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5900000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11133", "zmatrix": "Sb\nIr 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nO 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ir]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nO (1b) [Sb]O[Sb]\nN (2c) [Sb][N][Sb]", "cif_p1": "data_SbIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbIrN2O\n_chemical_formula_sum 'Sb1 Ir1 N2 O1'\n_cell_volume 62.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.5 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrN2OSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.50 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.72, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11134", "zmatrix": "Li\nCa 1 3.3\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nO 1 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiCaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCaN2O\n_chemical_formula_sum 'Li1 Ca1 N2 O1'\n_cell_volume 54.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Ca Ca0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CaLiN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.51 0.50 0.50\nCa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.461, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11144", "zmatrix": "Sc\nPb 1 3.6\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[Sc].[Sc]\nO (1c) [Sc]O[Sc]\nSc (1d) [O][Sc](F)(F)([O])([O])[O]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScPbO2F\n_chemical_formula_sum 'Sc1 Pb1 O2 F1'\n_cell_volume 74.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PbSc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8520000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11148", "zmatrix": "Ti\nIr 1 3.0\nN 2 2.0 1 45\nO 2 2.0 1 44 3 172\nO 2 1.9 3 98 4 -102", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([O])([O])[N]\nN (1b) [O][Ir][N]([Ir][O])([Ti])[Ti]\nO (1c) [O][Ir]O[Ir][O].[Ti].[Ti]\nO (1d) [Ir]O[Ir]([O])([O])([N])[N]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_TiIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiIrNO2\n_chemical_formula_sum 'Ti1 Ir1 N1 O2'\n_cell_volume 62.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.23 0.0 0.0 1.0\n Ir Ir1 1 0.46 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "IrNO2Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.23 0.00 0.00\nIr\n0.46 0.50 0.50\nN\n0.39 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.279, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11151", "zmatrix": "Rb\nSr 1 3.8\nO 1 2.2 2 55\nO 1 2.2 2 55 3 120\nO 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nRb (1a) [O][Rb].[O].[O].[O].[O].[O]\nSr (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Sr]\nO (3d) [Rb]O[Rb]", "cif_p1": "data_RbSrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSrO3\n_chemical_formula_sum 'Rb1 Sr1 O3'\n_cell_volume 85.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Sr Sr0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RbSr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.50 0.50 0.50\nSr\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.45499999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11156", "zmatrix": "Zn\nSb 1 3.3\nS 1 2.4 2 51\nO 2 2.3 1 45 3 -153\nO 2 1.9 4 96 3 118", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O][Zn]([S])([S])[O]\nS (1b) [Zn]S([Sb])([Sb])[Zn].[O].[O]\nO (1c) [O][Sb]O[Sb][O].[Zn].[Zn]\nSb (1d) [O][Sb]([O])[O].[O].[S].[S]\nO (1d) [S][Sb][S].[O][Sb]", "cif_p1": "data_ZnSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSbSO2\n_chemical_formula_sum 'Zn1 Sb1 S1 O2'\n_cell_volume 96.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.38 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n S S2 1 0.25 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "O2SSbZn", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nZn\n0.38 0.00 0.00\nSb\n0.51 0.50 0.50\nS\n0.25 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.9670000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11164", "zmatrix": "Mg\nHg 1 3.6\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mg]\nHg (1b) [N][Hg]([N])([N])([N])([N])[N]\nN (3c) [Hg][N][Hg]", "cif_p1": "data_MgHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgHgN3\n_chemical_formula_sum 'Mg1 Hg1 N3'\n_cell_volume 74.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgMgN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMg\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7029999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11168", "zmatrix": "Li\nSi 1 3.1\nN 2 1.9 1 52\nN 2 1.9 1 52 3 128\nO 1 1.9 3 50 4 57", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N][Si]([N])([N])[N]\nO (1b) [Li]O[Li].[N].[N].[N].[N]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Si][N][Si].[Li][O].[Li][O]", "cif_p1": "data_LiSiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSiN2O\n_chemical_formula_sum 'Li1 Si1 N2 O1'\n_cell_volume 51.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.64 0.5 0.5 1.0\n Si Si0 1 0.2 0.0 0.0 1.0\n N N2 1 0.22 0.0 0.5 1.0\n N N3 1 0.22 0.5 0.0 1.0\n O O4 1 0.14 0.5 0.5 1.0\n", "composition": "LiN2OSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.64 0.50 0.50\nSi\n0.20 0.00 0.00\nN\n0.22 0.00 0.50\nN\n0.22 0.50 0.00\nO\n0.14 0.50 0.50", "composition_energy": 0.35837864077669906, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11169", "zmatrix": "Ti\nRe 1 2.9\nN 2 2.0 1 48\nO 2 2.2 3 89 1 -114\nF 4 2.2 2 66 1 45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti][N].[F].[F].[F].[F]\nF (1b) [O][Re]1[Ti][Re]([Ti]1)([O])F.[Ti].[Ti]\nN (1c) [Ti][N]([Re])([Re])[Ti]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re](F)F", "cif_p1": "data_TiReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiReNOF\n_chemical_formula_sum 'Ti1 Re1 N1 O1 F1'\n_cell_volume 62.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.83 0.0 0.0 1.0\n Re Re1 1 0.61 0.5 0.5 1.0\n N N3 1 0.61 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n F F2 1 0.29 0.0 0.5 1.0\n", "composition": "FNOReTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.83 0.00 0.00\nRe\n0.61 0.50 0.50\nN\n0.61 0.50 0.00\nO\n0.07 0.50 0.50\nF\n0.29 0.00 0.50", "composition_energy": 0.262, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11180", "zmatrix": "Sc\nNb 1 3.1\nS 1 2.5 2 52\nO 2 2.2 1 45 3 143\nO 1 2.4 3 62 4 91", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O][Nb]([S])([S])[O]\nS (1b) [O][Sc@]12[Nb]3[S@@]42[Nb]1[Sc@@]34[O]\nO (1c) [Nb]O[Nb].O=[Sc].O=[Sc]\nSc (1d) [O][Sc]([S])([S])([O])([O])[O]\nO (1d) [Sc]O[Sc]([S])[S]", "cif_p1": "data_ScNbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNbSO2\n_chemical_formula_sum 'Sc1 Nb1 S1 O2'\n_cell_volume 84.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.63 0.5 0.5 1.0\n Nb Nb0 1 0.64 0.0 0.0 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "NbO2SSc", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSc\n0.63 0.50 0.50\nNb\n0.64 0.00 0.00\nS\n0.37 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.47200000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11182", "zmatrix": "Cr\nRh 1 3.4\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Rh]\nF (1b) F[Cr].[Cr]\nN (1c) [Cr][N][Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr](F)(F)([O])([O])[N]", "cif_p1": "data_CrRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrRhNOF\n_chemical_formula_sum 'Cr1 Rh1 N1 O1 F1'\n_cell_volume 57.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNORh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.247, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11195", "zmatrix": "Ta\nTi 1 3.0\nN 1 2.1 2 44\nN 1 2.1 2 44 3 180\nO 1 1.9 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti]([N])([N])[N]\nTa (1b) [N][Ta]([O])([O])([N])([N])[N]\nO (1b) [Ta]O[Ta]\nN (2c) [O][Ta][N]([Ta][O])([Ti])[Ti]", "cif_p1": "data_TaTiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaTiN2O\n_chemical_formula_sum 'Ta1 Ti1 N2 O1'\n_cell_volume 68.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.49 0.5 0.5 1.0\n Ti Ti0 1 0.29 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "N2OTaTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.49 0.50 0.50\nTi\n0.29 0.00 0.00\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.29600000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11198", "zmatrix": "Na\nMg 1 3.4\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Na]\nO (1b) [Mg]O[Mg]\nMg (1b) [O][Mg][O].[O].[O].[O].[O]\nO (2c) [Mg]O[Mg]", "cif_p1": "data_NaMgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMgO3\n_chemical_formula_sum 'Na1 Mg1 O3'\n_cell_volume 60.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgNaO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.321, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11201", "zmatrix": "Sr\nGa 1 4.0\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nN 1 2.3 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ga]\nSr (1b) [N][Sr][N].[N].[N].[N].[N]\nN (1b) [Sr][N][Sr]\nN (2c) [Sr][N][Sr]", "cif_p1": "data_SrGaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGaN3\n_chemical_formula_sum 'Sr1 Ga1 N3'\n_cell_volume 94.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "GaN3Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.50 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.8569999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11202", "zmatrix": "Cs\nSr 1 4.2\nO 1 2.4 2 54\nO 1 2.5 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sr]\nF (1b) F[Cs].[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[F].[F]", "cif_p1": "data_CsSrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSrO2F\n_chemical_formula_sum 'Cs1 Sr1 O2 F1'\n_cell_volume 115.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Sr Sr0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFO2Sr", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCs\n0.51 0.50 0.50\nSr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.44999999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11204", "zmatrix": "Zn\nCr 1 3.3\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cr]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn]([O])([O])([O])([O])[N]\nO (2e) [Zn]O[Zn]", "cif_p1": "data_ZnCrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCrNO2\n_chemical_formula_sum 'Zn1 Cr1 N1 O2'\n_cell_volume 56.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrNO2Zn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.328, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11227", "zmatrix": "Hf\nIr 1 3.0\nN 2 2.1 1 46\nO 1 2.1 2 44 3 169\nO 1 2.2 3 72 4 -81", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N][Ir]([O])([O])[N]\nN (1b) [O][Hf][N]([Hf][O])([Ir])[Ir]\nO (1c) [O][Hf]O[Hf][O].[Ir].[Ir]\nO (1d) [Hf]O[Hf]([N])[N]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_HfIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfIrNO2\n_chemical_formula_sum 'Hf1 Ir1 N1 O2'\n_cell_volume 70.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.3 0.5 0.5 1.0\n Ir Ir0 1 0.48 0.0 0.0 1.0\n N N2 1 0.46 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.83 0.5 0.5 1.0\n", "composition": "HfIrNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.30 0.50 0.50\nIr\n0.48 0.00 0.00\nN\n0.46 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.83 0.50 0.50", "composition_energy": 0.334, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11238", "zmatrix": "Na\nSb 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Na].[Na]\nO (1c) [Na]O[Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[O].[O].[O].[F].[F]", "cif_p1": "data_NaSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSbO2F\n_chemical_formula_sum 'Na1 Sb1 O2 F1'\n_cell_volume 70.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNaO2Sb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.649, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11239", "zmatrix": "In\nW 1 3.7\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[W]\nF (1b) F[In].[In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [O][In]([O])[O].[O].[F].[F]", "cif_p1": "data_InWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InWO2F\n_chemical_formula_sum 'In1 W1 O2 F1'\n_cell_volume 76.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInO2W", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.50 0.50 0.50\nW\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8360000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11243", "zmatrix": "Ca\nW 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[W].[W]\nO (1c) [W]O[W]\nW (1d) [O][W](F)(F)([O])([O])[O]\nO (1d) [W]O[W]", "cif_p1": "data_CaWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaWO2F\n_chemical_formula_sum 'Ca1 W1 O2 F1'\n_cell_volume 71.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFO2W", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.475, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11245", "zmatrix": "Y\nOs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [N][Y]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nOs (1b) [N][Os]([N])([N])([N])([N])[N]\nN (3c) [Os][N][Os]", "cif_p1": "data_YOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YOsN3\n_chemical_formula_sum 'Y1 Os1 N3'\n_cell_volume 60.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3OsY", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nY\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.316, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11268", "zmatrix": "Fe\nBi 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) F[Fe].[Fe]\nN (1c) [Fe][N][Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe](F)(F)([O])([O])[N]", "cif_p1": "data_FeBiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeBiNOF\n_chemical_formula_sum 'Fe1 Bi1 N1 O1 F1'\n_cell_volume 64.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFFeNO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7100000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11274", "zmatrix": "Cs\nAl 1 3.7\nN 2 2.2 1 55\nO 2 2.2 1 55 3 120\nO 1 2.2 3 45 4 55", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N][Al]([O])([O])[N]\nN (1b) [Al][N][Al].[O].[O]\nO (1c) [Al]O[Al].[O].[O]\nO (1d) [Cs]O[Cs].[N].[N].[O].[O]\nCs (1d) [O][Cs].[O]", "cif_p1": "data_CsAlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAlNO2\n_chemical_formula_sum 'Cs1 Al1 N1 O2'\n_cell_volume 80.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.69 0.5 0.5 1.0\n Al Al0 1 0.2 0.0 0.0 1.0\n N N2 1 0.19 0.0 0.5 1.0\n O O3 1 0.2 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "AlCsNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.69 0.50 0.50\nAl\n0.20 0.00 0.00\nN\n0.19 0.00 0.50\nO\n0.20 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.7390000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11276", "zmatrix": "Zn\nCr 1 3.6\nS 2 2.3 1 40\nO 2 2.1 1 56 3 145\nO 2 1.8 4 89 3 116", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [S][Zn][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Cr]S([Cr][O])([Zn])[Zn]\nO (1c) [O][Cr]O[Cr][O].[Zn].[Zn]\nO (1d) [Cr]O[Cr]\nCr (1d) [O][Cr]([S])([S])([O])([O])[O]", "cif_p1": "data_ZnCrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCrSO2\n_chemical_formula_sum 'Zn1 Cr1 S1 O2'\n_cell_volume 69.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.04 0.0 0.0 1.0\n Cr Cr1 1 0.56 0.5 0.5 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CrO2SZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZn\n0.04 0.00 0.00\nCr\n0.56 0.50 0.50\nS\n0.32 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.533, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11286", "zmatrix": "Y\nRu 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Y].[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_YRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YRuO2F\n_chemical_formula_sum 'Y1 Ru1 O2 F1'\n_cell_volume 83.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RuY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.298, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11289", "zmatrix": "Sr\nPt 1 3.6\nN 2 2.1 1 50\nN 2 2.1 1 50 3 133\nN 2 2.1 4 82 3 -82", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nPt (1b) [N][Pt]([N])([N])([N])([N])[N]\nN (1b) [Pt][N][Pt]\nN (2c) [N][Pt][N@]12[Sr][N@]([Sr]1)[Pt]2", "cif_p1": "data_SrPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPtN3\n_chemical_formula_sum 'Sr1 Pt1 N3'\n_cell_volume 68.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.03 0.0 0.0 1.0\n Pt Pt1 1 0.56 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n N N4 1 0.04 0.5 0.5 1.0\n", "composition": "N3PtSr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSr\n0.03 0.00 0.00\nPt\n0.56 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nN\n0.04 0.50 0.50", "composition_energy": 0.522, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11290", "zmatrix": "Li\nSi 1 2.9\nN 2 1.8 1 52\nN 2 1.8 1 52 3 127\nN 1 1.8 4 52 3 -58", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N][Si]([N])([N])[N]\nLi (1b) [Li][N].[N].[N].[N].[N].[N]\nN (1b) [Li][N][Li].[N].[N].[N].[N]\nN (2c) [Si][N][Si].[Li][N].[Li][N]", "cif_p1": "data_LiSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 3.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSiN3\n_chemical_formula_sum 'Li1 Si1 N3'\n_cell_volume 49.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.61 0.5 0.5 1.0\n Si Si0 1 0.23 0.0 0.0 1.0\n N N2 1 0.22 0.0 0.5 1.0\n N N3 1 0.22 0.5 0.0 1.0\n N N4 1 0.11 0.5 0.5 1.0\n", "composition": "LiN3Si", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.61 0.50 0.50\nSi\n0.23 0.00 0.00\nN\n0.22 0.00 0.50\nN\n0.22 0.50 0.00\nN\n0.11 0.50 0.50", "composition_energy": 0.3673786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11295", "zmatrix": "Ba\nIr 1 3.6\nO 2 2.1 1 53\nO 2 2.1 1 53 3 124\nO 2 2.1 4 88 3 -88", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ir]O[Ir]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) O1[Ir]2[Ba][Ir]1[Ba]2", "cif_p1": "data_BaIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaIrO3\n_chemical_formula_sum 'Ba1 Ir1 O3'\n_cell_volume 69.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.01 0.0 0.0 1.0\n Ir Ir1 1 0.52 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BaIrO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.01 0.00 0.00\nIr\n0.52 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.617, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11296", "zmatrix": "Al\nCo 1 2.8\nO 2 1.9 1 44\nO 2 1.9 1 44 3 169\nO 2 1.8 3 100 4 -99", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [O][Al]([O])([O])[O]\nO (1b) [Co]O[Co]([O])([O])([O])[O]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [O][Co]O[Co][O].[Al].[Al]", "cif_p1": "data_AlCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCoO3\n_chemical_formula_sum 'Al1 Co1 O3'\n_cell_volume 53.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.24 0.0 0.0 1.0\n Co Co1 1 0.49 0.5 0.5 1.0\n O O2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AlCoO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.24 0.00 0.00\nCo\n0.49 0.50 0.50\nO\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.6990000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11303", "zmatrix": "Ag\nBi 1 3.8\nS 1 2.2 2 54\nO 1 2.2 2 55 3 121\nO 1 2.2 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Bi]\nS (1b) [Ag]S[Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [O][Ag]([S])([S])([O])([O])[O]", "cif_p1": "data_AgBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBiSO2\n_chemical_formula_sum 'Ag1 Bi1 S1 O2'\n_cell_volume 86.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgBiO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nAg\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9480000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11310", "zmatrix": "In\nRh 1 3.2\nS 1 3.4 2 78\nO 1 2.2 2 44 3 -115\nO 1 2.1 3 40 4 97", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O][Rh]([S])([S])[O]\nS (1b) [O][In]S([In][O])([Rh])[Rh]\nO (1c) [O][In]O[In][O].[Rh].[Rh]\nO (1d) [In]O[In]([O])[O].[S].[S]\nIn (1d) [O][In]([O])[O].[O].[S].[S]", "cif_p1": "data_InRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InRhSO2\n_chemical_formula_sum 'In1 Rh1 S1 O2'\n_cell_volume 82.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.73 0.5 0.5 1.0\n Rh Rh0 1 0.95 0.0 0.0 1.0\n S S2 1 0.14 0.0 0.5 1.0\n O O3 1 0.83 0.5 0.0 1.0\n O O4 1 0.25 0.5 0.5 1.0\n", "composition": "InO2RhS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nIn\n0.73 0.50 0.50\nRh\n0.95 0.00 0.00\nS\n0.14 0.00 0.50\nO\n0.83 0.50 0.00\nO\n0.25 0.50 0.50", "composition_energy": 1.046, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11322", "zmatrix": "Rb\nCd 1 4.3\nS 1 2.5 2 54\nO 1 2.5 2 54 3 121\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Cd]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbCdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.99\n_cell_length_b 4.99\n_cell_length_c 4.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCdSO2\n_chemical_formula_sum 'Rb1 Cd1 S1 O2'\n_cell_volume 124.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdO2RbS", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nRb\n0.51 0.50 0.50\nCd\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6620000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11328", "zmatrix": "Mn\nSb 1 3.5\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_MnSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnSbNOF\n_chemical_formula_sum 'Mn1 Sb1 N1 O1 F1'\n_cell_volume 63.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNOSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.641, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11337", "zmatrix": "Ca\nOs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1c) [Os]O[Os]\nOs (1d) [N][Os]([O])([O])([N])([N])[N]\nN (2e) [Os][N][Os]", "cif_p1": "data_CaOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaOsN2O\n_chemical_formula_sum 'Ca1 Os1 N2 O1'\n_cell_volume 60.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN2OOs", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCa\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.473, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11338", "zmatrix": "Fe\nPb 1 3.4\nN 1 1.9 2 55\nO 1 1.9 3 90 2 -46\nO 1 1.9 3 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nN (1b) [Fe][N][Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]", "cif_p1": "data_FePbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FePbNO2\n_chemical_formula_sum 'Fe1 Pb1 N1 O2'\n_cell_volume 58.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeNO2Pb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8650000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11345", "zmatrix": "Ir\nPd 1 3.2\nO 1 2.0 2 46\nO 1 2.0 3 100 2 118\nF 1 2.0 4 78 2 45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O][Pd][O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Ir]1[Pd][Ir]([Pd]1)([O])F\nO (1c) [O][Ir@]12O[Ir@]([Pd]1)([Pd]2)[O]\nIr (1d) [O][Ir](F)(F)([O])([O])[O]\nO (1d) [O][Ir](O[Ir](F)F)[O]", "cif_p1": "data_IrPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPdO2F\n_chemical_formula_sum 'Ir1 Pd1 O2 F1'\n_cell_volume 64.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.44 0.5 0.5 1.0\n Pd Pd0 1 0.08 0.0 0.0 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.55 0.0 0.5 1.0\n", "composition": "FIrO2Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.44 0.50 0.50\nPd\n0.08 0.00 0.00\nO\n0.35 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.55 0.00 0.50", "composition_energy": 0.291, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11353", "zmatrix": "Be\nAs 1 3.1\nN 1 1.8 2 55\nN 1 1.8 2 55 3 120\nN 1 1.8 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[As]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (3c) [Be][N][Be]", "cif_p1": "data_BeAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAsN3\n_chemical_formula_sum 'Be1 As1 N3'\n_cell_volume 46.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsBeN3", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.601, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11354", "zmatrix": "Cs\nRb 1 4.2\nN 2 2.4 1 55\nO 2 2.4 1 55 3 120\nO 2 2.4 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Rb][N][Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[N].[N].[O].[O].[O]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_CsRbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsRbNO2\n_chemical_formula_sum 'Cs1 Rb1 N1 O2'\n_cell_volume 115.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Rb Rb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsNO2Rb", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCs\n0.00 0.00 0.00\nRb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.274, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11355", "zmatrix": "Tl\nTe 1 3.6\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 1 45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nN (1b) [Te][N][Te]\nO (1c) [Te]O[Te]\nTe (1d) [O][Te][O].[N].[N].[O].[O]\nO (1d) [Te]O[Te]", "cif_p1": "data_TlTeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlTeNO2\n_chemical_formula_sum 'Tl1 Te1 N1 O2'\n_cell_volume 70.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2TeTl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTl\n0.00 0.00 0.00\nTe\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.2670000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11369", "zmatrix": "Hf\nMo 1 3.0\nN 2 2.0 1 49\nN 2 2.0 1 49 3 -137\nO 2 2.0 3 94 4 -94", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [N][Hf]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Mo]O[Mo]([N])([N])([N])[N]\nMo (1b) [N][Mo]([O])([O])([N])([N])[N]\nN (2c) [O][Mo][N]([Mo][O])([Hf])[Hf]", "cif_p1": "data_HfMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMoN2O\n_chemical_formula_sum 'Hf1 Mo1 N2 O1'\n_cell_volume 65.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.69 0.0 0.0 1.0\n Mo Mo1 1 0.48 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "HfMoN2O", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHf\n0.69 0.00 0.00\nMo\n0.48 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.326, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11372", "zmatrix": "Mn\nNb 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 89 1 -135\nF 2 2.1 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Nb].[Nb]\nO (1c) [Nb]O[Nb]\nO (1d) [Nb]O[Nb]\nNb (1d) [O][Nb](F)(F)([O])([O])[O]", "cif_p1": "data_MnNbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNbO2F\n_chemical_formula_sum 'Mn1 Nb1 O2 F1'\n_cell_volume 69.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 1.0 0.0 0.0 1.0\n Nb Nb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNbO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMn\n1.00 0.00 0.00\nNb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.242, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11378", "zmatrix": "Cr\nTe 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nTe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Te]\nCr (1b) [N][Cr]([N])([N])([N])([N])[N]\nN (3c) [Cr][N][Cr]", "cif_p1": "data_CrTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrTeN3\n_chemical_formula_sum 'Cr1 Te1 N3'\n_cell_volume 57.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CrN3Te", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6200000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11389", "zmatrix": "Ba\nPt 1 3.6\nN 2 2.1 1 51\nN 2 2.1 1 51 3 128\nO 2 2.2 4 85 3 -85", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nPt (1b) [N][Pt]([O])([O])([N])([N])[N]\nO (1b) [Pt]O[Pt]\nN (2c) [O][Pt][N]1([Ba])[Ba]O[Pt]1", "cif_p1": "data_BaPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPtN2O\n_chemical_formula_sum 'Ba1 Pt1 N2 O1'\n_cell_volume 71.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.01 0.0 0.0 1.0\n Pt Pt1 1 0.52 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaN2OPt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.01 0.00 0.00\nPt\n0.52 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6420000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11390", "zmatrix": "Ta\nBe 1 3.1\nO 2 1.8 1 54\nO 2 1.8 3 89 1 -45\nF 2 1.8 1 55 3 -121", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta](F)(F)([O])([O])[O].[O].[O].[O].[O].[F].[F]\nF (1b) [Be]F.[Be]\nO (1c) [Be]O[Be]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be]F.[O].[O].[O].[F]", "cif_p1": "data_TaBeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaBeO2F\n_chemical_formula_sum 'Ta1 Be1 O2 F1'\n_cell_volume 45.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.01 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFO2Ta", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nTa\n0.01 0.00 0.00\nBe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.336, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11392", "zmatrix": "In\nB 1 3.8\nN 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nF 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "Pmmm\nB (1a) [B].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1d) F[In].[In]\nN (1f) [In][N][In]\nO (1g) [In]O[In]\nIn (1h) [O][In](F)F.[N].[N].[O]", "cif_p1": "data_InBNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBNOF\n_chemical_formula_sum 'In1 B1 N1 O1 F1'\n_cell_volume 81.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BFInNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.958, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11394", "zmatrix": "Mn\nGe 1 3.5\nS 1 2.2 2 44\nO 1 2.2 2 45 3 155\nO 1 1.8 4 104 3 106", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [S][Ge][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Mn]S([Mn][O])([Ge])[Ge]\nO (1c) [O][Mn]O[Mn][O].[Ge].[Ge]\nO (1d) [Mn]O[Mn]\nMn (1d) [O][Mn]([S])([S])([O])([O])[O]", "cif_p1": "data_MnGeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnGeSO2\n_chemical_formula_sum 'Mn1 Ge1 S1 O2'\n_cell_volume 73.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.56 0.5 0.5 1.0\n Ge Ge0 1 0.1 0.0 0.0 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "GeMnO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMn\n0.56 0.50 0.50\nGe\n0.10 0.00 0.00\nS\n0.42 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.786, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11396", "zmatrix": "Ca\nTl 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[Tl].[Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [O][Tl]([O])[O].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_CaTlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTlO2F\n_chemical_formula_sum 'Ca1 Tl1 O2 F1'\n_cell_volume 83.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFO2Tl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.00 0.00 0.00\nTl\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.088, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11397", "zmatrix": "Li\nOs 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Os].[Os]\nN (1c) [Os][N][Os]\nOs (1d) [N][Os](F)(F)([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_LiOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiOsNOF\n_chemical_formula_sum 'Li1 Os1 N1 O1 F1'\n_cell_volume 63.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNOOs", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLi\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.51 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.241, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11399", "zmatrix": "Zr\nTa 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N][Zr]([O])([O])([N])([N])[N].[O].[O].[O].[O].[O].[O]\nN (1b) [Ta][N][Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [N][Ta]([O])([O])([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_ZrTaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTaNO2\n_chemical_formula_sum 'Zr1 Ta1 N1 O2'\n_cell_volume 66.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2TaZr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZr\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.339, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11401", "zmatrix": "Re\nPd 1 3.6\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Pd].[Pd]\nN (1c) [Pd][N][Pd]\nPd (1d) [N][Pd](F)(F)([O])([O])[N]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_RePdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RePdNOF\n_chemical_formula_sum 'Re1 Pd1 N1 O1 F1'\n_cell_volume 68.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPdRe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRe\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.293, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11406", "zmatrix": "Rb\nGa 1 3.6\nS 2 2.4 1 63\nO 2 2.3 1 56 3 -107\nO 2 2.6 3 73 4 83", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Ga]S([Rb])([Rb])([Rb])([Rb])[Ga].[O].[O]\nO (1c) [Ga]O[Ga]([Rb])[Rb]\nGa (1d) [O][Ga]([O])[O].[O].[S].[S]\nO (1d) [O][Ga].[Ga]", "cif_p1": "data_RbGaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbGaSO2\n_chemical_formula_sum 'Rb1 Ga1 S1 O2'\n_cell_volume 91.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.97 0.0 0.0 1.0\n Ga Ga1 1 0.58 0.5 0.5 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GaO2RbS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.97 0.00 0.00\nGa\n0.58 0.50 0.50\nS\n0.43 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.849, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11407", "zmatrix": "Nb\nRe 1 2.9\nN 2 2.0 1 48\nN 2 2.0 1 48 3 -142\nO 2 2.0 3 88 4 88", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N].[O].[O].[O].[O]\nRe (1b) [N][Re]([O])([O])([N])([N])[N]\nO (1b) [Re]O[Re]([N])([N])([N])[N]\nN (2c) [O][Re][N]([Re][O])([Nb])[Nb]", "cif_p1": "data_NbReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbReN2O\n_chemical_formula_sum 'Nb1 Re1 N2 O1'\n_cell_volume 61.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.78 0.0 0.0 1.0\n Re Re1 1 0.55 0.5 0.5 1.0\n N N2 1 0.54 0.0 0.5 1.0\n N N3 1 0.54 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "N2NbORe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNb\n0.78 0.00 0.00\nRe\n0.55 0.50 0.50\nN\n0.54 0.00 0.50\nN\n0.54 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.323, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11419", "zmatrix": "Fe\nOs 1 3.2\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Os]\nN (1b) [Fe][N][Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]", "cif_p1": "data_FeOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOsNO2\n_chemical_formula_sum 'Fe1 Os1 N1 O2'\n_cell_volume 51.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeNO2Os", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nFe\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.239, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11422", "zmatrix": "K\nCu 1 3.9\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nO (1b) [K]O[K]\nK (1b) [O][K].[O].[O].[O].[O].[O]\nO (2c) [K]O[K]", "cif_p1": "data_KCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCuO3\n_chemical_formula_sum 'K1 Cu1 O3'\n_cell_volume 89.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CuKO3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.22, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11423", "zmatrix": "Mn\nIn 1 3.3\nN 1 2.0 2 45\nN 1 2.0 2 45 3 151\nN 1 1.6 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N][In]([N])[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Mn][N][Mn]\nMn (1b) [N][Mn]([N])([N])([N])([N])[N]\nN (2c) [N][Mn][N]([Mn][N])([In])[In]", "cif_p1": "data_MnInN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnInN3\n_chemical_formula_sum 'Mn1 In1 N3'\n_cell_volume 56.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.56 0.5 0.5 1.0\n In In0 1 0.09 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "InMnN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.56 0.50 0.50\nIn\n0.09 0.00 0.00\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.819, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11424", "zmatrix": "Re\nNi 1 3.2\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nO (1b) [Ni]O[Ni]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [Ni]O[Ni]", "cif_p1": "data_ReNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReNiO3\n_chemical_formula_sum 'Re1 Ni1 O3'\n_cell_volume 51.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NiO3Re", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nRe\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.261, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11425", "zmatrix": "Os\nPb 1 3.2\nN 1 2.1 2 48\nO 1 2.1 2 45 3 153\nO 2 2.0 4 111 3 114", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N][Os]([O])([O])[N]\nN (1b) [O][Pb][N]([Pb][O])([Os])[Os]\nO (1c) [O][Pb]1[Os]2O[Os]1[Pb]2[O]\nPb (1d) [O][Pb]([O])([O])[O].[N].[N]\nO (1d) [Pb]O[Pb]([O])([O])[N].[N]", "cif_p1": "data_OsPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPbNO2\n_chemical_formula_sum 'Os1 Pb1 N1 O2'\n_cell_volume 77.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.25 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.26 0.0 0.5 1.0\n O O3 1 0.31 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "NO2OsPb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nOs\n0.25 0.00 0.00\nPb\n0.50 0.50 0.50\nN\n0.26 0.00 0.50\nO\n0.31 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.8890000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11429", "zmatrix": "Cs\nOs 1 4.2\nS 1 2.4 2 54\nO 1 2.4 3 90 2 -44\nO 1 2.4 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Os]\nS (1b) [Cs]S[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[S].[S]", "cif_p1": "data_CsOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsOsSO2\n_chemical_formula_sum 'Cs1 Os1 S1 O2'\n_cell_volume 115.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsO2OsS", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCs\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.476, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11434", "zmatrix": "Ta\nBi 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nN (1b) [Ta][N][Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [N][Ta]([O])([O])([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaBiNO2\n_chemical_formula_sum 'Ta1 Bi1 N1 O2'\n_cell_volume 70.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiNO2Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.788, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11445", "zmatrix": "Hf\nSi 1 3.2\nO 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [O][Hf]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nSi (1b) [O][Si]([O])([O])([O])([O])[O]\nO (1b) [Si]O[Si]\nO (2c) [Si]O[Si]", "cif_p1": "data_HfSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.68\n_cell_length_b 3.68\n_cell_length_c 3.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSiO3\n_chemical_formula_sum 'Hf1 Si1 O3'\n_cell_volume 49.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfO3Si", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nHf\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.38737864077669903, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11447", "zmatrix": "Hg\nSb 1 3.6\nS 2 2.5 1 70\nO 2 2.3 1 48 3 -114\nO 2 2.6 3 63 4 95", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Hg]\nS (1b) [Sb]S[Sb].[O].[O].[Hg].[Hg]\nO (1c) [O][Sb]O[Sb][O].[Hg].[Hg]\nSb (1d) [O][Sb]([O])[O].[O].[S].[S]\nO (1d) [S][Sb][S].[O][Sb]", "cif_p1": "data_HgSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgSbSO2\n_chemical_formula_sum 'Hg1 Sb1 S1 O2'\n_cell_volume 92.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.95 0.0 0.0 1.0\n Sb Sb1 1 0.58 0.5 0.5 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgO2SSb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nHg\n0.95 0.00 0.00\nSb\n0.58 0.50 0.50\nS\n0.32 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.2280000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11459", "zmatrix": "Ca\nSn 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[Sn].[Sn]\nN (1c) [Sn][N][Sn]\nSn (1d) [N][Sn](F)([O])[N].[O].[F]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_CaSnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSnNOF\n_chemical_formula_sum 'Ca1 Sn1 N1 O1 F1'\n_cell_volume 74.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFNOSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.984, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11461", "zmatrix": "Hf\nSn 1 3.7\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nSn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sn]\nHf (1b) [N][Hf]([N])([N])([N])([N])[N]\nN (3c) [Hf][N][Hf]", "cif_p1": "data_HfSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSnN3\n_chemical_formula_sum 'Hf1 Sn1 N3'\n_cell_volume 77.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN3Sn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8459999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11468", "zmatrix": "Rb\nZn 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Rb].[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbZnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbZnO2F\n_chemical_formula_sum 'Rb1 Zn1 O2 F1'\n_cell_volume 115.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RbZn", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nRb\n0.51 0.50 0.50\nZn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.334, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11474", "zmatrix": "Ca\nLa 1 4.0\nN 2 2.5 1 40\nN 2 2.5 1 40 3 171\nN 1 2.1 3 58 4 62", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([N])([N])[N]\nCa (1b) [N][Ca][N].[N].[N].[N].[N]\nN (1b) [N][Ca][N][Ca].[N].[N].[N]\nN (2c) [Ca]1[N@@]2[La]3[N@]41[La]2[N@]3[Ca]4", "cif_p1": "data_CaLaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaLaN3\n_chemical_formula_sum 'Ca1 La1 N3'\n_cell_volume 87.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.62 0.5 0.5 1.0\n La La0 1 0.08 0.0 0.0 1.0\n N N2 1 0.31 0.0 0.5 1.0\n N N3 1 0.31 0.5 0.0 1.0\n N N4 1 0.15 0.5 0.5 1.0\n", "composition": "CaLaN3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.62 0.50 0.50\nLa\n0.08 0.00 0.00\nN\n0.31 0.00 0.50\nN\n0.31 0.50 0.00\nN\n0.15 0.50 0.50", "composition_energy": 0.462, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11475", "zmatrix": "Be\nTl 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Tl].[Tl]\nN (1c) [Tl][N][Tl]\nTl (1d) [N][Tl]([O])[N].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_BeTlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeTlNOF\n_chemical_formula_sum 'Be1 Tl1 N1 O1 F1'\n_cell_volume 82.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFNOTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBe\n0.00 0.00 0.00\nTl\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9440000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11489", "zmatrix": "Bi\nIr 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Bi]\nO (1b) [Ir]O[Ir]\nIr (1b) [N][Ir]([O])([O])([N])([N])[N]\nN (2c) [Ir][N][Ir]", "cif_p1": "data_BiIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiIrN2O\n_chemical_formula_sum 'Bi1 Ir1 N2 O1'\n_cell_volume 63.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiIrN2O", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBi\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7889999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11494", "zmatrix": "K\nMn 1 4.1\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[K].[K]\nN (1c) [K][N][K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[F].[F]", "cif_p1": "data_KMnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 4.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnNOF\n_chemical_formula_sum 'K1 Mn1 N1 O1 F1'\n_cell_volume 107.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKMnNO", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nK\n0.51 0.50 0.50\nMn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22699999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11497", "zmatrix": "La\nSn 1 3.7\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nSn (1b) [O][Sn]([O])([O])[O].[O].[O]\nO (1b) [Sn]O[Sn]\nO (2c) [Sn]O[Sn]", "cif_p1": "data_LaSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSnO3\n_chemical_formula_sum 'La1 Sn1 O3'\n_cell_volume 75.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaO3Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLa\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.764, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11498", "zmatrix": "B\nTe 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTe (1b) [O][Te][O].[O].[O].[O].[O]\nO (1b) [Te]O[Te]\nO (2c) [Te]O[Te]", "cif_p1": "data_BTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BTeO3\n_chemical_formula_sum 'B1 Te1 O3'\n_cell_volume 66.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BO3Te", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nB\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7580000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11500", "zmatrix": "Mn\nGa 1 3.0\nN 1 2.0 2 44\nN 1 2.0 2 44 3 169\nO 1 2.1 3 76 4 76", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N].[O].[O].[O].[O]\nO (1b) [Mn]O[Mn]\nMn (1b) [N][Mn]([O])([O])([N])([N])[N]\nN (2c) [O][Mn][N]([Mn][O])([Ga])[Ga]", "cif_p1": "data_MnGaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnGaN2O\n_chemical_formula_sum 'Mn1 Ga1 N2 O1'\n_cell_volume 56.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.94 0.5 0.5 1.0\n Ga Ga0 1 0.62 0.0 0.0 1.0\n N N2 1 0.82 0.0 0.5 1.0\n N N3 1 0.82 0.5 0.0 1.0\n O O4 1 0.39 0.5 0.5 1.0\n", "composition": "GaMnN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.94 0.50 0.50\nGa\n0.62 0.00 0.00\nN\n0.82 0.00 0.50\nN\n0.82 0.50 0.00\nO\n0.39 0.50 0.50", "composition_energy": 0.6260000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11503", "zmatrix": "Sr\nAu 1 3.5\nO 2 2.1 1 49\nO 2 2.1 1 49 3 136\nO 2 2.1 3 83 4 83", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Au]O[Au]\nAu (1b) [O][Au]([O])([O])([O])([O])[O]\nO (2c) O1[Sr]O[Au]O[Au]1.[Sr]", "cif_p1": "data_SrAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAuO3\n_chemical_formula_sum 'Sr1 Au1 O3'\n_cell_volume 72.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.06 0.0 0.0 1.0\n Au Au1 1 0.52 0.5 0.5 1.0\n O O2 1 0.46 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AuO3Sr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSr\n0.06 0.00 0.00\nAu\n0.52 0.50 0.50\nO\n0.46 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.45399999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11510", "zmatrix": "Ba\nLi 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [Li]F.[Li]\nN (1c) [Li][N][Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[F].[F]", "cif_p1": "data_BaLiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLiNOF\n_chemical_formula_sum 'Ba1 Li1 N1 O1 F1'\n_cell_volume 72.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFLiNO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nLi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5680000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11512", "zmatrix": "Al\nCr 1 3.6\nS 1 2.2 2 41\nO 1 2.0 2 54 3 146\nO 1 2.3 3 67 2 61", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [S][Cr][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Al]S([Al][O])([Cr])[Cr]\nO (1c) [Al]O[Al]\nO (1d) [Al]O[Al]([S])[S]\nAl (1d) [O][Al]([S])([S])([O])([O])[O]", "cif_p1": "data_AlCrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCrSO2\n_chemical_formula_sum 'Al1 Cr1 S1 O2'\n_cell_volume 67.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.56 0.5 0.5 1.0\n Cr Cr0 1 0.05 0.0 0.0 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlCrO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAl\n0.56 0.50 0.50\nCr\n0.05 0.00 0.00\nS\n0.35 0.00 0.50\nO\n0.55 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9140000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11516", "zmatrix": "Cs\nNb 1 3.8\nN 2 2.2 1 53\nO 2 1.9 3 94 1 134\nF 2 2.2 1 51 4 -64", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) F[Cs].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Nb]([Cs])[Cs].[Nb]\nN (1c) [Nb][N]([Cs])([Cs])[Nb]\nNb (1d) [N][Nb](F)(F)([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_CsNbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNbNOF\n_chemical_formula_sum 'Cs1 Nb1 N1 O1 F1'\n_cell_volume 81.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n Nb Nb1 1 0.53 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "CsFNNbO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.01 0.00 0.00\nNb\n0.53 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.283, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11519", "zmatrix": "In\nPd 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) F[Pd].[Pd]\nN (1c) [Pd][N][Pd]\nPd (1d) [N][Pd](F)(F)([O])([O])[N]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_InPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPdNOF\n_chemical_formula_sum 'In1 Pd1 N1 O1 F1'\n_cell_volume 72.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInNOPd", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8260000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11527", "zmatrix": "V\nRh 1 3.4\nS 2 2.2 1 44\nO 2 2.2 1 44 3 163\nO 2 2.0 3 103 4 -104", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O][V]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Rh]S([Rh][O])([V])[V]\nO (1c) [O][Rh]O[Rh][O].[V].[V]\nRh (1d) [O][Rh]([S])([S])([O])([O])[O]\nO (1d) [Rh]O[Rh]([S])([S])([O])[O]", "cif_p1": "data_VRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRhSO2\n_chemical_formula_sum 'V1 Rh1 S1 O2'\n_cell_volume 78.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.16 0.0 0.0 1.0\n Rh Rh1 1 0.53 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "O2RhSV", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nV\n0.16 0.00 0.00\nRh\n0.53 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.40 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.463, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11529", "zmatrix": "Mn\nW 1 3.2\nO 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nW (1a) [O][W]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Mn]O[Mn]\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nO (2c) [Mn]O[Mn]", "cif_p1": "data_MnWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnWO3\n_chemical_formula_sum 'Mn1 W1 O3'\n_cell_volume 50.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnO3W", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMn\n0.50 0.50 0.50\nW\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.26, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11533", "zmatrix": "Al\nAg 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Ag].[Ag]\nN (1c) [Ag][N][Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [N][Ag](F)(F)([O])([O])[N]", "cif_p1": "data_AlAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAgNOF\n_chemical_formula_sum 'Al1 Ag1 N1 O1 F1'\n_cell_volume 73.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgAlFNO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAl\n0.00 0.00 0.00\nAg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7200000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11535", "zmatrix": "Co\nPd 1 4.0\nN 1 1.9 2 61\nN 1 1.9 3 90 2 -57\nN 2 1.9 3 34 4 50", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N][Co]([N])([N])[N]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (1b) [Pd][N][Pd]([N])([N])([N])[N]\nN (2c) [N][Pd][N]([Pd][N])([Co])[Co]", "cif_p1": "data_CoPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPdN3\n_chemical_formula_sum 'Co1 Pd1 N3'\n_cell_volume 58.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.03 0.0 0.0 1.0\n Pd Pd1 1 0.77 0.5 0.5 1.0\n N N2 1 0.02 0.0 0.5 1.0\n N N3 1 0.02 0.5 0.0 1.0\n N N4 1 0.29 0.5 0.5 1.0\n", "composition": "CoN3Pd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.03 0.00 0.00\nPd\n0.77 0.50 0.50\nN\n0.02 0.00 0.50\nN\n0.02 0.50 0.00\nN\n0.29 0.50 0.50", "composition_energy": 0.269, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11539", "zmatrix": "Ti\nCo 1 3.0\nO 1 2.0 2 45\nO 1 2.0 2 45 3 160\nO 1 1.8 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [O][Co]([O])([O])[O].[O].[O].[O].[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (1b) [Ti]O[Ti]\nO (2c) [O][Ti@]12O[Ti@]([Co]1)([Co]2)[O]", "cif_p1": "data_TiCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCoO3\n_chemical_formula_sum 'Ti1 Co1 O3'\n_cell_volume 59.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.52 0.5 0.5 1.0\n Co Co0 1 0.21 0.0 0.0 1.0\n O O2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "CoO3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.52 0.50 0.50\nCo\n0.21 0.00 0.00\nO\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.211, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11559", "zmatrix": "La\nGe 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 135\nF 2 2.1 1 54 4 -60", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La](F)(F)(F)(F)([O])([O])([O])([O])([N])([N])[N]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)([O])[N].[O].[F]", "cif_p1": "data_LaGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaGeNOF\n_chemical_formula_sum 'La1 Ge1 N1 O1 F1'\n_cell_volume 70.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.01 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeLaNO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.01 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5750000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11562", "zmatrix": "Na\nSb 1 3.1\nS 1 3.3 2 69\nO 2 2.2 1 45 3 128\nO 1 2.1 3 43 4 97", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O][Sb]([S])[O].[S]\nS (1b) [Sb]S[Sb].[O].[O]\nO (1c) [Sb]O[Sb].[O][Na].[O][Na]\nNa (1d) [O][Na].[O].[O].[O]\nO (1d) [O][Na].[O][Na].[O].[S].[S]", "cif_p1": "data_NaSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSbSO2\n_chemical_formula_sum 'Na1 Sb1 S1 O2'\n_cell_volume 85.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.89 0.5 0.5 1.0\n Sb Sb0 1 0.99 0.0 0.0 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.98 0.5 0.0 1.0\n O O4 1 0.4 0.5 0.5 1.0\n", "composition": "NaO2SSb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNa\n0.89 0.50 0.50\nSb\n0.99 0.00 0.00\nS\n0.34 0.00 0.50\nO\n0.98 0.50 0.00\nO\n0.40 0.50 0.50", "composition_energy": 0.873, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11569", "zmatrix": "Nb\nV 1 3.5\nN 1 2.0 2 55\nN 1 2.0 3 90 2 -45\nN 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[V]\nNb (1b) [N][Nb]([N])([N])([N])([N])[N]\nN (3c) [Nb][N][Nb]", "cif_p1": "data_NbVN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbVN3\n_chemical_formula_sum 'Nb1 V1 N3'\n_cell_volume 67.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.5 0.5 0.5 1.0\n V V0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NbV", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.28200000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11579", "zmatrix": "Nb\nZn 1 3.1\nN 2 2.1 1 43\nO 1 2.1 2 46 3 169\nO 1 2.3 3 76 4 85", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N][Zn]([O])([O])[N]\nN (1b) [O][Nb][N]([Nb][O])([Zn])[Zn]\nO (1c) O1[Nb]2[Zn][Nb]1[Zn]2\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbZnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbZnNO2\n_chemical_formula_sum 'Nb1 Zn1 N1 O2'\n_cell_volume 69.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.58 0.5 0.5 1.0\n Zn Zn0 1 0.33 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "NNbO2Zn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.58 0.50 0.50\nZn\n0.33 0.00 0.00\nN\n0.45 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.372, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11581", "zmatrix": "K\nNi 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ni]\nO (1b) [K]O[K]\nK (1b) [O][K].[N].[N].[N].[N].[O]\nN (2c) [K][N][K]", "cif_p1": "data_KNiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNiN2O\n_chemical_formula_sum 'K1 Ni1 N2 O1'\n_cell_volume 82.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KN2NiO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.248, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11587", "zmatrix": "Ir\nPd 1 3.1\nN 1 2.0 2 46\nO 1 2.0 3 97 2 -116\nF 1 2.1 4 75 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N][Pd][N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Ir]1[Pd][Ir]([Pd]1)([O])F\nN (1c) [O][Ir][N]([Ir][O])([Pd])[Pd]\nIr (1d) [N][Ir](F)(F)([O])([O])[N]\nO (1d) [N][Ir](O[Ir](F)F)[N]", "cif_p1": "data_IrPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPdNOF\n_chemical_formula_sum 'Ir1 Pd1 N1 O1 F1'\n_cell_volume 65.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.6 0.5 0.5 1.0\n Pd Pd0 1 0.91 0.0 0.0 1.0\n N N3 1 0.66 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "FIrNOPd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.60 0.50 0.50\nPd\n0.91 0.00 0.00\nN\n0.66 0.50 0.00\nO\n0.11 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.3, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11592", "zmatrix": "Nb\nRh 1 3.1\nN 2 2.0 1 44\nN 2 2.0 1 44 3 165\nN 2 1.9 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N].[N].[N].[N].[N]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (1b) [Rh][N][Rh]([N])([N])([N])[N]\nN (2c) [N][Rh][N]([Rh][N])([Nb])[Nb]", "cif_p1": "data_NbRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbRhN3\n_chemical_formula_sum 'Nb1 Rh1 N3'\n_cell_volume 62.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.15 0.0 0.0 1.0\n Rh Rh1 1 0.49 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n N N4 1 0.97 0.5 0.5 1.0\n", "composition": "N3NbRh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNb\n0.15 0.00 0.00\nRh\n0.49 0.50 0.50\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nN\n0.97 0.50 0.50", "composition_energy": 0.319, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11608", "zmatrix": "Cs\nBi 1 4.4\nN 2 2.5 1 47\nO 2 2.4 1 48 3 -139\nO 1 2.4 4 47 3 57", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N][Bi]([O])[O].[N]\nN (1b) [Bi][N][Bi].[O][Cs].[O][Cs]\nO (1c) [Bi]O[Bi].[O][Cs].[O][Cs]\nO (1d) [Cs]O[Cs].[N].[N].[O].[O]\nCs (1d) [O][Cs].[N].[N].[O].[O].[O]", "cif_p1": "data_CsBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBiNO2\n_chemical_formula_sum 'Cs1 Bi1 N1 O2'\n_cell_volume 109.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.34 0.5 0.5 1.0\n Bi Bi0 1 0.92 0.0 0.0 1.0\n N N2 1 0.79 0.0 0.5 1.0\n O O3 1 0.81 0.5 0.0 1.0\n O O4 1 0.84 0.5 0.5 1.0\n", "composition": "BiCsNO2", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.34 0.50 0.50\nBi\n0.92 0.00 0.00\nN\n0.79 0.00 0.50\nO\n0.81 0.50 0.00\nO\n0.84 0.50 0.50", "composition_energy": 0.7520000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11609", "zmatrix": "Re\nPd 1 3.4\nN 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nN (1b) [Re][N][Re]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_RePdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RePdNO2\n_chemical_formula_sum 'Re1 Pd1 N1 O2'\n_cell_volume 58.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2PdRe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.303, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11618", "zmatrix": "Rb\nW 1 4.3\nS 1 2.5 2 54\nO 1 2.5 2 54 3 121\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[W]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 4.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbWSO2\n_chemical_formula_sum 'Rb1 W1 S1 O2'\n_cell_volume 118.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2RbSW", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nRb\n0.51 0.50 0.50\nW\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.501, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11622", "zmatrix": "Sc\nRe 1 3.1\nS 2 2.3 1 58\nO 2 2.1 1 46 3 -131\nO 2 2.3 3 66 4 93", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O][Sc]([S])([S])[O]\nS (1b) [O][Re@]12[Sc]3[S@@]42[Sc]1[Re@@]34[O]\nO (1c) [O][Re@]12O[Re@]([Sc]1)([Sc]2)[O]\nRe (1d) [O][Re]([S])([S])([O])([O])[O]\nO (1d) [Re]O[Re]([S])[S]", "cif_p1": "data_ScReSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScReSO2\n_chemical_formula_sum 'Sc1 Re1 S1 O2'\n_cell_volume 74.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.79 0.0 0.0 1.0\n Re Re1 1 0.62 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.65 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "O2ReSSc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.79 0.00 0.00\nRe\n0.62 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.65 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.47900000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11626", "zmatrix": "La\nAs 1 3.9\nN 1 2.2 2 55\nN 1 2.2 2 55 3 -119\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[As]\nO (1b) [La]O[La]\nLa (1b) [N][La]([O])([O])([N])([N])[N]\nN (2c) [La][N][La]", "cif_p1": "data_LaAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaAsN2O\n_chemical_formula_sum 'La1 As1 N2 O1'\n_cell_volume 90.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n As As0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsLaN2O", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.51 0.50 0.50\nAs\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.524, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11630", "zmatrix": "Sc\nFe 1 3.2\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Fe]O[Fe]", "cif_p1": "data_ScFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScFeO3\n_chemical_formula_sum 'Sc1 Fe1 O3'\n_cell_volume 51.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeO3Sc", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSc\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.212, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11631", "zmatrix": "Y\nCu 1 3.9\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cu]\nY (1b) [N][Y]([O])([O])([N])([N])[N]\nO (1b) [Y]O[Y]\nN (2c) [Y][N][Y]", "cif_p1": "data_YCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCuN2O\n_chemical_formula_sum 'Y1 Cu1 N2 O1'\n_cell_volume 87.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CuN2OY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11634", "zmatrix": "Y\nRu 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Y].[Y]\nN (1c) [Y][N][Y]\nY (1d) [N][Y](F)(F)([O])([O])[N]\nO (1d) [Y]O[Y]", "cif_p1": "data_YRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YRuNOF\n_chemical_formula_sum 'Y1 Ru1 N1 O1 F1'\n_cell_volume 86.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORuY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.307, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11637", "zmatrix": "Sn\nAu 1 3.3\nN 2 2.1 1 44\nN 2 2.1 1 44 3 165\nO 2 2.0 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N][Sn]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Au]O[Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([O])([O])([N])([N])[N]\nN (2c) [O][Au][N]([Au][O])([Sn])[Sn]", "cif_p1": "data_SnAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnAuN2O\n_chemical_formula_sum 'Sn1 Au1 N2 O1'\n_cell_volume 72.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.17 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AuN2OSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSn\n0.17 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.804, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11638", "zmatrix": "Zr\nHg 1 3.3\nN 2 2.2 1 44\nN 2 2.2 1 44 3 167\nO 2 2.1 4 77 3 -78", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Hg]O[Hg]([N])([N])([N])[N]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [O][Hg][N]([Hg][O])([Zr])[Zr]", "cif_p1": "data_ZrHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrHgN2O\n_chemical_formula_sum 'Zr1 Hg1 N2 O1'\n_cell_volume 74.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.19 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN2OZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.19 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6520000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11642", "zmatrix": "Na\nNi 1 3.4\nO 2 1.9 1 54\nO 2 2.0 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ni].[Ni]\nO (1c) [Ni]O[Ni]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_NaNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaNiO2F\n_chemical_formula_sum 'Na1 Ni1 O2 F1'\n_cell_volume 58.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNaNiO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21499999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11645", "zmatrix": "Mn\nAg 1 3.3\nO 1 1.9 2 52\nO 1 1.9 2 52 3 126\nO 1 1.8 3 94 4 -94", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ag]\nO (1b) [Mn]O[Mn]\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nO (2c) O1[Mn]2[Ag][Mn]1[Ag]2", "cif_p1": "data_MnAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAgO3\n_chemical_formula_sum 'Mn1 Ag1 O3'\n_cell_volume 53.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.52 0.5 0.5 1.0\n Ag Ag0 1 0.02 0.0 0.0 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AgMnO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.52 0.50 0.50\nAg\n0.02 0.00 0.00\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.22899999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11646", "zmatrix": "Hf\nMg 1 3.3\nN 2 1.9 1 54\nO 2 1.9 1 54 3 121\nO 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Mg][N][Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[N].[N].[O].[O]", "cif_p1": "data_HfMgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMgNO2\n_chemical_formula_sum 'Hf1 Mg1 N1 O2'\n_cell_volume 53.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfMgNO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nHf\n0.00 0.00 0.00\nMg\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.372, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11647", "zmatrix": "Li\nZn 1 2.9\nS 2 2.8 1 68\nO 2 2.0 1 45 3 -118\nO 3 2.0 2 48 4 -93", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li][O].[O].[S].[S]\nS (1b) [Zn]OS(O[Zn])([Li])[Li]\nO (1c) [Li][Zn](O[Zn]([O])[Li])[O]\nZn (1d) [O][Zn]([O])[O].[S]O[S]\nO (1d) [S]O[Zn]([O])[O].[S].[Zn]", "cif_p1": "data_LiZnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZnSO2\n_chemical_formula_sum 'Li1 Zn1 S1 O2'\n_cell_volume 68.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.69 0.0 0.0 1.0\n Zn Zn1 1 0.55 0.5 0.5 1.0\n S S2 1 0.09 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "LiO2SZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLi\n0.69 0.00 0.00\nZn\n0.55 0.50 0.50\nS\n0.09 0.00 0.50\nO\n0.59 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.543, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11661", "zmatrix": "Ti\nRe 1 3.0\nS 2 2.3 1 53\nO 2 2.1 1 45 3 141\nO 3 2.4 1 61 4 -87", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O][Re]([S])([S])[O]\nS (1b) [O][Ti@]12[Re]3[S@]42[Re]1[Ti@@]34[O]\nO (1c) [O][Ti]1[Re]2O[Re]1[Ti]2[O]\nTi (1d) [O][Ti]([S])([S])([O])([O])[O]\nO (1d) [Ti]O[Ti]([S])[S]", "cif_p1": "data_TiReSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiReSO2\n_chemical_formula_sum 'Ti1 Re1 S1 O2'\n_cell_volume 73.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.67 0.5 0.5 1.0\n Re Re0 1 0.63 0.0 0.0 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "O2ReSTi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTi\n0.67 0.50 0.50\nRe\n0.63 0.00 0.00\nS\n0.38 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.47700000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11667", "zmatrix": "Ca\nZn 1 3.5\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nO 1 2.1 3 46 4 55", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N][Zn]([N])([N])[N]\nO (1b) [N][Ca]O[Ca].[N].[N].[N]\nCa (1b) [O][Ca][O].[N].[N].[N].[N]\nN (2c) [O][Ca][N]([Ca][O])([Zn])[Zn]", "cif_p1": "data_CaZnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaZnN2O\n_chemical_formula_sum 'Ca1 Zn1 N2 O1'\n_cell_volume 70.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.8 0.5 0.5 1.0\n Zn Zn0 1 0.32 0.0 0.0 1.0\n N N2 1 0.32 0.0 0.5 1.0\n N N3 1 0.32 0.5 0.0 1.0\n O O4 1 0.31 0.5 0.5 1.0\n", "composition": "CaN2OZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.80 0.50 0.50\nZn\n0.32 0.00 0.00\nN\n0.32 0.00 0.50\nN\n0.32 0.50 0.00\nO\n0.31 0.50 0.50", "composition_energy": 0.56, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11668", "zmatrix": "Cd\nPt 1 3.2\nN 2 2.1 1 54\nN 2 2.1 1 54 3 120\nO 1 2.1 3 52 4 59", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N]\nO (1b) [Cd]O[Cd].[N].[N].[N].[N]\nCd (1b) [O][Cd][O].[N].[N].[N].[N]\nN (2c) [O][Cd]1[Pt]2[N][Pt]1[Cd]2[O]", "cif_p1": "data_CdPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdPtN2O\n_chemical_formula_sum 'Cd1 Pt1 N2 O1'\n_cell_volume 69.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.64 0.5 0.5 1.0\n Pt Pt0 1 0.32 0.0 0.0 1.0\n N N2 1 0.26 0.0 0.5 1.0\n N N3 1 0.26 0.5 0.0 1.0\n O O4 1 0.13 0.5 0.5 1.0\n", "composition": "CdN2OPt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.64 0.50 0.50\nPt\n0.32 0.00 0.00\nN\n0.26 0.00 0.50\nN\n0.26 0.50 0.00\nO\n0.13 0.50 0.50", "composition_energy": 0.506, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11674", "zmatrix": "Sr\nRh 1 3.6\nN 2 2.0 1 51\nN 2 2.0 1 51 3 129\nN 2 2.1 4 84 3 -85", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (1b) [Rh][N][Rh]\nN (2c) [N][Rh][N@]12[Sr][N@]([Sr]1)[Rh]2", "cif_p1": "data_SrRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrRhN3\n_chemical_formula_sum 'Sr1 Rh1 N3'\n_cell_volume 67.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.01 0.0 0.0 1.0\n Rh Rh1 1 0.53 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3RhSr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSr\n0.01 0.00 0.00\nRh\n0.53 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.495, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11677", "zmatrix": "Cu\nB 1 2.7\nO 2 1.9 1 45\nO 2 1.9 1 45 3 -175\nO 1 1.9 3 85 4 -85", "atoms_params": {}, "local_env": "P4mm\nB (1a) [O][B]([O])([O])[O]\nO (1b) [Cu]O[Cu]([O])([O])([O])[O]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) [B]O[B].[O][Cu].[O][Cu]", "cif_p1": "data_CuBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBO3\n_chemical_formula_sum 'Cu1 B1 O3'\n_cell_volume 54.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.17 0.5 0.5 1.0\n B B0 1 0.23 0.0 0.0 1.0\n O O2 1 0.22 0.0 0.5 1.0\n O O3 1 0.22 0.5 0.0 1.0\n O O4 1 0.68 0.5 0.5 1.0\n", "composition": "BCuO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCu\n0.17 0.50 0.50\nB\n0.23 0.00 0.00\nO\n0.22 0.00 0.50\nO\n0.22 0.50 0.00\nO\n0.68 0.50 0.50", "composition_energy": 0.365, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11684", "zmatrix": "Pt\nW 1 3.1\nN 2 2.1 1 44\nO 2 1.9 3 100 1 -109\nF 2 2.2 4 70 1 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N][Pt][N].[F].[F]\nF (1b) [O][W]1[Pt][W]([Pt]1)([O])F\nN (1c) [O][W][N]([W][O])([Pt])[Pt]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [W]O[W](F)F", "cif_p1": "data_PtWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtWNOF\n_chemical_formula_sum 'Pt1 W1 N1 O1 F1'\n_cell_volume 67.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.85 0.0 0.0 1.0\n W W1 1 0.59 0.5 0.5 1.0\n N N3 1 0.67 0.5 0.0 1.0\n O O4 1 0.12 0.5 0.5 1.0\n F F2 1 0.41 0.0 0.5 1.0\n", "composition": "FNOPtW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nPt\n0.85 0.00 0.00\nW\n0.59 0.50 0.50\nN\n0.67 0.50 0.00\nO\n0.12 0.50 0.50\nF\n0.41 0.00 0.50", "composition_energy": 0.326, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11685", "zmatrix": "Re\nPd 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Pd].[Pd]\nO (1c) [Pd]O[Pd]\nPd (1d) [O][Pd](F)(F)([O])([O])[O]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_RePdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RePdO2F\n_chemical_formula_sum 'Re1 Pd1 O2 F1'\n_cell_volume 70.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PdRe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRe\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.284, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11691", "zmatrix": "Rb\nSi 1 3.4\nO 2 2.0 1 53\nO 2 1.7 3 94 1 135\nF 2 2.0 4 95 1 45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) F[Rb].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Si]([Rb])[Rb].[Si]\nO (1c) [Rb][Si]O[Si][Rb]\nSi (1d) [O][Si](F)(F)([O])([O])[O]\nO (1d) [Si]O[Si]", "cif_p1": "data_RbSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSiO2F\n_chemical_formula_sum 'Rb1 Si1 O2 F1'\n_cell_volume 58.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.01 0.0 0.0 1.0\n Si Si1 1 0.54 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RbSi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRb\n0.01 0.00 0.00\nSi\n0.54 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.34537864077669905, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11696", "zmatrix": "Al\nMo 1 3.1\nS 1 2.2 2 61\nO 1 2.1 2 46 3 -126\nO 1 2.3 3 68 4 94", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O][Mo]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Al]S([Al][O])([Mo])([Mo])([Mo])[Mo]\nO (1c) [O][Al@]12O[Al@]([Mo]1)([Mo]2)[O]\nO (1d) [Al]O[Al]([S])[S]\nAl (1d) [O][Al]([S])([S])([O])([O])[O]", "cif_p1": "data_AlMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlMoSO2\n_chemical_formula_sum 'Al1 Mo1 S1 O2'\n_cell_volume 68.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.6 0.5 0.5 1.0\n Mo Mo0 1 0.85 0.0 0.0 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "AlMoO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAl\n0.60 0.50 0.50\nMo\n0.85 0.00 0.00\nS\n0.40 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.9550000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11699", "zmatrix": "Hf\nZn 1 3.4\nN 2 1.9 1 54\nO 2 2.0 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) F[Zn].[Zn]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn](F)(F)([O])([O])[N]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_HfZnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfZnNOF\n_chemical_formula_sum 'Hf1 Zn1 N1 O1 F1'\n_cell_volume 59.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfNOZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.00 0.00 0.00\nZn\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.375, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11705", "zmatrix": "La\nSb 1 3.7\nO 2 2.2 1 55\nO 2 2.2 1 55 3 120\nO 2 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [O][Sb]([O])[O].[O].[O].[O]\nLa (1b) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nO (3d) [Sb]O[Sb]", "cif_p1": "data_LaSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSbO3\n_chemical_formula_sum 'La1 Sb1 O3'\n_cell_volume 80.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaO3Sb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLa\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6460000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11707", "zmatrix": "Ti\nPd 1 3.5\nO 1 2.0 2 52\nO 1 1.8 3 95 2 134\nF 1 2.0 2 52 3 -126", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[Ti].[Ti]\nO (1c) [Ti]O[Ti].[Pd].[Pd]\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPdO2F\n_chemical_formula_sum 'Ti1 Pd1 O2 F1'\n_cell_volume 60.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.54 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "FO2PdTi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.54 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.49 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.235, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11716", "zmatrix": "Hf\nRh 1 3.5\nS 2 2.2 1 46\nO 2 2.2 1 43 3 160\nO 2 2.2 4 73 3 -81", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Rh]S([Rh][O])([Hf])[Hf]\nO (1c) [O][Rh]O[Rh][O].[Hf].[Hf]\nRh (1d) [O][Rh]([S])([S])([O])([O])[O]\nO (1d) [Rh]O[Rh]([S])([S])([O])[O]", "cif_p1": "data_HfRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRhSO2\n_chemical_formula_sum 'Hf1 Rh1 S1 O2'\n_cell_volume 78.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.15 0.0 0.0 1.0\n Rh Rh1 1 0.54 0.5 0.5 1.0\n S S2 1 0.45 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "HfO2RhS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.15 0.00 0.00\nRh\n0.54 0.50 0.50\nS\n0.45 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.519, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11728", "zmatrix": "Ca\nRh 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nRh (1b) [N][Rh]([O])([O])([N])([N])[N]\nO (1b) [Rh]O[Rh]\nN (2c) [Rh][N][Rh]", "cif_p1": "data_CaRhN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaRhN2O\n_chemical_formula_sum 'Ca1 Rh1 N2 O1'\n_cell_volume 62.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN2ORh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.489, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11731", "zmatrix": "Hf\nRu 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N][Hf]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nRu (1b) [N][Ru]([N])([N])([N])([N])[N]\nN (3c) [Ru][N][Ru]", "cif_p1": "data_HfRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRuN3\n_chemical_formula_sum 'Hf1 Ru1 N3'\n_cell_volume 58.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN3Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.335, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11732", "zmatrix": "Sr\nB 1 3.0\nN 2 1.9 1 60\nN 2 1.9 3 87 1 57\nO 2 1.4 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [B]=O\nB (1b) [N][B]([O])([N])[N].[N]\nN (2c) O1[Sr][N]2([Sr]1)B1[Sr]B2[Sr]1.[O]", "cif_p1": "data_SrBN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBN2O\n_chemical_formula_sum 'Sr1 B1 N2 O1'\n_cell_volume 51.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.99 0.0 0.0 1.0\n B B1 1 0.59 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BN2OSr", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSr\n0.99 0.00 0.00\nB\n0.59 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.613, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11736", "zmatrix": "Zn\nSb 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Sb].[Sb]\nN (1c) [Sb][N][Sb]\nSb (1d) [N][Sb]([O])[N].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_ZnSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSbNOF\n_chemical_formula_sum 'Zn1 Sb1 N1 O1 F1'\n_cell_volume 72.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSbZn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZn\n0.00 0.00 0.00\nSb\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.752, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11739", "zmatrix": "Si\nSn 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Sn].[Sn]\nO (1c) [Sn]O[Sn]\nSn (1d) [O][Sn](F)([O])[O].[O].[F]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_SiSnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiSnO2F\n_chemical_formula_sum 'Si1 Sn1 O2 F1'\n_cell_volume 76.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SiSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSi\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8723786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11749", "zmatrix": "Rb\nZn 1 4.2\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbZnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.83\n_cell_length_b 4.83\n_cell_length_c 4.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbZnNOF\n_chemical_formula_sum 'Rb1 Zn1 N1 O1 F1'\n_cell_volume 112.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORbZn", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nRb\n0.50 0.50 0.50\nZn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.343, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11751", "zmatrix": "Ta\nAl 1 3.6\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nN 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Al]\nTa (1b) [N][Ta]([N])([N])([N])([N])[N]\nN (1b) [Ta][N][Ta]\nN (2c) [Ta][N][Ta]", "cif_p1": "data_TaAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAlN3\n_chemical_formula_sum 'Ta1 Al1 N3'\n_cell_volume 68.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlN3Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nAl\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7929999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11756", "zmatrix": "Mn\nCr 1 3.2\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Mn]\nN (1b) [Cr][N][Cr]\nO (1c) [Cr]O[Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr]([O])([O])([O])([O])[N]", "cif_p1": "data_MnCrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCrNO2\n_chemical_formula_sum 'Mn1 Cr1 N1 O2'\n_cell_volume 52.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrMnNO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMn\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.217, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11758", "zmatrix": "V\nOs 1 3.0\nS 2 2.3 1 53\nO 1 2.1 2 45 3 149\nO 2 2.2 3 65 4 96", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O][V]([S])([S])[O]\nS (1b) [O][Os@]12[V]3[S@@]42[V]1[Os@@]34[O]\nO (1c) [O][Os]1[V]2O[V]1[Os]2[O]\nO (1d) [O][Os](O[Os]([S])[S])[O]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]", "cif_p1": "data_VOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOsSO2\n_chemical_formula_sum 'V1 Os1 S1 O2'\n_cell_volume 75.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.67 0.0 0.0 1.0\n Os Os1 1 0.62 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.68 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n", "composition": "O2OsSV", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nV\n0.67 0.00 0.00\nOs\n0.62 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.68 0.50 0.00\nO\n0.09 0.50 0.50", "composition_energy": 0.447, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11759", "zmatrix": "Sr\nAg 1 3.6\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [N][Sr][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Ag][N][Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [N][Ag]([O])([O])([O])([O])[N]", "cif_p1": "data_SrAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAgNO2\n_chemical_formula_sum 'Sr1 Ag1 N1 O2'\n_cell_volume 73.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgNO2Sr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSr\n0.00 0.00 0.00\nAg\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.45999999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11760", "zmatrix": "Li\nHf 1 3.1\nN 1 1.8 2 54\nO 1 1.8 3 89 2 -45\nF 1 1.8 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) [Li]F.[Li]\nN (1c) [Li][N][Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[F].[F]", "cif_p1": "data_LiHfNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHfNOF\n_chemical_formula_sum 'Li1 Hf1 N1 O1 F1'\n_cell_volume 46.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Hf Hf0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfLiNO", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nLi\n0.51 0.50 0.50\nHf\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.276, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11782", "zmatrix": "Ca\nB 1 3.1\nS 2 2.1 1 64\nO 2 2.1 1 59 3 -100\nO 2 1.3 4 105 1 48", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [B]S1([B])[Ca]O[Ca]1.[O][Ca][O].[O][Ca][O].[O]\nO (1c) [Ca]1S[B]S[Ca]O1.[S][B][S].[O].[O]\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_CaBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBSO2\n_chemical_formula_sum 'Ca1 B1 S1 O2'\n_cell_volume 63.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.96 0.0 0.0 1.0\n B B1 1 0.64 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BCaO2S", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.96 0.00 0.00\nB\n0.64 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.812, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11786", "zmatrix": "Ta\nCo 1 3.6\nN 1 2.0 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Ta].[Ta]\nN (1c) [Ta][N][Ta]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCoNOF\n_chemical_formula_sum 'Ta1 Co1 N1 O1 F1'\n_cell_volume 68.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFNOTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.274, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11790", "zmatrix": "Y\nRe 1 3.7\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Re]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_YReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YReN3\n_chemical_formula_sum 'Y1 Re1 N3'\n_cell_volume 79.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3ReY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.34500000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11793", "zmatrix": "Rb\nRh 1 4.3\nS 1 2.5 2 54\nO 1 2.5 2 54 3 121\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Rh]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.0\n_cell_length_b 5.0\n_cell_length_c 5.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbRhSO2\n_chemical_formula_sum 'Rb1 Rh1 S1 O2'\n_cell_volume 125.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2RbRhS", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nRb\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.487, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11798", "zmatrix": "Li\nV 1 3.4\nN 2 1.9 1 54\nO 2 2.0 1 54 3 119\nF 2 1.9 1 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[V].[V]\nN (1c) [V][N][V]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_LiVNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiVNOF\n_chemical_formula_sum 'Li1 V1 N1 O1 F1'\n_cell_volume 58.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n V V1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNOV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLi\n0.00 0.00 0.00\nV\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22000000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11800", "zmatrix": "Al\nAs 1 3.3\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Al].[Al]\nN (1c) [Al][N][Al]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al](F)(F)([O])([O])[N]", "cif_p1": "data_AlAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAsNOF\n_chemical_formula_sum 'Al1 As1 N1 O1 F1'\n_cell_volume 54.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlAsFNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9930000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11806", "zmatrix": "Sn\nAs 1 3.8\nO 2 2.1 1 54\nO 2 1.8 3 92 1 135\nF 2 2.1 4 94 1 45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[As].[As]\nO (1c) [As]O[As]\nAs (1d) [O][As]([O])[O].[O].[F].[F]\nO (1d) [O][As].[As]", "cif_p1": "data_SnAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnAsO2F\n_chemical_formula_sum 'Sn1 As1 O2 F1'\n_cell_volume 78.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.01 0.0 0.0 1.0\n As As1 1 0.53 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFO2Sn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSn\n0.01 0.00 0.00\nAs\n0.53 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.046, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11807", "zmatrix": "Mg\nZr 1 3.7\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nN 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mg]\nZr (1b) [N][Zr]([N])([N])([N])([N])[N]\nN (1b) [Zr][N][Zr]\nN (2c) [Zr][N][Zr]", "cif_p1": "data_MgZrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgZrN3\n_chemical_formula_sum 'Mg1 Zr1 N3'\n_cell_volume 74.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MgN3Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMg\n0.00 0.00 0.00\nZr\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.387, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11811", "zmatrix": "Be\nOs 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nOs (1b) [N][Os]([O])([O])([N])([N])[N]\nO (1b) [Os]O[Os]\nN (2c) [Os][N][Os]", "cif_p1": "data_BeOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeOsN2O\n_chemical_formula_sum 'Be1 Os1 N2 O1'\n_cell_volume 58.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeN2OOs", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nBe\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.32, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11817", "zmatrix": "Al\nAg 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Ag].[Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [O][Ag](F)(F)([O])([O])[O]", "cif_p1": "data_AlAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAgO2F\n_chemical_formula_sum 'Al1 Ag1 O2 F1'\n_cell_volume 73.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgAlFO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAl\n0.00 0.00 0.00\nAg\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7110000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11828", "zmatrix": "Cs\nNb 1 3.8\nN 2 2.3 1 54\nO 3 2.3 1 48 2 91\nF 2 2.3 4 47 1 73", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb](F)(F)[N]\nF (1b) [O][Cs].[O][Cs].F[Nb].[Nb]\nN (1c) [Nb][N][Nb].[O][Cs].[O][Cs]\nO (1d) [Cs]O[Cs].[N].[N].[F].[F]\nCs (1d) [O][Cs].[N].[N].[O].[F].[F]", "cif_p1": "data_CsNbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNbNOF\n_chemical_formula_sum 'Cs1 Nb1 N1 O1 F1'\n_cell_volume 95.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.64 0.5 0.5 1.0\n Nb Nb0 1 0.2 0.0 0.0 1.0\n N N3 1 0.18 0.5 0.0 1.0\n O O4 1 0.13 0.5 0.5 1.0\n F F2 1 0.27 0.0 0.5 1.0\n", "composition": "CsFNNbO", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCs\n0.64 0.50 0.50\nNb\n0.20 0.00 0.00\nN\n0.18 0.50 0.00\nO\n0.13 0.50 0.50\nF\n0.27 0.00 0.50", "composition_energy": 0.283, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11833", "zmatrix": "Ga\nGa 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Ga].[Ga]\nN (1c) [Ga][N][Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [N][Ga]([O])[N].[O].[F].[F]", "cif_p1": "data_Ga2NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ga2NOF\n_chemical_formula_sum 'Ga2 N1 O1 F1'\n_cell_volume 64.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGa2NO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.00 0.00 0.00\nGa\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.0090000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11835", "zmatrix": "Co\nBi 1 3.1\nN 1 2.1 2 46\nN 1 2.1 2 46 3 154\nN 2 2.2 4 68 3 -70", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N][Co]([N])([N])[N]\nN (1b) [Bi][N][Bi]([N])[N].[N].[N]\nBi (1b) [N][Bi]([N])[N].[N].[N].[N]\nN (2c) [N][Bi][N]([Bi][N])([Co])[Co]", "cif_p1": "data_CoBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoBiN3\n_chemical_formula_sum 'Co1 Bi1 N3'\n_cell_volume 74.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.3 0.0 0.0 1.0\n Bi Bi1 1 0.53 0.5 0.5 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "BiCoN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCo\n0.30 0.00 0.00\nBi\n0.53 0.50 0.50\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.7389999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11836", "zmatrix": "La\nPd 1 3.5\nN 2 2.0 1 50\nN 2 2.0 1 50 3 134\nO 2 2.1 4 82 3 -83", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([O])([O])([O])([O])([N])([N])([N])([N])([N])([N])[N]\nPd (1b) [N][Pd]([O])([O])([N])([N])[N]\nO (1b) [Pd]O[Pd]\nN (2c) [La][N]12[Pd]O[La]2O[Pd]1", "cif_p1": "data_LaPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPdN2O\n_chemical_formula_sum 'La1 Pd1 N2 O1'\n_cell_volume 66.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.02 0.0 0.0 1.0\n Pd Pd1 1 0.53 0.5 0.5 1.0\n N N2 1 0.46 0.0 0.5 1.0\n N N3 1 0.46 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LaN2OPd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.02 0.00 0.00\nPd\n0.53 0.50 0.50\nN\n0.46 0.00 0.50\nN\n0.46 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11842", "zmatrix": "Ga\nSi 1 3.2\nS 2 2.2 1 67\nO 2 2.0 1 50 3 -111\nO 2 2.4 3 65 4 90", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [S][Ga][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Si]S([Ga])([Ga])[Si].[O].[O].[Ga].[Ga]\nO (1c) [Si]O[Si].[Ga].[Ga]\nO (1d) O=[Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_GaSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSiSO2\n_chemical_formula_sum 'Ga1 Si1 S1 O2'\n_cell_volume 65.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.94 0.0 0.0 1.0\n Si Si1 1 0.6 0.5 0.5 1.0\n S S2 1 0.36 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaO2SSi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.94 0.00 0.00\nSi\n0.60 0.50 0.50\nS\n0.36 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9443786407766992, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11846", "zmatrix": "Na\nY 1 3.3\nS 1 2.8 2 71\nO 1 2.2 2 44 3 -122\nO 1 2.1 3 52 4 98", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y]([S])([S])[O]\nS (1b) [Y]S[Y].[O][Na].[O][Na]\nO (1c) [O][Na].[O][Na].[O].[Y].[Y]\nO (1d) [Na]O[Na].[O].[O].[S].[S]\nNa (1d) [O][Na].[O].[O].[O].[S].[S]", "cif_p1": "data_NaYSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaYSO2\n_chemical_formula_sum 'Na1 Y1 S1 O2'\n_cell_volume 83.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.61 0.5 0.5 1.0\n Y Y0 1 0.85 0.0 0.0 1.0\n S S2 1 0.21 0.0 0.5 1.0\n O O3 1 0.7 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n", "composition": "NaO2SY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNa\n0.61 0.50 0.50\nY\n0.85 0.00 0.00\nS\n0.21 0.00 0.50\nO\n0.70 0.50 0.00\nO\n0.11 0.50 0.50", "composition_energy": 0.496, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11847", "zmatrix": "Al\nTe 1 3.4\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nF 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Al].[Al]\nO (1c) [Al]O[Al]\nO (1d) [Al]O[Al]\nAl (1d) [O][Al](F)(F)([O])([O])[O]", "cif_p1": "data_AlTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlTeO2F\n_chemical_formula_sum 'Al1 Te1 O2 F1'\n_cell_volume 60.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFO2Te", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.0730000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11848", "zmatrix": "Mg\nTe 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Mg].[Mg]\nN (1c) [Mg][N][Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg]F.[N].[N].[O].[F]", "cif_p1": "data_MgTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTeNOF\n_chemical_formula_sum 'Mg1 Te1 N1 O1 F1'\n_cell_volume 64.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgNOTe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6880000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11849", "zmatrix": "Fe\nBi 1 3.8\nS 1 2.2 2 45\nO 1 2.1 2 52 3 137\nO 1 2.3 3 74 2 53", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [S][Bi][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Fe]S([Fe][O])([Bi])[Bi]\nO (1c) [Fe]O[Fe].[Bi].[Bi]\nO (1d) [Fe]O[Fe]\nFe (1d) [O][Fe]([S])([S])([O])([O])[O]", "cif_p1": "data_FeBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeBiSO2\n_chemical_formula_sum 'Fe1 Bi1 S1 O2'\n_cell_volume 76.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.57 0.5 0.5 1.0\n Bi Bi0 1 0.02 0.0 0.0 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "BiFeO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nFe\n0.57 0.50 0.50\nBi\n0.02 0.00 0.00\nS\n0.42 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.925, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11850", "zmatrix": "Ga\nAg 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 122\nN 3 2.0 4 45 2 60", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N]\nN (1b) [Ag][N][Ag].[N].[N].[N].[N]\nAg (1b) [N][Ag][N].[N].[N].[N].[N]\nN (2c) [Ga][N][Ga].[N][Ag].[N][Ag]", "cif_p1": "data_GaAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAgN3\n_chemical_formula_sum 'Ga1 Ag1 N3'\n_cell_volume 65.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.26 0.0 0.0 1.0\n Ag Ag1 1 0.71 0.5 0.5 1.0\n N N2 1 0.26 0.0 0.5 1.0\n N N3 1 0.26 0.5 0.0 1.0\n N N4 1 0.2 0.5 0.5 1.0\n", "composition": "AgGaN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.26 0.00 0.00\nAg\n0.71 0.50 0.50\nN\n0.26 0.00 0.50\nN\n0.26 0.50 0.00\nN\n0.20 0.50 0.50", "composition_energy": 0.6579999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11854", "zmatrix": "V\nMo 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 46\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[V]\nO (1b) [Mo]O[Mo]\nMo (1b) [N][Mo]([O])([O])([N])([N])[N]\nN (2c) [Mo][N][Mo]", "cif_p1": "data_VMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VMoN2O\n_chemical_formula_sum 'V1 Mo1 N2 O1'\n_cell_volume 61.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 1.0 0.0 0.0 1.0\n Mo Mo1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoN2OV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n1.00 0.00 0.00\nMo\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.27, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11860", "zmatrix": "Cu\nAu 1 3.1\nN 1 2.1 2 49\nO 2 2.1 1 44 3 -164\nO 2 2.0 4 103 3 118", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N][Cu]([O])([O])[N]\nN (1b) [O][Au][N]([Au][O])([Cu])[Cu]\nO (1c) [O][Au]O[Au][O].[Cu].[Cu]\nO (1d) [Au]O[Au]([O])([O])([N])[N]\nAu (1d) [N][Au]([O])([O])([O])([O])[N]", "cif_p1": "data_CuAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAuNO2\n_chemical_formula_sum 'Cu1 Au1 N1 O2'\n_cell_volume 68.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.14 0.0 0.0 1.0\n Au Au1 1 0.42 0.5 0.5 1.0\n N N2 1 0.14 0.0 0.5 1.0\n O O3 1 0.3 0.5 0.0 1.0\n O O4 1 0.9 0.5 0.5 1.0\n", "composition": "AuCuNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCu\n0.14 0.00 0.00\nAu\n0.42 0.50 0.50\nN\n0.14 0.00 0.50\nO\n0.30 0.50 0.00\nO\n0.90 0.50 0.50", "composition_energy": 0.23299999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11861", "zmatrix": "Zn\nCr 1 3.4\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Cr].[Cr]\nN (1c) [Cr][N][Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr](F)(F)([O])([O])[N]", "cif_p1": "data_ZnCrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCrNOF\n_chemical_formula_sum 'Zn1 Cr1 N1 O1 F1'\n_cell_volume 57.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNOZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.00 0.00 0.00\nCr\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.318, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11863", "zmatrix": "Ti\nBi 1 3.3\nN 1 2.0 2 47\nN 1 2.0 2 47 3 147\nO 1 1.8 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nTi (1b) [N][Ti]([O])([O])([N])([N])[N]\nO (1b) [Ti]O[Ti]\nN (2c) [O][Ti][N]([Ti][O])([Bi])[Bi]", "cif_p1": "data_TiBiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiBiN2O\n_chemical_formula_sum 'Ti1 Bi1 N2 O1'\n_cell_volume 65.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.49 0.5 0.5 1.0\n Bi Bi0 1 0.08 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "BiN2OTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.49 0.50 0.50\nBi\n0.08 0.00 0.00\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.7330000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11866", "zmatrix": "In\nGe 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[In]\nO (1b) [Ge]O[Ge]\nGe (1b) [N][Ge]([O])([N])[N].[N].[O]\nN (2c) [Ge][N][Ge]", "cif_p1": "data_InGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InGeN2O\n_chemical_formula_sum 'In1 Ge1 N2 O1'\n_cell_volume 57.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeInN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIn\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.176, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11868", "zmatrix": "Ti\nIn 1 3.4\nS 1 2.3 2 66\nO 1 2.2 2 52 3 -110\nO 1 1.7 4 91 2 54", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [S][In][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [In]S1([In])[Ti@]2([O])[In][Ti@]1([In]2)[O]\nO (1c) O1[Ti]2[In][Ti]1[In]2\nO (1d) O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])[O]", "cif_p1": "data_TiInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiInSO2\n_chemical_formula_sum 'Ti1 In1 S1 O2'\n_cell_volume 80.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.59 0.5 0.5 1.0\n In In0 1 0.95 0.0 0.0 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "InO2STi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTi\n0.59 0.50 0.50\nIn\n0.95 0.00 0.00\nS\n0.38 0.00 0.50\nO\n0.58 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.01, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11881", "zmatrix": "Cr\nB 1 3.3\nN 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nF 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Cr].[Cr]\nN (1c) [Cr][N][Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr](F)(F)([O])([O])[N]", "cif_p1": "data_CrBNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrBNOF\n_chemical_formula_sum 'Cr1 B1 N1 O1 F1'\n_cell_volume 56.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BCrFNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.374, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11893", "zmatrix": "Be\nGa 1 2.8\nN 1 2.0 2 45\nN 1 2.0 2 45 3 171\nO 2 1.9 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [N][Be][N].[N].[N]\nO (1b) [N][Ga]([N])[N].[O][Ga].[N]\nGa (1b) [N][Ga]([O])[N].[N].[N].[O]\nN (2c) [O][Ga][N]([Ga][O])([Be])[Be]", "cif_p1": "data_BeGaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeGaN2O\n_chemical_formula_sum 'Be1 Ga1 N2 O1'\n_cell_volume 61.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.35 0.0 0.0 1.0\n Ga Ga1 1 0.45 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "BeGaN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nBe\n0.35 0.00 0.00\nGa\n0.45 0.50 0.50\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.698, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11897", "zmatrix": "Ir\nIr 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ir]\nN (1b) [Ir][N][Ir]\nO (1c) [Ir]O[Ir]\nO (1d) [Ir]O[Ir]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_Ir2NO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir2NO2\n_chemical_formula_sum 'Ir2 N1 O2'\n_cell_volume 60.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "Ir2NO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIr\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.335, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11899", "zmatrix": "Sb\nPd 1 3.5\nN 1 2.0 2 55\nN 1 2.0 3 90 2 -45\nN 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nPd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pd]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_SbPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPdN3\n_chemical_formula_sum 'Sb1 Pd1 N3'\n_cell_volume 65.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3PdSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.704, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11919", "zmatrix": "Ba\nNi 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -46\nO 2 2.0 3 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [Ni][N][Ni]\nO (1c) [Ni]O[Ni]\nNi (1d) [N][Ni]([O])([O])([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_BaNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNiNO2\n_chemical_formula_sum 'Ba1 Ni1 N1 O2'\n_cell_volume 61.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaNNiO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBa\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5680000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11920", "zmatrix": "Mg\nIn 1 3.7\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[In].[In]\nN (1c) [In][N][In]\nO (1d) [In]O[In]\nIn (1d) [O][In](F)F.[N].[N].[O]", "cif_p1": "data_MgInNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgInNOF\n_chemical_formula_sum 'Mg1 In1 N1 O1 F1'\n_cell_volume 76.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInMgNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nMg\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.889, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11925", "zmatrix": "Cs\nRh 1 4.1\nO 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nF 1 2.3 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Rh]\nF (1b) F[Cs].[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[F].[F]", "cif_p1": "data_CsRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsRhO2F\n_chemical_formula_sum 'Cs1 Rh1 O2 F1'\n_cell_volume 102.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFO2Rh", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCs\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.268, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11926", "zmatrix": "Sn\nGe 1 3.7\nS 1 2.4 2 41\nO 1 2.3 2 44 3 166\nO 1 2.5 3 68 4 76", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [S][Ge][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Sn]S([Sn][O])([Ge])[Ge]\nO (1c) [O][Sn]O[Sn][O].[Ge].[Ge]\nSn (1d) [O][Sn]([S])([O])[O].[O].[S]\nO (1d) [Sn]O[Sn]([S])[S]", "cif_p1": "data_SnGeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnGeSO2\n_chemical_formula_sum 'Sn1 Ge1 S1 O2'\n_cell_volume 88.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.57 0.5 0.5 1.0\n Ge Ge0 1 0.13 0.0 0.0 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GeO2SSn", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSn\n0.57 0.50 0.50\nGe\n0.13 0.00 0.00\nS\n0.37 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.34, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11934", "zmatrix": "Cu\nHg 1 3.7\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nN (1b) [Hg][N][Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg]([O])([O])([O])([O])[N]", "cif_p1": "data_CuHgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuHgNO2\n_chemical_formula_sum 'Cu1 Hg1 N1 O2'\n_cell_volume 76.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuHgNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCu\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.579, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11941", "zmatrix": "Na\nHf 1 3.6\nN 2 2.2 1 43\nN 2 2.2 1 43 3 157\nO 1 2.0 3 55 4 60", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [N][Hf]([N])([N])[N]\nO (1b) [Na]O[Na].[N].[N].[N].[N]\nNa (1b) [O][Na].[N].[N].[N].[N].[O]\nN (2c) [Hf]N=[Hf].[O][Na].[O][Na]", "cif_p1": "data_NaHfN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaHfN2O\n_chemical_formula_sum 'Na1 Hf1 N2 O1'\n_cell_volume 68.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.65 0.5 0.5 1.0\n Hf Hf0 1 0.12 0.0 0.0 1.0\n N N2 1 0.3 0.0 0.5 1.0\n N N3 1 0.3 0.5 0.0 1.0\n O O4 1 0.15 0.5 0.5 1.0\n", "composition": "HfN2NaO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.65 0.50 0.50\nHf\n0.12 0.00 0.00\nN\n0.30 0.00 0.50\nN\n0.30 0.50 0.00\nO\n0.15 0.50 0.50", "composition_energy": 0.3, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11943", "zmatrix": "Mn\nAg 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Ag].[Ag]\nN (1c) [Ag][N][Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [N][Ag](F)(F)([O])([O])[N]", "cif_p1": "data_MnAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAgNOF\n_chemical_formula_sum 'Mn1 Ag1 N1 O1 F1'\n_cell_volume 74.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFMnNO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMn\n0.00 0.00 0.00\nAg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22799999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11949", "zmatrix": "Zr\nBe 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Zr][N][Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrBeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrBeNO2\n_chemical_formula_sum 'Zr1 Be1 N1 O2'\n_cell_volume 70.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeNO2Zr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.51 0.50 0.50\nBe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.343, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11953", "zmatrix": "Sc\nHg 1 3.7\nN 1 2.1 2 55\nO 1 2.1 2 55 3 120\nF 1 2.1 3 90 4 90", "atoms_params": {}, "local_env": "Pmmm\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1d) F[Sc].[Sc]\nN (1f) [Sc][N][Sc]\nO (1g) [Sc]O[Sc]\nSc (1h) [N][Sc](F)(F)([O])([O])[N]", "cif_p1": "data_ScHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScHgNOF\n_chemical_formula_sum 'Sc1 Hg1 N1 O1 F1'\n_cell_volume 75.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNOSc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5830000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11959", "zmatrix": "Hf\nIn 1 3.7\nO 1 2.1 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.1 2 54 4 119", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) F[Hf].[Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [O][Hf](F)(F)([O])([O])[O]", "cif_p1": "data_HfInO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfInO2F\n_chemical_formula_sum 'Hf1 In1 O2 F1'\n_cell_volume 77.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfInO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.51 0.50 0.50\nIn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.841, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11962", "zmatrix": "Sr\nB 1 3.4\nO 2 2.3 1 47\nO 2 2.3 1 47 3 153\nO 1 2.3 4 69 3 -70", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[O].[O].[O].[O]\nO (1b) [O][Sr]O[Sr].[O].[O].[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (2c) [O][Sr]O[Sr][O].[B].[B]", "cif_p1": "data_SrBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBO3\n_chemical_formula_sum 'Sr1 B1 O3'\n_cell_volume 96.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n B B0 1 0.3 0.0 0.0 1.0\n O O2 1 0.31 0.0 0.5 1.0\n O O3 1 0.31 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BO3Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.50 0.50 0.50\nB\n0.30 0.00 0.00\nO\n0.31 0.00 0.50\nO\n0.31 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.595, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11970", "zmatrix": "K\nIn 1 3.8\nN 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nO 2 2.2 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [In][N][In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [O][In]([O])[O].[N].[N].[O]", "cif_p1": "data_KInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KInNO2\n_chemical_formula_sum 'K1 In1 N1 O2'\n_cell_volume 81.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InKNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8230000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11974", "zmatrix": "Rb\nOs 1 3.9\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbOsNOF\n_chemical_formula_sum 'Rb1 Os1 N1 O1 F1'\n_cell_volume 92.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOOsRb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.256, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11980", "zmatrix": "Ga\nAu 1 3.5\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nAu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Au]\nO (1c) [Ga]O[Ga]\nGa (1d) [N][Ga]([O])[N].[N].[N].[O]\nN (2e) [Ga][N][Ga]", "cif_p1": "data_GaAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAuN2O\n_chemical_formula_sum 'Ga1 Au1 N2 O1'\n_cell_volume 64.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuGaN2O", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6519999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11981", "zmatrix": "Cs\nHg 1 4.2\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Cs].[Cs]\nN (1c) [Cs][N][Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[F].[F]", "cif_p1": "data_CsHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84\n_cell_length_b 4.84\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHgNOF\n_chemical_formula_sum 'Cs1 Hg1 N1 O1 F1'\n_cell_volume 113.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFHgNO", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.609, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11985", "zmatrix": "Ta\nCd 1 3.6\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Ta].[Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaCdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCdO2F\n_chemical_formula_sum 'Ta1 Cd1 O2 F1'\n_cell_volume 73.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFO2Ta", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTa\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.479, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-11986", "zmatrix": "Li\nCr 1 2.9\nO 2 1.9 1 45\nO 2 1.9 1 45 3 159\nO 2 1.7 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li][O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Cr]O[Cr]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [O][Cr]O[Cr]([O])([Li])[Li]", "cif_p1": "data_LiCrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCrO3\n_chemical_formula_sum 'Li1 Cr1 O3'\n_cell_volume 52.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.23 0.0 0.0 1.0\n Cr Cr1 1 0.53 0.5 0.5 1.0\n O O2 1 0.45 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "CrLiO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.23 0.00 0.00\nCr\n0.53 0.50 0.50\nO\n0.45 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.22, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11987", "zmatrix": "La\nOs 1 3.5\nN 2 2.1 1 54\nN 2 2.1 1 54 3 122\nN 1 2.1 3 48 4 56", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N]\nN (1b) [La][N][La]([N])([N])([N])[N]\nLa (1b) [N][La]([N])([N])([N])([N])[N]\nN (2c) [N][La][N]([La][N])([Os])[Os]", "cif_p1": "data_LaOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaOsN3\n_chemical_formula_sum 'La1 Os1 N3'\n_cell_volume 70.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.76 0.5 0.5 1.0\n Os Os0 1 0.31 0.0 0.0 1.0\n N N2 1 0.3 0.0 0.5 1.0\n N N3 1 0.3 0.5 0.0 1.0\n N N4 1 0.26 0.5 0.5 1.0\n", "composition": "LaN3Os", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.76 0.50 0.50\nOs\n0.31 0.00 0.00\nN\n0.30 0.00 0.50\nN\n0.30 0.50 0.00\nN\n0.26 0.50 0.50", "composition_energy": 0.261, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11988", "zmatrix": "Mg\nBi 1 3.2\nN 1 2.2 2 44\nO 2 2.2 1 44 3 -180\nO 2 2.1 4 103 3 106", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [N][Mg][N].[O].[O]\nN (1b) [O][Bi][N]([Bi][O])([Mg])[Mg]\nO (1c) [O][Bi]O[Bi][O].[Mg].[Mg]\nO (1d) [N][Bi]([O])[O].[O][Bi].[N]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_MgBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgBiNO2\n_chemical_formula_sum 'Mg1 Bi1 N1 O2'\n_cell_volume 79.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.23 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BiMgNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nMg\n0.23 0.00 0.00\nBi\n0.50 0.50 0.50\nN\n0.35 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.8180000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11992", "zmatrix": "V\nGa 1 3.5\nS 2 2.2 1 42\nO 2 2.2 1 43 3 167\nO 2 2.4 3 72 4 74", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O][V]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [V]S([Ga])([Ga])[V].[O].[O]\nO (1c) [Ga]O[Ga].[O].[O].[V].[V]\nGa (1d) [O][Ga]([O])[O].[O].[S].[S]\nO (1d) [O][Ga].[Ga]", "cif_p1": "data_VGaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VGaSO2\n_chemical_formula_sum 'V1 Ga1 S1 O2'\n_cell_volume 76.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.15 0.0 0.0 1.0\n Ga Ga1 1 0.55 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaO2SV", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nV\n0.15 0.00 0.00\nGa\n0.55 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8250000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-11999", "zmatrix": "Cu\nIr 1 3.4\nN 1 1.9 2 54\nO 1 1.9 3 90 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Cu].[Cu]\nN (1c) [Cu][N][Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [N][Cu](F)(F)([O])([O])[N]", "cif_p1": "data_CuIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuIrNOF\n_chemical_formula_sum 'Cu1 Ir1 N1 O1 F1'\n_cell_volume 57.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.5 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFIrNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.50 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.257, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12016", "zmatrix": "Na\nMg 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Na]\nF (1b) F[Mg].[Mg]\nN (1c) [Mg][N][Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg]F.[N].[N].[O].[F]", "cif_p1": "data_NaMgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaMgNOF\n_chemical_formula_sum 'Na1 Mg1 N1 O1 F1'\n_cell_volume 69.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgNNaO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.32, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12032", "zmatrix": "La\nAu 1 3.6\nO 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nO (1b) [Au]O[Au]\nAu (1b) [O][Au]([O])([O])([O])([O])[O]\nO (2c) [Au]O[Au]", "cif_p1": "data_LaAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaAuO3\n_chemical_formula_sum 'La1 Au1 O3'\n_cell_volume 74.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuLaO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLa\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.236, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12039", "zmatrix": "Nb\nPb 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 55 3 121\nO 1 2.1 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nN (1b) [Nb][N][Nb]\nO (1c) [Nb]O[Nb]\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbPbNO2\n_chemical_formula_sum 'Nb1 Pb1 N1 O2'\n_cell_volume 71.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NNbO2Pb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.911, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12042", "zmatrix": "Ru\nRh 1 3.1\nN 2 2.0 1 44\nO 2 2.0 1 44 3 164\nO 2 2.1 3 76 4 78", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N][Ru]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Rh][N]([Rh][O])([Ru])[Ru]\nO (1c) [O][Rh]O[Rh][O].[Ru].[Ru]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]([O])([O])([N])[N]", "cif_p1": "data_RuRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuRhNO2\n_chemical_formula_sum 'Ru1 Rh1 N1 O2'\n_cell_volume 61.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.2 0.0 0.0 1.0\n Rh Rh1 1 0.55 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "NO2RhRu", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRu\n0.20 0.00 0.00\nRh\n0.55 0.50 0.50\nN\n0.42 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.298, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12046", "zmatrix": "Ta\nRh 1 3.5\nN 1 2.1 2 55\nO 1 2.1 3 89 2 -135\nF 1 2.1 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Rh]\nF (1b) F[Ta].[Ta]\nN (1c) [Ta][N][Ta]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaRhNOF\n_chemical_formula_sum 'Ta1 Rh1 N1 O1 F1'\n_cell_volume 69.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 1.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORhTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nRh\n1.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.313, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12049", "zmatrix": "Ge\nTe 1 3.4\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nO (1b) [Ge]O[Ge]\nGe (1b) [O][Ge]([O])([O])[O].[O].[O]\nO (2c) [Ge]O[Ge]", "cif_p1": "data_GeTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeTeO3\n_chemical_formula_sum 'Ge1 Te1 O3'\n_cell_volume 60.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeO3Te", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGe\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9570000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12055", "zmatrix": "Al\nPt 1 3.2\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [O][Al]([O])([O])([O])([O])[O]\nPt (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pt]\nO (3d) [Al]O[Al]", "cif_p1": "data_AlPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlPtO3\n_chemical_formula_sum 'Al1 Pt1 O3'\n_cell_volume 51.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlO3Pt", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nAl\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7650000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12058", "zmatrix": "Ti\nCo 1 2.9\nN 2 1.9 1 47\nO 2 1.9 1 46 3 152\nO 2 1.8 3 96 4 -98", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Co][N]([Co][O])([Ti])[Ti]\nO (1c) [O][Co@]12O[Co@]([Ti]1)([Ti]2)[O]\nO (1d) [Co]O[Co]([O])([O])([N])[N]\nCo (1d) [N][Co]([O])([O])([O])([O])[N]", "cif_p1": "data_TiCoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCoNO2\n_chemical_formula_sum 'Ti1 Co1 N1 O2'\n_cell_volume 51.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.11 0.0 0.0 1.0\n Co Co1 1 0.42 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "CoNO2Ti", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nTi\n0.11 0.00 0.00\nCo\n0.42 0.50 0.50\nN\n0.37 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.22, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12076", "zmatrix": "B\nSb 1 3.1\nN 1 1.8 2 55\nN 1 1.8 3 90 2 -45\nN 1 1.8 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N][Sb]([N])[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nB (1b) [N][B]([N])([N])[N].[N].[N]\nN (3c) [B][N][B]", "cif_p1": "data_BSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BSbN3\n_chemical_formula_sum 'B1 Sb1 N3'\n_cell_volume 44.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BN3Sb", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nB\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8359999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12077", "zmatrix": "Mg\nTi 1 2.9\nO 1 2.0 2 45\nO 1 2.0 2 45 3 -164\nO 1 1.9 3 100 4 100", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [O][Ti]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [O][Mg][O].O=[Mg].[O].[O]\nMg (1b) [O][Mg][O].[O].[O].[O].[O]\nO (2c) [O][Mg]O[Mg][O].[Ti].[Ti]", "cif_p1": "data_MgTiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTiO3\n_chemical_formula_sum 'Mg1 Ti1 O3'\n_cell_volume 57.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.54 0.5 0.5 1.0\n Ti Ti0 1 0.83 0.0 0.0 1.0\n O O2 1 0.63 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "MgO3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.54 0.50 0.50\nTi\n0.83 0.00 0.00\nO\n0.63 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.308, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12085", "zmatrix": "Ni\nTe 1 3.4\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Ni].[Ni]\nO (1c) [Ni]O[Ni]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_NiTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiTeO2F\n_chemical_formula_sum 'Ni1 Te1 O2 F1'\n_cell_volume 60.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNiO2Te", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5830000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12086", "zmatrix": "Mg\nB 1 3.0\nN 2 1.7 1 49\nO 2 1.7 1 49 3 135\nO 2 1.4 3 98 4 -100", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O][Mg][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [B][N]([Mg])([Mg])[B]\nO (1c) [Mg]1O[Mg]O1.[B]O[B]\nO (1d) [B][O]\nB (1d) [N][B]([O])([O])[N].[O]", "cif_p1": "data_MgBNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgBNO2\n_chemical_formula_sum 'Mg1 B1 N1 O2'\n_cell_volume 40.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.03 0.0 0.0 1.0\n B B1 1 0.56 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BMgNO2", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nMg\n0.03 0.00 0.00\nB\n0.56 0.50 0.50\nN\n0.48 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.48, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12095", "zmatrix": "Cs\nAg 1 3.9\nO 2 2.2 1 54\nO 2 2.3 3 88 1 -46\nF 2 2.2 3 90 4 91", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) F[Cs].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Ag][Cs].[Ag][Cs]\nO (1c) [Cs][Ag]O[Ag][Cs]\nO (1d) [Ag]O[Ag]\nAg (1d) [O][Ag](F)(F)([O])([O])[O]", "cif_p1": "data_CsAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAgO2F\n_chemical_formula_sum 'Cs1 Ag1 O2 F1'\n_cell_volume 90.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n Ag Ag1 1 0.52 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.52 0.0 0.5 1.0\n", "composition": "AgCsFO2", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.01 0.00 0.00\nAg\n0.52 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.52 0.00 0.50", "composition_energy": 0.251, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12100", "zmatrix": "In\nW 1 3.5\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[In]\nN (1b) [W][N][W].[In].[In]\nO (1c) [W]O[W].[In].[In]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_InWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InWNO2\n_chemical_formula_sum 'In1 W1 N1 O2'\n_cell_volume 67.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.02 0.0 0.0 1.0\n W W1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "InNO2W", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIn\n0.02 0.00 0.00\nW\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.855, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12102", "zmatrix": "Mg\nCr 1 3.1\nO 2 2.0 1 46\nO 2 1.9 3 99 1 118\nF 2 2.0 1 49 3 -147", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O][Mg][O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Cr]1[Mg][Cr][Mg]1\nO (1c) [O][Cr@]12O[Cr@]([Mg]1)([Mg]2)[O]\nO (1d) [Cr]O[Cr]([O])[O]\nCr (1d) [O][Cr](F)(F)([O])([O])[O]", "cif_p1": "data_MgCrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgCrO2F\n_chemical_formula_sum 'Mg1 Cr1 O2 F1'\n_cell_volume 59.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.15 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "CrFMgO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.15 0.00 0.00\nCr\n0.50 0.50 0.50\nO\n0.42 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.296, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12105", "zmatrix": "La\nW 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([O])([O])([O])([O])([N])([N])([N])([N])([N])([N])[N]\nW (1b) [N][W]([O])([O])([N])([N])[N]\nO (1b) [W]O[W]\nN (2c) [W][N][W]", "cif_p1": "data_LaWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaWN2O\n_chemical_formula_sum 'La1 W1 N2 O1'\n_cell_volume 66.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaN2OW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28200000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12108", "zmatrix": "Mn\nMo 1 3.0\nN 1 2.1 2 44\nN 1 2.1 2 44 3 177\nN 2 1.8 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N][Mn]([N])([N])[N]\nN (1b) [Mo][N][Mo]\nMo (1b) [N][Mo]([N])([N])([N])([N])[N]\nN (2c) [N][Mo][N]([Mo][N])([Mn])[Mn]", "cif_p1": "data_MnMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnMoN3\n_chemical_formula_sum 'Mn1 Mo1 N3'\n_cell_volume 65.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.26 0.0 0.0 1.0\n Mo Mo1 1 0.47 0.5 0.5 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n N N4 1 0.91 0.5 0.5 1.0\n", "composition": "MnMoN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.26 0.00 0.00\nMo\n0.47 0.50 0.50\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nN\n0.91 0.50 0.50", "composition_energy": 0.276, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12111", "zmatrix": "La\nCr 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La]([O])([O])([O])([O])([O])([O])([O])([O])([N])([N])[N]\nN (1b) [Cr][N][Cr]\nO (1c) [Cr]O[Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr]([O])([O])([O])([O])[N]", "cif_p1": "data_LaCrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCrNO2\n_chemical_formula_sum 'La1 Cr1 N1 O2'\n_cell_volume 59.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrLaNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLa\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.221, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12113", "zmatrix": "Re\nAu 1 3.2\nS 1 2.4 2 60\nO 1 2.2 2 44 3 136\nO 3 2.2 2 51 4 -81", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O][Re]([S])([S])[O]\nS (1b) [O][Au@]12[Re]3[S@]42[Re]1[Au@@]34[O]\nO (1c) [Re]O[Re].[O][Au].[O][Au]\nO (1d) [Au]O[Au]([S])([S])([O])[O]\nAu (1d) [O][Au]([S])([S])([O])([O])[O]", "cif_p1": "data_ReAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAuSO2\n_chemical_formula_sum 'Re1 Au1 S1 O2'\n_cell_volume 80.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.34 0.0 0.0 1.0\n Au Au1 1 0.53 0.5 0.5 1.0\n S S2 1 0.1 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AuO2ReS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRe\n0.34 0.00 0.00\nAu\n0.53 0.50 0.50\nS\n0.10 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.499, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12121", "zmatrix": "Hf\nPd 1 3.5\nS 2 2.3 1 45\nO 1 2.3 2 45 3 180\nO 1 1.9 4 101 3 112", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O][Pd]([S])([S])[O]\nS (1b) [O][Hf]S([Hf][O])([Pd])[Pd]\nO (1c) [O][Hf]O[Hf][O].[Pd].[Pd]\nO (1d) [Hf]O[Hf]\nHf (1d) [O][Hf]([S])([S])([O])([O])[O]", "cif_p1": "data_HfPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPdSO2\n_chemical_formula_sum 'Hf1 Pd1 S1 O2'\n_cell_volume 91.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.53 0.5 0.5 1.0\n Pd Pd0 1 0.23 0.0 0.0 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "HfO2PdS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nHf\n0.53 0.50 0.50\nPd\n0.23 0.00 0.00\nS\n0.33 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.514, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12123", "zmatrix": "Sn\nGe 1 3.8\nS 2 2.3 1 43\nO 2 2.2 1 45 3 152\nO 2 1.8 4 105 3 108", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [S][Sn][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Ge]S([Sn])([Sn])[Ge].[O].[O]\nO (1c) [Ge]O[Ge].[O].[O].[Sn].[Sn]\nO (1d) [O][Ge]\nGe (1d) [O][Ge]([S])([O])[O].[S]", "cif_p1": "data_SnGeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnGeSO2\n_chemical_formula_sum 'Sn1 Ge1 S1 O2'\n_cell_volume 81.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.07 0.0 0.0 1.0\n Ge Ge1 1 0.58 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "GeO2SSn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSn\n0.07 0.00 0.00\nGe\n0.58 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.45 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 1.34, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12126", "zmatrix": "La\nAs 1 3.6\nS 2 2.3 1 59\nO 2 2.3 1 47 3 -128\nO 2 1.8 4 83 1 60", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [As]S([La])([La])[As].[O].[O]\nO (1c) [O][As]1O[As]([La]1[La])[O]\nO (1d) [O][As]\nAs (1d) [O][As]([O])[O].[S].[S]", "cif_p1": "data_LaAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaAsSO2\n_chemical_formula_sum 'La1 As1 S1 O2'\n_cell_volume 92.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.91 0.0 0.0 1.0\n As As1 1 0.56 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "AsLaO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.91 0.00 0.00\nAs\n0.56 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.62 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.7200000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12129", "zmatrix": "Cu\nNi 1 3.2\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nO 1 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ni]\nO (1b) [Cu]O[Cu]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) [Cu][N][Cu]", "cif_p1": "data_CuNiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuNiN2O\n_chemical_formula_sum 'Cu1 Ni1 N2 O1'\n_cell_volume 51.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuN2NiO", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCu\n0.51 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.21800000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12136", "zmatrix": "Ba\nPb 1 4.0\nN 1 2.3 2 55\nN 1 2.3 2 55 3 120\nO 1 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pb]\nO (1b) [Ba]O[Ba]\nBa (1b) [N][Ba][O].[N].[N].[N].[O]\nN (2c) [Ba][N][Ba]", "cif_p1": "data_BaPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPbN2O\n_chemical_formula_sum 'Ba1 Pb1 N2 O1'\n_cell_volume 97.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaN2OPb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.225, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12147", "zmatrix": "Sc\nTl 1 3.6\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nSc (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sc]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_ScTlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTlN3\n_chemical_formula_sum 'Sc1 Tl1 N3'\n_cell_volume 74.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3ScTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.9059999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12152", "zmatrix": "Sr\nTe 1 4.1\nN 1 2.3 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [N][Sr][O].[N].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 4.7\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTeNOF\n_chemical_formula_sum 'Sr1 Te1 N1 O1 F1'\n_cell_volume 103.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSrTe", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.812, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12156", "zmatrix": "Co\nPb 1 3.3\nN 1 2.0 2 46\nN 1 2.0 2 46 3 145\nN 1 1.7 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N][Pb]([N])([N])[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Co][N][Co]\nCo (1b) [N][Co]([N])([N])([N])([N])[N]\nN (2c) [N][Co][N]([Co][N])([Pb])[Pb]", "cif_p1": "data_CoPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPbN3\n_chemical_formula_sum 'Co1 Pb1 N3'\n_cell_volume 58.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.55 0.5 0.5 1.0\n Pb Pb0 1 0.07 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "CoN3Pb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.55 0.50 0.50\nPb\n0.07 0.00 0.00\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.8839999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12163", "zmatrix": "Na\nLi 1 3.4\nN 2 1.9 1 54\nO 2 1.9 1 54 3 121\nO 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N][Na].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Li][N][Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[O].[O]", "cif_p1": "data_NaLiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLiNO2\n_chemical_formula_sum 'Na1 Li1 N1 O2'\n_cell_volume 58.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LiNNaO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.00 0.00 0.00\nLi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.244, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12164", "zmatrix": "Ag\nGe 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Ge].[Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [O][Ge](F)([O])[O].[O].[F]", "cif_p1": "data_AgGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgGeO2F\n_chemical_formula_sum 'Ag1 Ge1 O2 F1'\n_cell_volume 59.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFGeO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAg\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.585, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12165", "zmatrix": "Be\nRu 1 2.8\nN 1 1.8 2 47\nN 1 1.8 2 47 3 145\nO 1 1.6 3 97 4 -97", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [Be][N]([Ru])([Ru])[Be]", "cif_p1": "data_BeRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeRuN2O\n_chemical_formula_sum 'Be1 Ru1 N2 O1'\n_cell_volume 44.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.14 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BeN2ORu", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.51 0.50 0.50\nRu\n0.14 0.00 0.00\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.339, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12171", "zmatrix": "Ca\nMn 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N][Ca][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_CaMnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMnNOF\n_chemical_formula_sum 'Ca1 Mn1 N1 O1 F1'\n_cell_volume 61.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFMnNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCa\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.43, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12179", "zmatrix": "Rb\nRh 1 3.6\nS 2 2.3 1 62\nO 2 2.3 1 57 3 -107\nO 2 1.9 4 98 1 47", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [S][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [Rb]S([Rh])([Rh])[Rb].[O].[O]\nO (1c) [Rh]O[Rh]([Rb])[Rb].[O].[O]\nO (1d) O=[Rh].[Rh]\nRh (1d) [O][Rh]([S])([S])([O])[O].[O]", "cif_p1": "data_RbRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbRhSO2\n_chemical_formula_sum 'Rb1 Rh1 S1 O2'\n_cell_volume 90.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.97 0.0 0.0 1.0\n Rh Rh1 1 0.57 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2RbRhS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.97 0.00 0.00\nRh\n0.57 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.487, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12185", "zmatrix": "Ag\nPd 1 3.1\nN 2 2.1 1 44\nN 2 2.1 1 44 3 166\nO 2 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N][Ag]([N])([N])[N].[O].[O].[O].[O]\nPd (1b) [N][Pd]([O])([O])([N])([N])[N]\nO (1b) [Pd]O[Pd]([N])([N])([N])[N]\nN (2c) [O][Pd][N]([Pd][O])([Ag])[Ag]", "cif_p1": "data_AgPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgPdN2O\n_chemical_formula_sum 'Ag1 Pd1 N2 O1'\n_cell_volume 67.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.16 0.0 0.0 1.0\n Pd Pd1 1 0.47 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "AgN2OPd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.16 0.00 0.00\nPd\n0.47 0.50 0.50\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.28200000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12203", "zmatrix": "Ti\nSb 1 3.1\nN 2 2.1 1 44\nN 2 2.1 1 44 3 167\nO 2 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Sb]([N])[N].[O][Sb].[N]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nN (2c) [O][Sb][N]([Sb][O])([Ti])[Ti]", "cif_p1": "data_TiSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSbN2O\n_chemical_formula_sum 'Ti1 Sb1 N2 O1'\n_cell_volume 66.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.2 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "N2OSbTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.20 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.6640000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12211", "zmatrix": "Mg\nW 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nW (1b) [O][W]([O])([O])([O])([O])[O]\nO (1b) [W]O[W]\nO (2c) [W]O[W]", "cif_p1": "data_MgWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgWO3\n_chemical_formula_sum 'Mg1 W1 O3'\n_cell_volume 63.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgO3W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.358, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12214", "zmatrix": "K\nBi 1 3.9\nO 2 2.3 1 54\nO 2 2.3 1 54 3 119\nF 2 2.3 1 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[K]\nF (1b) F[Bi].[Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi](F)[O].[O].[O].[F]", "cif_p1": "data_KBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBiO2F\n_chemical_formula_sum 'K1 Bi1 O2 F1'\n_cell_volume 92.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFKO2", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.00 0.00 0.00\nBi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7230000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12219", "zmatrix": "Rb\nNb 1 4.2\nS 1 2.4 2 54\nO 1 2.4 2 54 3 121\nO 1 2.4 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Nb]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbNbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNbSO2\n_chemical_formula_sum 'Rb1 Nb1 S1 O2'\n_cell_volume 114.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Nb Nb0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "NbO2RbS", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nRb\n0.50 0.50 0.50\nNb\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.493, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12221", "zmatrix": "Sc\nHg 1 3.6\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Sc].[Sc]\nO (1c) [Sc]O[Sc]\nSc (1d) [O][Sc](F)(F)([O])([O])[O]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScHgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScHgO2F\n_chemical_formula_sum 'Sc1 Hg1 O2 F1'\n_cell_volume 73.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgO2Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5740000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12225", "zmatrix": "Ca\nIn 1 3.8\nN 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[In]\nN (1b) [Ca][N][Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [N][Ca][O].[N].[O].[O].[O]", "cif_p1": "data_CaInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaInNO2\n_chemical_formula_sum 'Ca1 In1 N1 O2'\n_cell_volume 82.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaInNO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.026, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12231", "zmatrix": "Cs\nRh 1 4.1\nN 1 2.4 2 55\nO 1 2.4 3 90 2 -45\nF 1 2.4 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Rh]\nF (1b) F[Cs].[Cs]\nN (1c) [Cs][N][Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[F].[F]", "cif_p1": "data_CsRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 4.74\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsRhNOF\n_chemical_formula_sum 'Cs1 Rh1 N1 O1 F1'\n_cell_volume 106.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFNORh", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCs\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.277, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12239", "zmatrix": "Ca\nTi 1 3.7\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca]F.[O].[O].[O].[F]", "cif_p1": "data_CaTiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTiO2F\n_chemical_formula_sum 'Ca1 Ti1 O2 F1'\n_cell_volume 79.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Ti Ti0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFO2Ti", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.51 0.50 0.50\nTi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.425, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12251", "zmatrix": "Ag\nSn 1 3.3\nS 1 2.9 2 70\nO 1 2.2 2 45 3 -121\nO 1 2.2 3 51 4 96", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O][Sn]([S])([S])[O]\nS (1b) [O][Ag]S([Ag][O])([Sn])[Sn]\nO (1c) [O][Ag]O[Ag][O].[Sn].[Sn]\nO (1d) [O][Ag](O[Ag]([S])[S])[O]\nAg (1d) [O][Ag]([S])([S])([O])([O])[O]", "cif_p1": "data_AgSnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgSnSO2\n_chemical_formula_sum 'Ag1 Sn1 S1 O2'\n_cell_volume 87.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.69 0.5 0.5 1.0\n Sn Sn0 1 0.9 0.0 0.0 1.0\n S S2 1 0.28 0.0 0.5 1.0\n O O3 1 0.76 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "AgO2SSn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nAg\n0.69 0.50 0.50\nSn\n0.90 0.00 0.00\nS\n0.28 0.00 0.50\nO\n0.76 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.9970000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12260", "zmatrix": "Ba\nMg 1 3.9\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nO 1 2.2 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mg]\nO (1c) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[N].[N].[O]\nN (2e) [Ba][N][Ba]", "cif_p1": "data_BaMgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaMgN2O\n_chemical_formula_sum 'Ba1 Mg1 N2 O1'\n_cell_volume 90.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaMgN2O", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.673, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12266", "zmatrix": "Tl\nPb 1 3.5\nO 2 2.2 1 45\nO 2 2.2 1 45 3 155\nO 2 2.3 4 78 3 -78", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O][Tl]([O])[O].[O].[O].[O].[O].[O]\nPb (1b) [O][Pb]([O])([O])[O].[O].[O]\nO (1b) [O][Pb]([O])([O])[O].[O][Pb]\nO (2c) [O][Pb]O[Pb][O].[Tl].[Tl]", "cif_p1": "data_TlPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPbO3\n_chemical_formula_sum 'Tl1 Pb1 O3'\n_cell_volume 84.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.18 0.0 0.0 1.0\n Pb Pb1 1 0.57 0.5 0.5 1.0\n O O2 1 0.46 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "O3PbTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.18 0.00 0.00\nPb\n0.57 0.50 0.50\nO\n0.46 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 1.5230000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12269", "zmatrix": "Ag\nPb 1 3.9\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Pb].[Pb]\nN (1c) [Pb][N][Pb]\nPb (1d) [N][Pb](F)(F)[O].[N].[O]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_AgPbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgPbNOF\n_chemical_formula_sum 'Ag1 Pb1 N1 O1 F1'\n_cell_volume 89.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFNOPb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nAg\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8780000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12270", "zmatrix": "Ba\nNi 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ni]O[Ni]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [Ni]O[Ni]", "cif_p1": "data_BaNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNiO3\n_chemical_formula_sum 'Ba1 Ni1 O3'\n_cell_volume 60.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaNiO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nBa\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5589999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12274", "zmatrix": "Y\nIn 1 3.9\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) F[Y].[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_YInO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YInO2F\n_chemical_formula_sum 'Y1 In1 O2 F1'\n_cell_volume 87.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInO2Y", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.50 0.50 0.50\nIn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.841, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12287", "zmatrix": "Al\nCo 1 2.8\nN 1 1.9 2 44\nN 1 1.9 2 44 3 176\nO 2 1.7 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nO (1b) [Co]O[Co]\nCo (1b) [N][Co]([O])([O])([N])([N])[N]\nN (2c) [O][Co][N]([Co][O])([Al])[Al]", "cif_p1": "data_AlCoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCoN2O\n_chemical_formula_sum 'Al1 Co1 N2 O1'\n_cell_volume 54.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.28 0.0 0.0 1.0\n Co Co1 1 0.51 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "AlCoN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.28 0.00 0.00\nCo\n0.51 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.7170000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12288", "zmatrix": "Ti\nIr 1 2.9\nN 2 2.0 1 46\nO 2 2.0 1 45 3 164\nO 1 1.7 4 103 3 108", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N][Ir]([O])([O])[N]\nN (1b) [O][Ti][N]([Ti][O])([Ir])[Ir]\nO (1c) [Ir]O[Ir].[O][Ti].[O][Ti]\nTi (1d) [N][Ti]([O])([O])([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiIrNO2\n_chemical_formula_sum 'Ti1 Ir1 N1 O2'\n_cell_volume 61.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.42 0.5 0.5 1.0\n Ir Ir0 1 0.24 0.0 0.0 1.0\n N N2 1 0.25 0.0 0.5 1.0\n O O3 1 0.3 0.5 0.0 1.0\n O O4 1 0.85 0.5 0.5 1.0\n", "composition": "IrNO2Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.42 0.50 0.50\nIr\n0.24 0.00 0.00\nN\n0.25 0.00 0.50\nO\n0.30 0.50 0.00\nO\n0.85 0.50 0.50", "composition_energy": 0.279, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12292", "zmatrix": "Cd\nRe 1 3.3\nN 2 2.0 1 54\nN 2 2.0 1 54 3 122\nO 2 2.0 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cd]\nRe (1b) [N][Re]([O])([O])([N])([N])[N]\nO (1b) [Re]O[Re]\nN (2c) [N]1[Re]2[Cd][Re]1[Cd]2", "cif_p1": "data_CdReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdReN2O\n_chemical_formula_sum 'Cd1 Re1 N2 O1'\n_cell_volume 60.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.02 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CdN2ORe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCd\n0.02 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.49200000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12294", "zmatrix": "In\nOs 1 3.2\nO 2 2.1 1 44\nO 2 2.1 1 44 3 172\nO 1 2.2 3 71 4 72", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [O][Os]([O])([O])[O]\nO (1b) [In]O[In]([O])[O].[O].[O]\nIn (1b) [O][In]([O])[O].[O].[O].[O]\nO (2c) [Os]O[Os].[O][In].[O][In]", "cif_p1": "data_InOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InOsO3\n_chemical_formula_sum 'In1 Os1 O3'\n_cell_volume 73.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.54 0.5 0.5 1.0\n Os Os0 1 0.25 0.0 0.0 1.0\n O O2 1 0.37 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "InO3Os", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.54 0.50 0.50\nOs\n0.25 0.00 0.00\nO\n0.37 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8160000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12295", "zmatrix": "Hf\nNi 1 3.0\nN 2 1.9 1 48\nO 2 1.9 1 48 3 143\nO 2 1.8 3 96 4 -97", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf]([O])([O])([O])([O])[N].[O].[O]\nN (1b) [Hf][N]12[Ni]O[Hf]2O[Ni]1\nO (1c) O1[Ni]O[Hf]O[Ni]1.[Hf]\nNi (1d) [N][Ni]([O])([O])([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_HfNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfNiNO2\n_chemical_formula_sum 'Hf1 Ni1 N1 O2'\n_cell_volume 51.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.11 0.0 0.0 1.0\n Ni Ni1 1 0.49 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "HfNNiO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nHf\n0.11 0.00 0.00\nNi\n0.49 0.50 0.50\nN\n0.44 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.276, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12297", "zmatrix": "Cs\nGe 1 3.8\nO 2 2.1 1 53\nO 2 1.8 3 93 1 135\nF 2 2.1 4 94 1 45", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) F[Cs].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Ge][Cs].[Ge][Cs]\nO (1c) [Ge]O[Ge]([Cs])[Cs]\nGe (1d) [O][Ge](F)([O])[O].[O].[F]\nO (1d) [O][Ge].[Ge]", "cif_p1": "data_CsGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsGeO2F\n_chemical_formula_sum 'Cs1 Ge1 O2 F1'\n_cell_volume 78.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n Ge Ge1 1 0.54 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFGeO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.01 0.00 0.00\nGe\n0.54 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5940000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12302", "zmatrix": "In\nB 1 3.1\nN 2 1.8 1 50\nN 2 1.8 1 50 3 132\nN 2 1.5 3 98 4 -97", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N][In]([N])[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [B][N]\nB (1b) [N][B]([N])([N])[N].[N]\nN (2c) [B][N]([In])([In])[B]", "cif_p1": "data_InBN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.58\n_cell_length_b 3.58\n_cell_length_c 3.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBN3\n_chemical_formula_sum 'In1 B1 N3'\n_cell_volume 45.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n B B1 1 0.52 0.5 0.5 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n N N4 1 0.94 0.5 0.5 1.0\n", "composition": "BInN3", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nIn\n0.00 0.00 0.00\nB\n0.52 0.50 0.50\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nN\n0.94 0.50 0.50", "composition_energy": 0.9859999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12303", "zmatrix": "B\nIr 1 3.1\nN 1 1.9 2 43\nO 1 1.4 3 108 2 118\nF 1 1.8 2 47 4 -72", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N][Ir](F)(F)[N].[O].[O].[O].[O]\nF (1b) [B]F.[B].[Ir].[Ir]\nN (1c) [B][N]([Ir])([Ir])[B].[O].[O]\nO (1d) [B]=O\nB (1d) [N][B](F)(F)[O].[N]", "cif_p1": "data_BIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BIrNOF\n_chemical_formula_sum 'B1 Ir1 N1 O1 F1'\n_cell_volume 48.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.57 0.5 0.5 1.0\n Ir Ir0 1 0.12 0.0 0.0 1.0\n N N3 1 0.41 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "BFIrNO", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nB\n0.57 0.50 0.50\nIr\n0.12 0.00 0.00\nN\n0.41 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.432, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12319", "zmatrix": "Al\nTe 1 3.6\nO 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.0 3 91 4 -91", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Al]\nTe (1b) [O][Te][O].[O].[O].[O].[O]\nO (1b) [Te]O[Te]\nO (2c) [Te]O[Te]", "cif_p1": "data_AlTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlTeO3\n_chemical_formula_sum 'Al1 Te1 O3'\n_cell_volume 71.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AlO3Te", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAl\n0.00 0.00 0.00\nTe\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 1.0830000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12321", "zmatrix": "Sn\nSb 1 3.7\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Sn].[Sn]\nO (1c) [Sn]O[Sn]\nSn (1d) [O][Sn](F)([O])[O].[O].[F]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_SnSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnSbO2F\n_chemical_formula_sum 'Sn1 Sb1 O2 F1'\n_cell_volume 80.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SbSn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSn\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.1860000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12335", "zmatrix": "Hg\nIr 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ir]\nN (1b) [Hg][N][Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg]([O])([O])([O])([O])[N]", "cif_p1": "data_HgIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgIrNO2\n_chemical_formula_sum 'Hg1 Ir1 N1 O2'\n_cell_volume 70.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.5 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgIrNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHg\n0.50 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.647, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12337", "zmatrix": "Na\nCu 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nO (1b) [Na]O[Na]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Na]O[Na]", "cif_p1": "data_NaCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCuO3\n_chemical_formula_sum 'Na1 Cu1 O3'\n_cell_volume 71.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CuNaO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.215, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12342", "zmatrix": "Mg\nNb 1 3.1\nN 2 2.1 1 44\nO 2 2.1 1 44 3 169\nO 2 1.9 3 100 4 -101", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O][Mg][O].[N].[N]\nN (1b) [O][Nb][N]([Nb][O])([Mg])[Mg]\nO (1c) [O][Nb]O[Nb][O].[Mg].[Mg]\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_MgNbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgNbNO2\n_chemical_formula_sum 'Mg1 Nb1 N1 O2'\n_cell_volume 69.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.24 0.0 0.0 1.0\n Nb Nb1 1 0.49 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "MgNNbO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.24 0.00 0.00\nNb\n0.49 0.50 0.50\nN\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.359, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12343", "zmatrix": "Sr\nSb 1 3.9\nO 2 2.2 1 54\nO 2 2.0 3 91 1 135\nF 2 2.2 4 92 1 45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sr]\nF (1b) F[Sb].[Sr].[Sr].[Sb]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb]([O])[O].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_SrSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSbO2F\n_chemical_formula_sum 'Sr1 Sb1 O2 F1'\n_cell_volume 90.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.01 0.0 0.0 1.0\n Sb Sb1 1 0.52 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SbSr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.01 0.00 0.00\nSb\n0.52 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8540000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12345", "zmatrix": "Tl\nSb 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Tl]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_TlSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlSbN3\n_chemical_formula_sum 'Tl1 Sb1 N3'\n_cell_volume 68.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3SbTl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTl\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.3359999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12349", "zmatrix": "La\nSi 1 3.5\nO 2 2.4 1 43\nO 2 2.4 1 43 3 -175\nO 1 2.2 4 107 3 -106", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [O].[O].[O].[O].[Si]\nO (1b) [La]O[La]([O])([O])([O])[O]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [O][La]O[La][O].[Si].[Si]", "cif_p1": "data_LaSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSiO3\n_chemical_formula_sum 'La1 Si1 O3'\n_cell_volume 95.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.53 0.5 0.5 1.0\n Si Si0 1 0.8 0.0 0.0 1.0\n O O2 1 0.68 0.0 0.5 1.0\n O O3 1 0.68 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "LaO3Si", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLa\n0.53 0.50 0.50\nSi\n0.80 0.00 0.00\nO\n0.68 0.00 0.50\nO\n0.68 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.33237864077669904, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12353", "zmatrix": "Tl\nGa 1 3.9\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ga]\nTl (1b) [N][Tl]([O])[N].[N].[N].[O]\nO (1b) [Tl]O[Tl]\nN (2c) [Tl][N][Tl]", "cif_p1": "data_TlGaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlGaN2O\n_chemical_formula_sum 'Tl1 Ga1 N2 O1'\n_cell_volume 92.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaN2OTl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nTl\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.293, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12354", "zmatrix": "Hf\nIn 1 3.7\nN 1 2.1 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) F[Hf].[Hf]\nN (1c) [Hf][N][Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf](F)(F)([O])([O])[N]", "cif_p1": "data_HfInNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfInNOF\n_chemical_formula_sum 'Hf1 In1 N1 O1 F1'\n_cell_volume 77.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfInNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.51 0.50 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8500000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12357", "zmatrix": "Rb\nSr 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sr]\nF (1b) F[Rb].[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbSrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSrO2F\n_chemical_formula_sum 'Rb1 Sr1 O2 F1'\n_cell_volume 99.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Sr Sr0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RbSr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.51 0.50 0.50\nSr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.44499999999999995, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12363", "zmatrix": "Cr\nNi 1 2.8\nS 2 3.1 1 69\nO 2 2.0 1 45 3 -113\nO 2 1.9 3 40 4 90", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr]([S])([S])[O]\nS (1b) O1[Ni]23S4561[Cr]2[Ni]6([Cr]34)O5\nO (1c) O1[Ni]2[Cr][Ni]1[Cr]2\nNi (1d) [O][Ni]1([O])([O])SOS1\nO (1d) [S][Ni]SO[Ni]", "cif_p1": "data_CrNiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrNiSO2\n_chemical_formula_sum 'Cr1 Ni1 S1 O2'\n_cell_volume 63.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.82 0.0 0.0 1.0\n Ni Ni1 1 0.73 0.5 0.5 1.0\n S S2 1 0.13 0.0 0.5 1.0\n O O3 1 0.73 0.5 0.0 1.0\n O O4 1 0.24 0.5 0.5 1.0\n", "composition": "CrNiO2S", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCr\n0.82 0.00 0.00\nNi\n0.73 0.50 0.50\nS\n0.13 0.00 0.50\nO\n0.73 0.50 0.00\nO\n0.24 0.50 0.50", "composition_energy": 0.42400000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12368", "zmatrix": "Sr\nAs 1 3.4\nO 2 2.3 1 46\nO 2 2.3 1 46 3 -156\nO 1 2.3 3 67 4 -69", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [O][As]([O])[O].[O]\nO (1b) [O][Sr]O[Sr].[O].[O].[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (2c) [As]O[As]([Sr][O])[Sr][O]", "cif_p1": "data_SrAsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAsO3\n_chemical_formula_sum 'Sr1 As1 O3'\n_cell_volume 91.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.14 0.5 0.5 1.0\n As As0 1 0.41 0.0 0.0 1.0\n O O2 1 0.35 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.64 0.5 0.5 1.0\n", "composition": "AsO3Sr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.14 0.50 0.50\nAs\n0.41 0.00 0.00\nO\n0.35 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.64 0.50 0.50", "composition_energy": 0.7240000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12376", "zmatrix": "K\nRb 1 4.0\nN 2 2.3 1 54\nO 2 2.3 1 54 3 121\nO 2 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[K]\nN (1b) [Rb][N][Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[N].[N].[O].[O].[O]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_KRbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRbNO2\n_chemical_formula_sum 'K1 Rb1 N1 O2'\n_cell_volume 99.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Rb Rb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KNO2Rb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.00 0.00 0.00\nRb\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.264, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12377", "zmatrix": "Ta\nCo 1 3.5\nN 1 2.0 2 55\nN 1 2.0 3 90 2 46\nN 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Co]\nTa (1b) [N][Ta]([N])([N])([N])([N])[N]\nN (1b) [Ta][N][Ta]\nN (2c) [Ta][N][Ta]", "cif_p1": "data_TaCoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCoN3\n_chemical_formula_sum 'Ta1 Co1 N3'\n_cell_volume 68.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Co Co0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CoN3Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nCo\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30200000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12380", "zmatrix": "Sc\nIn 1 3.3\nN 2 2.2 1 43\nN 2 2.2 1 43 3 175\nO 2 2.2 4 74 3 -75", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [In]O[In]([N])[N].[N].[N]\nIn (1b) [N][In]([O])[O].[N].[N].[N]\nN (2c) [O][In][N]([In][O])([Sc])[Sc]", "cif_p1": "data_ScInN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScInN2O\n_chemical_formula_sum 'Sc1 In1 N2 O1'\n_cell_volume 74.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.22 0.0 0.0 1.0\n In In1 1 0.54 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "InN2OSc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.22 0.00 0.00\nIn\n0.54 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.8160000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12381", "zmatrix": "Fe\nRh 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Rh].[Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [O][Rh](F)(F)([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_FeRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeRhO2F\n_chemical_formula_sum 'Fe1 Rh1 O2 F1'\n_cell_volume 62.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeO2Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.236, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12386", "zmatrix": "Tl\nSb 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Tl].[Tl]\nN (1c) [Tl][N][Tl]\nTl (1d) [N][Tl]([O])[N].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlSbNOF\n_chemical_formula_sum 'Tl1 Sb1 N1 O1 F1'\n_cell_volume 83.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSbTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.308, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12388", "zmatrix": "Zr\nRu 1 3.0\nN 2 2.1 1 46\nN 2 2.1 1 46 3 159\nN 1 2.0 3 107 4 -106", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N]\nZr (1b) [N][Zr]([N])([N])([N])([N])[N]\nN (1b) [Zr][N][Zr]([N])([N])([N])[N]\nN (2c) [N][Zr][N]([Zr][N])([Ru])[Ru]", "cif_p1": "data_ZrRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrRuN3\n_chemical_formula_sum 'Zr1 Ru1 N3'\n_cell_volume 72.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.34 0.0 0.0 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "N3RuZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nRu\n0.34 0.00 0.00\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.332, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12390", "zmatrix": "Ni\nTe 1 3.4\nN 1 2.0 2 55\nO 1 1.9 3 90 2 -45\nF 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Ni].[Ni]\nN (1c) [Ni][N][Ni]\nNi (1d) [N][Ni](F)(F)([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_NiTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiTeNOF\n_chemical_formula_sum 'Ni1 Te1 N1 O1 F1'\n_cell_volume 59.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNiOTe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5920000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12396", "zmatrix": "Ba\nRe 1 4.0\nN 1 2.3 2 55\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nN (1b) [Ba][N][Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[O].[O]", "cif_p1": "data_BaReNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaReNO2\n_chemical_formula_sum 'Ba1 Re1 N1 O2'\n_cell_volume 95.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaNO2Re", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.619, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12400", "zmatrix": "Sc\nAl 1 3.3\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [N][Al]([N])([N])([N])([N])[N]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (3d) [Al][N][Al]", "cif_p1": "data_ScAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAlN3\n_chemical_formula_sum 'Sc1 Al1 N3'\n_cell_volume 53.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlN3Sc", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSc\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7309999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12406", "zmatrix": "Hf\nTl 1 3.6\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N][Hf]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_HfTlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTlN3\n_chemical_formula_sum 'Hf1 Tl1 N3'\n_cell_volume 69.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN3Tl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.9589999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12409", "zmatrix": "Nb\nAl 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Nb].[Nb]\nN (1c) [Nb][N][Nb]\nNb (1d) [N][Nb](F)(F)([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbAlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAlNOF\n_chemical_formula_sum 'Nb1 Al1 N1 O1 F1'\n_cell_volume 72.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.51 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFNNbO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.51 0.50 0.50\nAl\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7430000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12416", "zmatrix": "Zn\nGe 1 2.9\nN 2 2.0 1 44\nO 2 2.0 1 46 3 -163\nO 2 1.8 4 98 3 -101", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N][Zn]([O])([O])[N]\nN (1b) [O][Ge][N]([Ge][O])([Zn])[Zn]\nO (1c) [O][Ge]O[Ge][O].[Zn].[Zn]\nO (1d) [Ge]O[Ge]([N])[N]\nGe (1d) [N][Ge]([O])([O])[O].[N].[O]", "cif_p1": "data_ZnGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnGeNO2\n_chemical_formula_sum 'Zn1 Ge1 N1 O2'\n_cell_volume 58.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.83 0.0 0.0 1.0\n Ge Ge1 1 0.55 0.5 0.5 1.0\n N N2 1 0.65 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "GeNO2Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.83 0.00 0.00\nGe\n0.55 0.50 0.50\nN\n0.65 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.6920000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12418", "zmatrix": "Y\nTl 1 3.6\nO 2 2.4 1 42\nO 2 2.4 3 71 1 -70\nF 1 2.3 2 44 4 -82", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y](F)(F)[O]\nF (1b) [O][Tl][Y][Tl][O].F[Y]\nO (1c) [O][Tl]O[Tl][O].[Y].[Y]\nTl (1d) [O][Tl]([O])[O].[O].[F].[F]\nO (1d) [Tl]O[Tl]([O])[O].[F].[F]", "cif_p1": "data_YTlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTlO2F\n_chemical_formula_sum 'Y1 Tl1 O2 F1'\n_cell_volume 89.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.19 0.0 0.0 1.0\n Tl Tl1 1 0.55 0.5 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.32 0.0 0.5 1.0\n", "composition": "FO2TlY", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nY\n0.19 0.00 0.00\nTl\n0.55 0.50 0.50\nO\n0.38 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.32 0.00 0.50", "composition_energy": 0.9220000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12420", "zmatrix": "Ca\nRe 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nN (1b) [Ca][N][Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [N][Ca][O].[N].[O].[O].[O]", "cif_p1": "data_CaReNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaReNO2\n_chemical_formula_sum 'Ca1 Re1 N1 O2'\n_cell_volume 79.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaNO2Re", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.493, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12421", "zmatrix": "Li\nGa 1 2.9\nS 1 2.9 2 71\nO 1 2.0 2 46 3 -113\nO 1 1.9 3 44 4 92", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [O][Ga]([S])[O].[S]\nS (1b) [Ga]S(=O)(=O)[Ga]\nO (1c) [Li]O[Li].[Ga].[Ga]\nO (1d) [Li]SO[Li].[S]\nLi (1d) [Li][O].[O].[O].[O]", "cif_p1": "data_LiGaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGaSO2\n_chemical_formula_sum 'Li1 Ga1 S1 O2'\n_cell_volume 62.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.66 0.5 0.5 1.0\n Ga Ga0 1 0.81 0.0 0.0 1.0\n S S2 1 0.14 0.0 0.5 1.0\n O O3 1 0.68 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "GaLiO2S", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLi\n0.66 0.50 0.50\nGa\n0.81 0.00 0.00\nS\n0.14 0.00 0.50\nO\n0.68 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 0.8340000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12428", "zmatrix": "Zr\nNb 1 3.1\nS 2 2.5 1 52\nO 1 2.2 2 45 3 145\nO 2 2.5 3 63 4 93", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O][Zr]([S])([S])[O]\nS (1b) [O][Nb@]12[Zr]3[S@@]42[Zr]1[Nb@@]34[O]\nO (1c) [O][Nb]1[Zr]2O[Zr]1[Nb]2[O]\nO (1d) [Nb]O[Nb]([S])[S]\nNb (1d) [O][Nb]([S])([S])([O])([O])[O]", "cif_p1": "data_ZrNbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNbSO2\n_chemical_formula_sum 'Zr1 Nb1 S1 O2'\n_cell_volume 86.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.6 0.0 0.0 1.0\n Nb Nb1 1 0.58 0.5 0.5 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "NbO2SZr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nZr\n0.60 0.00 0.00\nNb\n0.58 0.50 0.50\nS\n0.32 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.522, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12430", "zmatrix": "Sn\nPd 1 3.7\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pd]\nSn (1b) [N][Sn]([N])([N])[N].[N].[N]\nN (1b) [Sn][N][Sn]\nN (2c) [Sn][N][Sn]", "cif_p1": "data_SnPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPdN3\n_chemical_formula_sum 'Sn1 Pd1 N3'\n_cell_volume 74.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3PdSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSn\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8219999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12434", "zmatrix": "Zn\nFe 1 3.0\nN 2 2.0 1 42\nO 2 1.9 1 50 3 156\nO 2 1.8 4 92 3 108", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N][Zn]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Fe][N]([Fe][O])([Zn])[Zn]\nO (1c) [O][Fe]O[Fe][O].[Zn].[Zn]\nO (1d) [Fe]O[Fe]([N])[N]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]", "cif_p1": "data_ZnFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnFeNO2\n_chemical_formula_sum 'Zn1 Fe1 N1 O2'\n_cell_volume 54.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.13 0.0 0.0 1.0\n Fe Fe1 1 0.47 0.5 0.5 1.0\n N N2 1 0.32 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "FeNO2Zn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.13 0.00 0.00\nFe\n0.47 0.50 0.50\nN\n0.32 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.326, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12439", "zmatrix": "Tl\nHg 1 3.8\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nN 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hg]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_TlHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlHgN3\n_chemical_formula_sum 'Tl1 Hg1 N3'\n_cell_volume 83.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3Tl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.2719999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12449", "zmatrix": "Sr\nAs 1 4.1\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [N][Sr][O].[N].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAsNOF\n_chemical_formula_sum 'Sr1 As1 N1 O1 F1'\n_cell_volume 101.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFNOSr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7230000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12450", "zmatrix": "Cd\nB 1 3.2\nO 2 1.8 1 49\nO 2 1.8 1 49 3 134\nO 2 1.4 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [O][Cd]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [B][O]\nB (1b) [O][B]([O])([O])[O].[O]\nO (2c) [B]O[B].[Cd].[Cd]", "cif_p1": "data_CdBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdBO3\n_chemical_formula_sum 'Cd1 B1 O3'\n_cell_volume 44.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n B B1 1 0.56 0.5 0.5 1.0\n O O2 1 0.47 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BCdO3", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCd\n0.00 0.00 0.00\nB\n0.56 0.50 0.50\nO\n0.47 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.5880000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12453", "zmatrix": "Hf\nSi 1 3.3\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 1 54 4 119", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) F[Si].[Si]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si](F)(F)([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_HfSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSiNOF\n_chemical_formula_sum 'Hf1 Si1 N1 O1 F1'\n_cell_volume 53.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfNOSi", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nHf\n0.00 0.00 0.00\nSi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.38637864077669903, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12457", "zmatrix": "Rb\nZn 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) F[Rb].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Zn].[Zn]\nO (1c) [Zn]O[Zn]\nZn (1d) [O][Zn](F)(F)([O])([O])[O]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_RbZnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbZnO2F\n_chemical_formula_sum 'Rb1 Zn1 O2 F1'\n_cell_volume 75.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RbZn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRb\n0.00 0.00 0.00\nZn\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.334, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12462", "zmatrix": "Bi\nAs 1 3.5\nN 2 2.2 1 46\nO 2 1.8 3 102 1 122\nF 2 2.1 1 51 4 -65", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N][Bi][N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][As]F.[O][As].[Bi].[Bi]\nN (1c) [As][N]([Bi])([Bi])[As].[O].[O]\nO (1d) [O][As]\nAs (1d) [O][As](F)F.[N].[N]", "cif_p1": "data_BiAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiAsNOF\n_chemical_formula_sum 'Bi1 As1 N1 O1 F1'\n_cell_volume 77.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.08 0.0 0.0 1.0\n As As1 1 0.51 0.5 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.92 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "AsBiFNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBi\n0.08 0.00 0.00\nAs\n0.51 0.50 0.50\nN\n0.40 0.50 0.00\nO\n0.92 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 1.006, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12469", "zmatrix": "Ca\nPd 1 3.8\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nO (1b) [Ca]O[Ca]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [Ca]O[Ca]", "cif_p1": "data_CaPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPdO3\n_chemical_formula_sum 'Ca1 Pd1 O3'\n_cell_volume 86.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CaO3Pd", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.46599999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12480", "zmatrix": "Al\nBi 1 3.2\nN 1 2.2 2 45\nN 1 2.2 2 45 3 166\nN 2 2.0 3 109 4 -108", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nN (1b) [Bi][N][Bi]([N])[N].[N].[N]\nBi (1b) [N][Bi]([N])[N].[N].[N].[N]\nN (2c) [N][Bi][N]([Bi][N])([Al])[Al]", "cif_p1": "data_AlBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBiN3\n_chemical_formula_sum 'Al1 Bi1 N3'\n_cell_volume 76.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.26 0.0 0.0 1.0\n Bi Bi1 1 0.51 0.5 0.5 1.0\n N N2 1 0.34 0.0 0.5 1.0\n N N3 1 0.34 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "AlBiN3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nAl\n0.26 0.00 0.00\nBi\n0.51 0.50 0.50\nN\n0.34 0.00 0.50\nN\n0.34 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 1.23, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12483", "zmatrix": "Y\nOs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nY (1a) [N][Y]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nOs (1b) [N][Os]([O])([O])([N])([N])[N]\nO (1b) [Os]O[Os]\nN (2c) [Os][N][Os]", "cif_p1": "data_YOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YOsN2O\n_chemical_formula_sum 'Y1 Os1 N2 O1'\n_cell_volume 61.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OOsY", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nY\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.307, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12487", "zmatrix": "Sr\nTe 1 4.1\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Sr].[Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [O][Sr]F.[O].[O].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 4.74\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTeO2F\n_chemical_formula_sum 'Sr1 Te1 O2 F1'\n_cell_volume 106.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SrTe", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8030000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12489", "zmatrix": "Te\nMo 1 3.3\nS 1 3.4 2 74\nO 1 2.3 2 44 3 -117\nO 3 2.2 1 48 4 -96", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O][Mo]([S])([S])[O]\nS (1b) [Mo]S[Mo].[O].[O]\nO (1c) [O][Te]O[Te][O].[Mo].[Mo]\nO (1d) [O][Te].[S].[S].[Te]\nTe (1d) [O][Te][O].[O].[O]", "cif_p1": "data_TeMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeMoSO2\n_chemical_formula_sum 'Te1 Mo1 S1 O2'\n_cell_volume 90.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.68 0.5 0.5 1.0\n Mo Mo0 1 0.85 0.0 0.0 1.0\n S S2 1 0.11 0.0 0.5 1.0\n O O3 1 0.75 0.5 0.0 1.0\n O O4 1 0.12 0.5 0.5 1.0\n", "composition": "MoO2STe", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nTe\n0.68 0.50 0.50\nMo\n0.85 0.00 0.00\nS\n0.11 0.00 0.50\nO\n0.75 0.50 0.00\nO\n0.12 0.50 0.50", "composition_energy": 0.8480000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12490", "zmatrix": "Nb\nRe 1 3.0\nN 2 2.0 1 47\nN 2 2.0 1 47 3 153\nO 1 1.8 3 109 4 -108", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [N][Re]([N])([N])[N]\nNb (1b) [N][Nb]([O])([O])([N])([N])[N]\nO (1b) [Nb]O[Nb]\nN (2c) [O][Nb][N]([Nb][O])([Re])[Re]", "cif_p1": "data_NbReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbReN2O\n_chemical_formula_sum 'Nb1 Re1 N2 O1'\n_cell_volume 67.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.34 0.0 0.0 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "N2NbORe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.51 0.50 0.50\nRe\n0.34 0.00 0.00\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.323, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12491", "zmatrix": "Fe\nOs 1 2.8\nN 2 2.0 1 45\nO 2 2.2 3 87 1 -93\nF 4 2.2 2 66 1 45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N][Fe][N].[F].[F]\nF (1b) [O][Os]1[Fe][Os]([Fe]1)([O])F\nN (1c) [O][Os@]12[Fe]3[N@@]42[Fe]1[Os@@]34[O]\nOs (1d) [N][Os](F)(F)([O])([O])[N]\nO (1d) [Os]O[Os](F)F", "cif_p1": "data_FeOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOsNOF\n_chemical_formula_sum 'Fe1 Os1 N1 O1 F1'\n_cell_volume 65.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.7 0.0 0.0 1.0\n Os Os1 1 0.7 0.5 0.5 1.0\n N N3 1 0.68 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n F F2 1 0.38 0.0 0.5 1.0\n", "composition": "FFeNOOs", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.70 0.00 0.00\nOs\n0.70 0.50 0.50\nN\n0.68 0.50 0.00\nO\n0.16 0.50 0.50\nF\n0.38 0.00 0.50", "composition_energy": 0.22899999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12492", "zmatrix": "K\nCr 1 3.4\nN 2 1.9 1 52\nO 2 1.9 1 53 3 126\nO 2 1.8 4 94 3 94", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N][K].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [K][N]([Cr])([Cr])[K]\nO (1c) [K][Cr]O[Cr][K]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr]([O])([O])([O])([O])[N]", "cif_p1": "data_KCrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KCrNO2\n_chemical_formula_sum 'K1 Cr1 N1 O2'\n_cell_volume 57.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.53 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CrKNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nCr\n0.53 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.239, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12504", "zmatrix": "Re\nTe 1 3.4\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nRe (1b) [O][Re]([O])([O])([O])([O])[O]\nO (1b) [Re]O[Re]\nO (2c) [Re]O[Re]", "cif_p1": "data_ReTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReTeO3\n_chemical_formula_sum 'Re1 Te1 O3'\n_cell_volume 62.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3ReTe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6440000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12507", "zmatrix": "Tl\nPt 1 3.3\nO 2 2.2 1 44\nO 2 2.2 1 44 3 168\nO 1 2.3 4 69 3 -71", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [O][Pt]([O])([O])[O]\nTl (1b) [O][Tl]([O])[O].[O].[O].[O]\nO (1b) [Tl]O[Tl]([O])[O].[O].[O]\nO (2c) [Pt]O[Pt].[O][Tl].[O][Tl]", "cif_p1": "data_TlPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPtO3\n_chemical_formula_sum 'Tl1 Pt1 O3'\n_cell_volume 77.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.54 0.5 0.5 1.0\n Pt Pt0 1 0.24 0.0 0.0 1.0\n O O2 1 0.35 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O3PtTl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.54 0.50 0.50\nPt\n0.24 0.00 0.00\nO\n0.35 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.9400000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12508", "zmatrix": "Na\nRe 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Re]\nNa (1b) [N][Na].[N].[N].[N].[N].[N]\nN (3c) [Na][N][Na]", "cif_p1": "data_NaReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaReN3\n_chemical_formula_sum 'Na1 Re1 N3'\n_cell_volume 60.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NaRe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30300000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12509", "zmatrix": "Zn\nAg 1 3.5\nN 1 2.0 2 55\nN 1 2.0 3 90 2 -45\nN 3 2.0 4 45 2 54", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N][Zn]([N])([N])[N]\nN (1b) [Ag][N][Ag].[N].[N].[N].[N]\nAg (1b) [N][Ag][N]\nN (2c) [Zn][N][Zn].[N].[N]", "cif_p1": "data_ZnAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnAgN3\n_chemical_formula_sum 'Zn1 Ag1 N3'\n_cell_volume 64.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.26 0.0 0.0 1.0\n Ag Ag1 1 0.77 0.5 0.5 1.0\n N N2 1 0.26 0.0 0.5 1.0\n N N3 1 0.26 0.5 0.0 1.0\n N N4 1 0.27 0.5 0.5 1.0\n", "composition": "AgN3Zn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.26 0.00 0.00\nAg\n0.77 0.50 0.50\nN\n0.26 0.00 0.50\nN\n0.26 0.50 0.00\nN\n0.27 0.50 0.50", "composition_energy": 0.36700000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12514", "zmatrix": "In\nBi 1 3.6\nN 1 2.1 2 55\nO 1 2.1 2 55 3 120\nO 1 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nBi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nN (1c) [In][N][In]\nIn (1d) [O][In]([O])[O].[N].[N].[O]\nO (2e) [In]O[In]", "cif_p1": "data_InBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InBiNO2\n_chemical_formula_sum 'In1 Bi1 N1 O2'\n_cell_volume 74.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiInNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.306, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12519", "zmatrix": "As\nPb 1 3.4\nN 1 2.0 2 48\nO 1 2.0 2 49 3 137\nO 1 1.8 4 97 3 98", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N][Pb]([O])([O])[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [O][As][N]([As][O])([Pb])[Pb]\nO (1c) [O][As]O[As][O].[Pb].[Pb]\nO (1d) [As]O[As]\nAs (1d) [O][As]([O])[O].[N].[N].[O]", "cif_p1": "data_AsPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPbNO2\n_chemical_formula_sum 'As1 Pb1 N1 O2'\n_cell_volume 62.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.53 0.5 0.5 1.0\n Pb Pb0 1 0.06 0.0 0.0 1.0\n N N2 1 0.46 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AsNO2Pb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAs\n0.53 0.50 0.50\nPb\n0.06 0.00 0.00\nN\n0.46 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 1.161, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12521", "zmatrix": "Re\nIr 1 3.6\nS 1 2.3 2 40\nO 1 2.1 2 60 3 143\nO 1 1.8 4 82 3 115", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [S][Ir][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Re]S([Re][O])([Ir])[Ir]\nO (1c) [O][Re]O[Re][O].[Ir].[Ir]\nRe (1d) [O][Re]([S])([S])([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReIrSO2\n_chemical_formula_sum 'Re1 Ir1 S1 O2'\n_cell_volume 71.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.55 0.5 0.5 1.0\n Ir Ir0 1 0.06 0.0 0.0 1.0\n S S2 1 0.31 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "IrO2ReS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRe\n0.55 0.50 0.50\nIr\n0.06 0.00 0.00\nS\n0.31 0.00 0.50\nO\n0.62 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.533, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12529", "zmatrix": "In\nAu 1 3.7\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) F[Au].[Au]\nN (1c) [Au][N][Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au](F)(F)([O])([O])[N]", "cif_p1": "data_InAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAuNOF\n_chemical_formula_sum 'In1 Au1 N1 O1 F1'\n_cell_volume 79.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFInNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8170000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12533", "zmatrix": "Rb\nLi 1 4.0\nS 2 2.3 1 54\nO 2 2.3 3 90 1 -44\nO 2 2.3 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Li]S[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[S].[S]", "cif_p1": "data_RbLiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbLiSO2\n_chemical_formula_sum 'Rb1 Li1 S1 O2'\n_cell_volume 93.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiO2RbS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.00 0.00 0.00\nLi\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.459, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12534", "zmatrix": "Ni\nAg 1 3.0\nN 2 3.2 1 84\nO 2 2.1 1 43 3 115\nO 2 1.9 3 39 4 -100", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N][Ni]([O])([O])[N]\nN (1b) [O][Ag][N]([Ag][O])([Ni])[Ni]\nO (1c) [O][Ag]O[Ag][O].[Ni].[Ni]\nO (1d) [Ag]O[Ag]([O])([O])([N])[N]\nAg (1d) [N][Ag]([O])([O])([O])([O])[N]", "cif_p1": "data_NiAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAgNO2\n_chemical_formula_sum 'Ni1 Ag1 N1 O2'\n_cell_volume 62.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.01 0.0 0.0 1.0\n Ag Ag1 1 0.3 0.5 0.5 1.0\n N N2 1 0.93 0.0 0.5 1.0\n O O3 1 0.16 0.5 0.0 1.0\n O O4 1 0.79 0.5 0.5 1.0\n", "composition": "AgNNiO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNi\n0.01 0.00 0.00\nAg\n0.30 0.50 0.50\nN\n0.93 0.00 0.50\nO\n0.16 0.50 0.00\nO\n0.79 0.50 0.50", "composition_energy": 0.24, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12537", "zmatrix": "Te\nAu 1 3.5\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Au]\nTe (1b) [N][Te][N].[N].[N].[N].[N]\nN (3c) [Te][N][Te]", "cif_p1": "data_TeAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeAuN3\n_chemical_formula_sum 'Te1 Au1 N3'\n_cell_volume 64.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AuN3Te", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTe\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6439999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12538", "zmatrix": "Ag\nB 1 2.9\nO 2 2.0 1 45\nO 2 2.0 1 45 3 170\nO 1 2.0 3 102 4 -101", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[O].[O].[O].[O]\nO (1b) [Ag]O[Ag]([O])([O])([O])[O]\nAg (1b) [O][Ag]([O])([O])([O])([O])[O]\nO (2c) [O][Ag]O[Ag][O].[B].[B]", "cif_p1": "data_AgBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBO3\n_chemical_formula_sum 'Ag1 B1 O3'\n_cell_volume 65.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.47 0.5 0.5 1.0\n B B0 1 0.33 0.0 0.0 1.0\n O O2 1 0.36 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "AgBO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAg\n0.47 0.50 0.50\nB\n0.33 0.00 0.00\nO\n0.36 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.396, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12539", "zmatrix": "Ba\nY 1 3.9\nN 2 2.3 1 55\nN 2 2.3 1 55 3 120\nN 2 2.3 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_BaYN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaYN3\n_chemical_formula_sum 'Ba1 Y1 N3'\n_cell_volume 94.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Y Y1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaN3Y", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.00 0.00 0.00\nY\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.643, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12542", "zmatrix": "Be\nB 1 2.5\nN 1 1.7 2 44\nN 1 1.7 2 44 3 173\nO 2 1.4 3 105 4 -105", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [N][Be][N].[N].[N]\nO (1b) [B][O]\nB (1b) [N][B]([O])([N])[N].[N]\nN (2c) [Be][N]([B])([B])[Be].[O].[O]", "cif_p1": "data_BeBN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.44\n_cell_length_b 3.44\n_cell_length_c 3.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeBN2O\n_chemical_formula_sum 'Be1 B1 N2 O1'\n_cell_volume 40.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.29 0.0 0.0 1.0\n B B1 1 0.52 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "BBeN2O", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nBe\n0.29 0.00 0.00\nB\n0.52 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.463, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12550", "zmatrix": "Ta\nV 1 3.3\nN 2 1.9 1 55\nO 2 1.9 1 55 3 -119\nO 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [V][N][V]\nO (1c) [V]O[V]\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_TaVNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaVNO2\n_chemical_formula_sum 'Ta1 V1 N1 O2'\n_cell_volume 54.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 1.0 0.0 0.0 1.0\n V V1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2TaV", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nTa\n1.00 0.00 0.00\nV\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28600000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12556", "zmatrix": "Li\nFe 1 3.2\nN 2 1.9 1 45\nN 2 1.9 1 45 3 152\nN 2 1.6 3 105 4 -105", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Fe][N][Fe]\nFe (1b) [N][Fe]([N])([N])([N])([N])[N]\nN (2c) [N][Fe][N]([Fe][N])([Li])[Li]", "cif_p1": "data_LiFeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeN3\n_chemical_formula_sum 'Li1 Fe1 N3'\n_cell_volume 50.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.08 0.0 0.0 1.0\n Fe Fe1 1 0.57 0.5 0.5 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "FeLiN3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.08 0.00 0.00\nFe\n0.57 0.50 0.50\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.24500000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12561", "zmatrix": "Ag\nAg 1 3.2\nS 2 3.3 1 74\nO 2 2.2 1 45 3 -114\nO 2 2.1 3 42 4 94", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O][Ag]([S])([S])[O]\nS (1b) [Ag]S[Ag].[O].[O]\nO (1c) [O][Ag@]12O[Ag@]([Ag]1)([Ag]2)[O]\nO (1d) [Ag]O[Ag].[S].[S]\nAg (1d) [O][Ag]([O])([O])[O]", "cif_p1": "data_Ag2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ag2SO2\n_chemical_formula_sum 'Ag2 S1 O2'\n_cell_volume 84.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.9 0.0 0.0 1.0\n Ag Ag1 1 0.72 0.5 0.5 1.0\n S S2 1 0.17 0.0 0.5 1.0\n O O3 1 0.77 0.5 0.0 1.0\n O O4 1 0.24 0.5 0.5 1.0\n", "composition": "Ag2O2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nAg\n0.90 0.00 0.00\nAg\n0.72 0.50 0.50\nS\n0.17 0.00 0.50\nO\n0.77 0.50 0.00\nO\n0.24 0.50 0.50", "composition_energy": 0.466, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12570", "zmatrix": "Ir\nW 1 3.6\nS 1 2.3 2 40\nO 2 2.1 1 54 3 151\nO 2 1.8 4 89 3 115", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [S][Ir][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][W]S([W][O])([Ir])[Ir]\nO (1c) [O][W]O[W][O].[Ir].[Ir]\nW (1d) [O][W]([S])([S])([O])([O])[O]\nO (1d) [W]O[W]", "cif_p1": "data_IrWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrWSO2\n_chemical_formula_sum 'Ir1 W1 S1 O2'\n_cell_volume 77.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.09 0.0 0.0 1.0\n W W1 1 0.55 0.5 0.5 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "IrO2SW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIr\n0.09 0.00 0.00\nW\n0.55 0.50 0.50\nS\n0.32 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.534, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12579", "zmatrix": "Na\nSi 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Na].[Na]\nN (1c) [Na][N][Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[N].[N].[O].[F].[F]", "cif_p1": "data_NaSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSiNOF\n_chemical_formula_sum 'Na1 Si1 N1 O1 F1'\n_cell_volume 73.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNaOSi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.34437864077669905, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12581", "zmatrix": "Sr\nCu 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nN 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Cu][N][Cu]\nCu (1b) [N][Cu]([N])([N])([N])([N])[N]\nN (2c) [Cu][N][Cu]", "cif_p1": "data_SrCuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuN3\n_chemical_formula_sum 'Sr1 Cu1 N3'\n_cell_volume 63.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CuN3Sr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.447, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12584", "zmatrix": "Ni\nMo 1 3.3\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N][Mo]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ni].[Ni]\nN (1c) [Ni][N][Ni]\nNi (1d) [N][Ni](F)(F)([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_NiMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiMoNOF\n_chemical_formula_sum 'Ni1 Mo1 N1 O1 F1'\n_cell_volume 54.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNNiO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNi\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.25, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12598", "zmatrix": "Na\nBe 1 3.1\nN 2 1.8 1 54\nN 2 1.8 1 54 3 121\nO 2 1.8 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [N][Na].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [Be][N][Be]", "cif_p1": "data_NaBeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBeN2O\n_chemical_formula_sum 'Na1 Be1 N2 O1'\n_cell_volume 46.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeN2NaO", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nNa\n0.00 0.00 0.00\nBe\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.313, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12601", "zmatrix": "V\nGa 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[V]\nF (1b) F[Ga].[Ga]\nN (1c) [Ga][N][Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [N][Ga]([O])[N].[O].[F].[F]", "cif_p1": "data_VGaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VGaNOF\n_chemical_formula_sum 'V1 Ga1 N1 O1 F1'\n_cell_volume 60.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaNOV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6100000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12602", "zmatrix": "Sr\nV 1 3.5\nN 2 2.0 1 53\nN 2 2.0 1 53 3 125\nO 2 1.9 3 94 4 -94", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nV (1b) [N][V]([O])([O])([N])([N])[N]\nO (1b) [V]O[V]\nN (2c) [V][N]([Sr])([Sr])[V]", "cif_p1": "data_SrVN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrVN2O\n_chemical_formula_sum 'Sr1 V1 N2 O1'\n_cell_volume 61.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.01 0.0 0.0 1.0\n V V1 1 0.52 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "N2OSrV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSr\n0.01 0.00 0.00\nV\n0.52 0.50 0.50\nN\n0.49 0.00 0.50\nN\n0.49 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.449, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12615", "zmatrix": "Cr\nTe 1 3.3\nN 2 2.2 1 44\nO 2 1.9 3 103 1 109\nF 2 2.2 1 49 4 -68", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N][Cr][N].[F].[F]\nF (1b) [O][Te]F.[O][Te].[Cr].[Cr]\nN (1c) [O][Te][N]([Te][O])([Cr])[Cr]\nTe (1d) [O][Te]F.[N].[N].[O].[F]\nO (1d) [Te]O[Te]", "cif_p1": "data_CrTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrTeNOF\n_chemical_formula_sum 'Cr1 Te1 N1 O1 F1'\n_cell_volume 82.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.22 0.0 0.0 1.0\n Te Te1 1 0.52 0.5 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.52 0.0 0.5 1.0\n", "composition": "CrFNOTe", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCr\n0.22 0.00 0.00\nTe\n0.52 0.50 0.50\nN\n0.40 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.52 0.00 0.50", "composition_energy": 0.5920000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12616", "zmatrix": "Rb\nSr 1 4.4\nS 1 2.5 2 54\nO 1 2.5 2 54 3 121\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Sr]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbSrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSrSO2\n_chemical_formula_sum 'Rb1 Sr1 S1 O2'\n_cell_volume 126.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Sr Sr0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2RbSSr", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nRb\n0.50 0.50 0.50\nSr\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.669, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12617", "zmatrix": "Na\nTa 1 3.2\nN 2 2.0 1 48\nO 1 2.1 2 42 3 -163\nO 1 2.0 3 56 4 74", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]([O])([O])[N]\nN (1b) [Ta][N][Ta].[O][Na].[O][Na]\nO (1c) [O][Na].[O][Na].[O].[Ta].[Ta]\nO (1d) [Na]O[Na].[N].[N].[O].[O]\nNa (1d) [O][Na].[N].[N].[O].[O].[O]", "cif_p1": "data_NaTaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTaNO2\n_chemical_formula_sum 'Na1 Ta1 N1 O2'\n_cell_volume 64.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.61 0.5 0.5 1.0\n Ta Ta0 1 0.22 0.0 0.0 1.0\n N N2 1 0.27 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "NNaO2Ta", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNa\n0.61 0.50 0.50\nTa\n0.22 0.00 0.00\nN\n0.27 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.3, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12623", "zmatrix": "Cs\nZn 1 4.1\nO 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Cs].[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[F].[F]", "cif_p1": "data_CsZnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsZnO2F\n_chemical_formula_sum 'Cs1 Zn1 O2 F1'\n_cell_volume 103.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFO2Zn", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCs\n0.50 0.50 0.50\nZn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.33899999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12629", "zmatrix": "Zn\nGa 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Zn].[Zn]\nO (1c) [Zn]O[Zn]\nZn (1d) [O][Zn](F)(F)([O])([O])[O]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZnGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnGaO2F\n_chemical_formula_sum 'Zn1 Ga1 O2 F1'\n_cell_volume 59.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaO2Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7090000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12634", "zmatrix": "V\nSi 1 3.0\nS 2 2.2 1 62\nO 2 2.0 1 48 3 -120\nO 2 2.4 3 66 4 92", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O][V]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Si]S([V])([V])([V])([V])[Si].[O].[O]\nO (1c) [O][Si@]12O[Si@]([V]1)([V]2)[O]\nO (1d) [O][Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_VSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSiSO2\n_chemical_formula_sum 'V1 Si1 S1 O2'\n_cell_volume 65.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.87 0.0 0.0 1.0\n Si Si1 1 0.61 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "O2SSiV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.87 0.00 0.00\nSi\n0.61 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.5453786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12637", "zmatrix": "Cs\nB 1 4.1\nO 1 2.3 2 55\nO 1 2.3 2 55 3 120\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Cs].[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[F].[F]", "cif_p1": "data_CsBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.68\n_cell_length_b 4.68\n_cell_length_c 4.68\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBO2F\n_chemical_formula_sum 'Cs1 B1 O2 F1'\n_cell_volume 102.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BCsFO2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCs\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.39499999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12647", "zmatrix": "Ta\nW 1 3.1\nS 2 2.4 1 52\nO 2 2.2 1 45 3 143\nO 1 2.5 3 61 4 88", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O][W]([S])([S])[O]\nS (1b) [O][Ta@]12[W]3[S@]42[W]1[Ta@@]34[O]\nO (1c) [W]O[W].O=[Ta].O=[Ta]\nTa (1d) [O][Ta]([S])([S])([O])([O])[O]\nO (1d) [Ta]O[Ta]([S])[S]", "cif_p1": "data_TaWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaWSO2\n_chemical_formula_sum 'Ta1 W1 S1 O2'\n_cell_volume 81.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.71 0.5 0.5 1.0\n W W0 1 0.68 0.0 0.0 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.69 0.5 0.0 1.0\n O O4 1 0.14 0.5 0.5 1.0\n", "composition": "O2STaW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTa\n0.71 0.50 0.50\nW\n0.68 0.00 0.00\nS\n0.43 0.00 0.50\nO\n0.69 0.50 0.00\nO\n0.14 0.50 0.50", "composition_energy": 0.542, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12648", "zmatrix": "Li\nRe 1 3.0\nN 1 1.7 2 55\nN 1 1.7 2 55 3 120\nN 1 1.7 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N][Re]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nLi (1b) [Li][N].[N].[N].[N].[N].[N]\nN (3c) [Li][N][Li]", "cif_p1": "data_LiReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.48\n_cell_length_b 3.48\n_cell_length_c 3.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiReN3\n_chemical_formula_sum 'Li1 Re1 N3'\n_cell_volume 42.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN3Re", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nLi\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29800000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12657", "zmatrix": "Rb\nOs 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) F[Rb].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Os].[Os]\nO (1c) [Os]O[Os]\nOs (1d) [O][Os](F)(F)([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_RbOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbOsO2F\n_chemical_formula_sum 'Rb1 Os1 O2 F1'\n_cell_volume 71.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2OsRb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.247, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12665", "zmatrix": "Ba\nSi 1 3.5\nS 2 2.3 1 63\nO 2 2.2 1 56 3 -108\nO 2 1.7 4 97 1 49", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Si]S1([Si])([Ba])([Ba])[Ba]O[Ba]1.[O]\nO (1c) O1[Si]2[Ba][Si]1[Ba]2\nO (1d) [O][Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_BaSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSiSO2\n_chemical_formula_sum 'Ba1 Si1 S1 O2'\n_cell_volume 81.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.97 0.0 0.0 1.0\n Si Si1 1 0.59 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BaO2SSi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.97 0.00 0.00\nSi\n0.59 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.893378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12669", "zmatrix": "Ti\nGa 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nN 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ga]\nTi (1b) [N][Ti]([N])([N])([N])([N])[N]\nN (1b) [Ti][N][Ti]\nN (2c) [Ti][N][Ti]", "cif_p1": "data_TiGaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaN3\n_chemical_formula_sum 'Ti1 Ga1 N3'\n_cell_volume 62.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GaN3Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.639, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12677", "zmatrix": "Zr\nNb 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zr]\nF (1b) F[Nb].[Nb]\nO (1c) [Nb]O[Nb]\nO (1d) [Nb]O[Nb]\nNb (1d) [O][Nb](F)(F)([O])([O])[O]", "cif_p1": "data_ZrNbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNbO2F\n_chemical_formula_sum 'Zr1 Nb1 O2 F1'\n_cell_volume 73.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNbO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.00 0.00 0.00\nNb\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.298, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12680", "zmatrix": "Sc\nFe 1 3.5\nO 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O]\nO (1b) [Sc]O[Sc]\nO (2c) [Sc]O[Sc]", "cif_p1": "data_ScFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScFeO3\n_chemical_formula_sum 'Sc1 Fe1 O3'\n_cell_volume 63.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeO3Sc", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.212, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12684", "zmatrix": "Ta\nRh 1 3.3\nS 2 2.2 1 45\nO 1 2.2 2 45 3 -180\nO 1 1.9 4 99 3 111", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O][Rh]([S])([S])[O]\nS (1b) [O][Ta]S([Ta][O])([Rh])[Rh]\nO (1c) [O][Ta](=O)O[Ta](=O)[O].[Rh].[Rh]\nTa (1d) [O][Ta]([S])([S])([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaRhSO2\n_chemical_formula_sum 'Ta1 Rh1 S1 O2'\n_cell_volume 86.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.53 0.5 0.5 1.0\n Rh Rh0 1 0.26 0.0 0.0 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "O2RhSTa", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTa\n0.53 0.50 0.50\nRh\n0.26 0.00 0.00\nS\n0.34 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.528, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12695", "zmatrix": "Re\nAu 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Au].[Au]\nN (1c) [Au][N][Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au](F)(F)([O])([O])[N]", "cif_p1": "data_ReAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAuNOF\n_chemical_formula_sum 'Re1 Au1 N1 O1 F1'\n_cell_volume 76.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFNORe", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRe\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12717", "zmatrix": "Y\nPt 1 3.5\nN 2 2.1 1 48\nO 2 2.2 3 81 1 -54\nF 1 2.2 4 50 2 63", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y](F)(F)([O])([O])[N].[O].[O]\nF (1b) F[Y](O[Pt])O[Pt][Y]\nN (1c) O1[Y][N]2([Pt]1)[Y]O[Pt]2\nPt (1d) [N][Pt]([O])([O])[N].[F].[F]\nO (1d) [Pt]O[Pt].[F].[F]", "cif_p1": "data_YPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YPtNOF\n_chemical_formula_sum 'Y1 Pt1 N1 O1 F1'\n_cell_volume 73.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.22 0.0 0.0 1.0\n Pt Pt1 1 0.68 0.5 0.5 1.0\n N N3 1 0.6 0.5 0.0 1.0\n O O4 1 0.15 0.5 0.5 1.0\n F F2 1 0.36 0.0 0.5 1.0\n", "composition": "FNOPtY", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nY\n0.22 0.00 0.00\nPt\n0.68 0.50 0.50\nN\n0.60 0.50 0.00\nO\n0.15 0.50 0.50\nF\n0.36 0.00 0.50", "composition_energy": 0.331, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12726", "zmatrix": "Be\nRh 1 2.9\nN 1 1.9 2 46\nN 1 1.9 2 46 3 155\nN 2 1.7 3 111 4 -110", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [N][Be][N].[N].[N]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (1b) [Rh][N][Rh]\nN (2c) [N][Rh][N]([Rh][N])([Be])[Be]", "cif_p1": "data_BeRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeRhN3\n_chemical_formula_sum 'Be1 Rh1 N3'\n_cell_volume 57.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.31 0.0 0.0 1.0\n Rh Rh1 1 0.53 0.5 0.5 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n N N4 1 0.97 0.5 0.5 1.0\n", "composition": "BeN3Rh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nBe\n0.31 0.00 0.00\nRh\n0.53 0.50 0.50\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nN\n0.97 0.50 0.50", "composition_energy": 0.34500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12733", "zmatrix": "Cd\nMo 1 3.2\nN 2 2.1 1 49\nN 2 2.1 1 49 3 137\nO 1 2.2 3 58 4 62", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([N])([N])[N]\nO (1b) [Cd]O[Cd]([N])([N])([N])[N]\nCd (1b) [N][Cd]([O])([O])([N])([N])[N]\nN (2c) [O][Cd][N]([Cd][O])([Mo])[Mo]", "cif_p1": "data_CdMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdMoN2O\n_chemical_formula_sum 'Cd1 Mo1 N2 O1'\n_cell_volume 71.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.9 0.5 0.5 1.0\n Mo Mo0 1 0.58 0.0 0.0 1.0\n N N2 1 0.59 0.0 0.5 1.0\n N N3 1 0.59 0.5 0.0 1.0\n O O4 1 0.38 0.5 0.5 1.0\n", "composition": "CdMoN2O", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.90 0.50 0.50\nMo\n0.58 0.00 0.00\nN\n0.59 0.00 0.50\nN\n0.59 0.50 0.00\nO\n0.38 0.50 0.50", "composition_energy": 0.48200000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12735", "zmatrix": "K\nNi 1 3.7\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ni]\nN (1b) [K][N][K]\nK (1b) [N][K].[N].[N].[N].[N].[N]\nN (2c) [K][N][K]", "cif_p1": "data_KNiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KNiN3\n_chemical_formula_sum 'K1 Ni1 N3'\n_cell_volume 78.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "KN3Ni", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.257, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12750", "zmatrix": "K\nSn 1 4.0\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[K].[K]\nN (1c) [K][N][K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[F].[F]", "cif_p1": "data_KSnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSnNOF\n_chemical_formula_sum 'K1 Sn1 N1 O1 F1'\n_cell_volume 99.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKNOSn", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7810000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12759", "zmatrix": "Pb\nAu 1 3.5\nO 2 2.1 1 48\nO 2 2.1 1 48 3 142\nO 2 2.1 4 81 3 -81", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nO (1b) [Au]O[Au]([O])([O])([O])[O]\nAu (1b) [O][Au]([O])([O])([O])([O])[O]\nO (2c) [O][Au]O[Au][O].[Pb].[Pb]", "cif_p1": "data_PbAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbAuO3\n_chemical_formula_sum 'Pb1 Au1 O3'\n_cell_volume 73.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.08 0.0 0.0 1.0\n Au Au1 1 0.52 0.5 0.5 1.0\n O O2 1 0.45 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AuO3Pb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nPb\n0.08 0.00 0.00\nAu\n0.52 0.50 0.50\nO\n0.45 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.8820000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12766", "zmatrix": "Ag\nW 1 3.2\nN 2 2.1 1 49\nO 2 2.1 1 49 3 141\nO 1 2.2 4 60 3 -64", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [N][W](=[N])([O])[O]\nN (1b) [O][Ag][N]([Ag][O])([W])[W]\nO (1c) [O][Ag]1[W]2O[W]1[Ag]2[O]\nO (1d) [Ag]O[Ag]([O])([O])([N])[N]\nAg (1d) [N][Ag]([O])([O])([O])([O])[N]", "cif_p1": "data_AgWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgWNO2\n_chemical_formula_sum 'Ag1 W1 N1 O2'\n_cell_volume 72.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.59 0.5 0.5 1.0\n W W0 1 0.29 0.0 0.0 1.0\n N N2 1 0.3 0.0 0.5 1.0\n O O3 1 0.3 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "AgNO2W", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.59 0.50 0.50\nW\n0.29 0.00 0.00\nN\n0.30 0.00 0.50\nO\n0.30 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.29200000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12789", "zmatrix": "Nb\nPd 1 3.0\nN 2 2.1 1 45\nN 2 2.1 1 45 3 175\nO 1 1.9 3 101 4 -100", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])[N]\nNb (1b) [N][Nb]([O])([O])([N])([N])[N]\nO (1b) [Nb]O[Nb]\nN (2c) [O][Nb][N]([Nb][O])([Pd])[Pd]", "cif_p1": "data_NbPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbPdN2O\n_chemical_formula_sum 'Nb1 Pd1 N2 O1'\n_cell_volume 71.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.54 0.5 0.5 1.0\n Pd Pd0 1 0.38 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "N2NbOPd", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.54 0.50 0.50\nPd\n0.38 0.00 0.00\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.305, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12794", "zmatrix": "Zr\nOs 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nOs (1a) [N][Os]([N])([N])([N])([N])[N]\nZr (1b) [N][Zr]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (3d) [Os][N][Os]", "cif_p1": "data_ZrOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrOsN3\n_chemical_formula_sum 'Zr1 Os1 N3'\n_cell_volume 58.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3OsZr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZr\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.31300000000000006, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12800", "zmatrix": "Ca\nAl 1 3.3\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Al]O[Al]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (2c) [Al]O[Al]", "cif_p1": "data_CaAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlO3\n_chemical_formula_sum 'Ca1 Al1 O3'\n_cell_volume 53.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlCaO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCa\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.923, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12810", "zmatrix": "Ni\nMo 1 3.1\nO 1 2.0 2 45\nO 1 1.9 3 100 2 -117\nF 1 1.9 2 51 4 65", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O][Mo](F)(F)[O].[O].[O].[O].[O]\nF (1b) [O][Ni]1[Mo][Ni]([Mo]1)([O])F\nO (1c) [O][Ni@]12O[Ni@]([Mo]1)([Mo]2)[O]\nO (1d) [Ni]O[Ni]([O])[O]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_NiMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiMoO2F\n_chemical_formula_sum 'Ni1 Mo1 O2 F1'\n_cell_volume 58.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.54 0.5 0.5 1.0\n Mo Mo0 1 0.88 0.0 0.0 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n F F2 1 0.53 0.0 0.5 1.0\n", "composition": "FMoNiO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.54 0.50 0.50\nMo\n0.88 0.00 0.00\nO\n0.63 0.50 0.00\nO\n0.05 0.50 0.50\nF\n0.53 0.00 0.50", "composition_energy": 0.241, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12816", "zmatrix": "Mg\nGa 1 3.4\nN 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ga]\nN (1b) [Mg][N][Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[N].[N].[O].[O]", "cif_p1": "data_MgGaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgGaNO2\n_chemical_formula_sum 'Mg1 Ga1 N1 O2'\n_cell_volume 62.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaMgNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7150000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12822", "zmatrix": "Cr\nSi 1 3.1\nN 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nCr (1a) [N][Cr]([N])([N])[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (2e) [Si]O[Si]", "cif_p1": "data_CrSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSiNO2\n_chemical_formula_sum 'Cr1 Si1 N1 O2'\n_cell_volume 45.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrNO2Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCr\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.33937864077669905, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12831", "zmatrix": "Cr\nNi 1 3.2\nO 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cr]\nO (1b) [Ni]O[Ni]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [Ni]O[Ni]", "cif_p1": "data_CrNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrNiO3\n_chemical_formula_sum 'Cr1 Ni1 O3'\n_cell_volume 50.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CrNiO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCr\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.21, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12836", "zmatrix": "La\nTa 1 3.6\nO 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta]\nO (2c) [Ta]O[Ta]", "cif_p1": "data_LaTaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTaO3\n_chemical_formula_sum 'La1 Ta1 O3'\n_cell_volume 70.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.01 0.0 0.0 1.0\n Ta Ta1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LaO3Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.01 0.00 0.00\nTa\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.278, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12840", "zmatrix": "Pd\nPd 1 3.1\nN 1 2.0 2 55\nN 1 2.0 2 55 3 118\nN 2 2.0 3 51 4 58", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])[N]\nPd (1b) [N][Pd][N].[N].[N].[N].[N]\nN (1b) [Pd][N][Pd].[N].[N].[N].[N]\nN (2c) [N][Pd]1[Pd]2[N][Pd]1[Pd]2[N]", "cif_p1": "data_Pd2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Pd2N3\n_chemical_formula_sum 'Pd2 N3'\n_cell_volume 63.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.32 0.0 0.0 1.0\n Pd Pd1 1 0.65 0.5 0.5 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n N N4 1 0.15 0.5 0.5 1.0\n", "composition": "N3Pd2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nPd\n0.32 0.00 0.00\nPd\n0.65 0.50 0.50\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nN\n0.15 0.50 0.50", "composition_energy": 0.30300000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12843", "zmatrix": "Cu\nCu 1 3.0\nS 2 3.1 1 75\nO 2 2.0 1 45 3 -111\nO 2 2.0 3 41 4 93", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O][Cu]([S])([S])[O]\nS (1b) O1[Cu]23S4561[Cu]2[Cu]6([Cu]34)O5\nO (1c) [O][Cu@]12O[Cu@]([Cu]1)([Cu]2)[O]\nCu (1d) [O][Cu]1([O])([O])SOS1\nO (1d) [S][Cu]SO[Cu]", "cif_p1": "data_Cu2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cu2SO2\n_chemical_formula_sum 'Cu2 S1 O2'\n_cell_volume 67.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.85 0.0 0.0 1.0\n Cu Cu1 1 0.67 0.5 0.5 1.0\n S S2 1 0.09 0.0 0.5 1.0\n O O3 1 0.71 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "Cu2O2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCu\n0.85 0.00 0.00\nCu\n0.67 0.50 0.50\nS\n0.09 0.00 0.50\nO\n0.71 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 0.404, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12855", "zmatrix": "Ga\nPt 1 3.0\nN 2 2.1 1 44\nN 2 2.1 1 44 3 176\nO 2 1.9 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N]\nPt (1b) [N][Pt]([O])([O])([N])([N])[N]\nO (1b) [Pt]O[Pt]([N])([N])([N])[N]\nN (2c) [O][Pt][N]([Pt][O])([Ga])[Ga]", "cif_p1": "data_GaPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPtN2O\n_chemical_formula_sum 'Ga1 Pt1 N2 O1'\n_cell_volume 65.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.25 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "GaN2OPt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.25 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.6930000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12863", "zmatrix": "Ga\nTe 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ga]\nTe (1b) [N][Te][N].[N].[N].[N].[N]\nN (3c) [Te][N][Te]", "cif_p1": "data_GaTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaTeN3\n_chemical_formula_sum 'Ga1 Te1 N3'\n_cell_volume 64.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GaN3Te", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.0199999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12865", "zmatrix": "In\nCo 1 3.7\nN 1 2.1 2 55\nO 1 2.1 2 55 3 120\nF 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[In].[In]\nN (1c) [In][N][In]\nO (1d) [In]O[In]\nIn (1d) [O][In](F)F.[N].[N].[O]", "cif_p1": "data_InCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InCoNOF\n_chemical_formula_sum 'In1 Co1 N1 O1 F1'\n_cell_volume 77.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.5 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFInNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.792, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12871", "zmatrix": "Sc\nAg 1 3.1\nN 2 2.1 1 44\nO 1 2.1 2 46 3 173\nO 1 2.1 4 93 3 105", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N][Ag]([O])([O])[N]\nN (1b) [O][Sc][N]([Sc][O])([Ag])[Ag]\nO (1c) O1[Sc]2[Ag][Sc]1[Ag]2\nSc (1d) [N][Sc]([O])([O])([O])([O])[N]\nO (1d) [Sc]O[Sc]([N])[N]", "cif_p1": "data_ScAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAgNO2\n_chemical_formula_sum 'Sc1 Ag1 N1 O2'\n_cell_volume 75.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.43 0.5 0.5 1.0\n Ag Ag0 1 0.22 0.0 0.0 1.0\n N N2 1 0.3 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.92 0.5 0.5 1.0\n", "composition": "AgNO2Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.43 0.50 0.50\nAg\n0.22 0.00 0.00\nN\n0.30 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.92 0.50 0.50", "composition_energy": 0.244, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12874", "zmatrix": "Li\nSb 1 3.3\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sb]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSbN2O\n_chemical_formula_sum 'Li1 Sb1 N2 O1'\n_cell_volume 55.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN2OSb", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6720000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12878", "zmatrix": "Bi\nBi 1 4.0\nO 2 2.3 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.3 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) F[Bi].[Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[O].[F].[F]", "cif_p1": "data_Bi2O2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2O2F\n_chemical_formula_sum 'Bi2 O2 F1'\n_cell_volume 97.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "Bi2FO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBi\n0.00 0.00 0.00\nBi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.2060000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12880", "zmatrix": "Cd\nHg 1 3.8\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nN 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hg]\nCd (1b) [N][Cd]([N])([N])([N])([N])[N]\nN (3c) [Cd][N][Cd]", "cif_p1": "data_CdHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdHgN3\n_chemical_formula_sum 'Cd1 Hg1 N3'\n_cell_volume 82.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CdHgN3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCd\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8199999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12887", "zmatrix": "Na\nAl 1 3.3\nS 2 2.3 1 65\nO 2 2.1 1 50 3 -113\nO 2 2.3 3 69 4 91", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Na]S([Al])([Al])([Na])([Na])[Na].[O].[O]\nO (1c) [Al]O[Al].[Na].[Na]\nAl (1d) [O][Al]([S])([S])([O])[O].[O]\nO (1d) [O][Al].[Al]", "cif_p1": "data_NaAlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlSO2\n_chemical_formula_sum 'Na1 Al1 S1 O2'\n_cell_volume 73.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.94 0.0 0.0 1.0\n Al Al1 1 0.58 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AlNaO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.94 0.00 0.00\nAl\n0.58 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.59 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.929, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12890", "zmatrix": "Cd\nRh 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nO (1b) [Cd]O[Cd]\nCd (1b) [O][Cd]([O])([O])([O])([O])[O]\nO (2c) [Cd]O[Cd]", "cif_p1": "data_CdRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdRhO3\n_chemical_formula_sum 'Cd1 Rh1 O3'\n_cell_volume 72.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdO3Rh", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.461, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12893", "zmatrix": "Zn\nGa 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Zn].[Zn]\nN (1c) [Zn][N][Zn]\nZn (1d) [N][Zn](F)(F)([O])([O])[N]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZnGaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnGaNOF\n_chemical_formula_sum 'Zn1 Ga1 N1 O1 F1'\n_cell_volume 69.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaNOZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZn\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.718, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12910", "zmatrix": "K\nGa 1 3.6\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nN 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N][K].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Ga][N][Ga]\nGa (1b) [N][Ga]([N])[N].[N].[N].[N]\nN (2c) [Ga][N][Ga]", "cif_p1": "data_KGaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGaN3\n_chemical_formula_sum 'K1 Ga1 N3'\n_cell_volume 73.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GaKN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6569999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12911", "zmatrix": "Sr\nLa 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nN 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([N])([N])([N])([N])([N])([N])([N])([N])([N])([N])[N]\nSr (1b) [N][Sr][N].[N].[N].[N].[N]\nN (1b) [Sr][N][Sr]\nN (2c) [Sr][N][Sr]", "cif_p1": "data_SrLaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrLaN3\n_chemical_formula_sum 'Sr1 La1 N3'\n_cell_volume 86.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n La La0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LaN3Sr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.50 0.50 0.50\nLa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.459, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12916", "zmatrix": "La\nBi 1 4.2\nS 2 2.4 1 54\nO 2 2.4 3 90 1 -44\nO 2 2.5 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [S][La]([S])([S])[S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Bi]S[Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([S])[O].[O].[O].[S]", "cif_p1": "data_LaBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 4.81\n_cell_length_c 4.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBiSO2\n_chemical_formula_sum 'La1 Bi1 S1 O2'\n_cell_volume 111.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiLaO2S", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nLa\n0.00 0.00 0.00\nBi\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.929, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12918", "zmatrix": "Sr\nMo 1 4.1\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [O][Sr]F.[N].[N].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMoNOF\n_chemical_formula_sum 'Sr1 Mo1 N1 O1 F1'\n_cell_volume 107.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNOSr", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nSr\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.47, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12924", "zmatrix": "V\nGa 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[V]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_VGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VGaO2F\n_chemical_formula_sum 'V1 Ga1 O2 F1'\n_cell_volume 60.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaO2V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.601, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12925", "zmatrix": "Al\nPb 1 3.2\nO 1 2.2 2 44\nO 1 2.2 2 44 3 -171\nO 2 2.3 3 73 4 -74", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [O][Al]([O])([O])[O]\nPb (1b) [O][Pb]([O])([O])[O].[O].[O]\nO (1b) [O][Pb]([O])([O])[O].[O][Pb]\nO (2c) [Al]O[Al].[O][Pb].[O][Pb]", "cif_p1": "data_AlPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlPbO3\n_chemical_formula_sum 'Al1 Pb1 O3'\n_cell_volume 80.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.55 0.0 0.0 1.0\n Pb Pb1 1 0.3 0.5 0.5 1.0\n O O2 1 0.45 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.83 0.5 0.5 1.0\n", "composition": "AlO3Pb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nAl\n0.55 0.00 0.00\nPb\n0.30 0.50 0.50\nO\n0.45 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.83 0.50 0.50", "composition_energy": 1.3480000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12934", "zmatrix": "Ba\nGa 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) F[Ba]F.[O].[O].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_BaGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGaO2F\n_chemical_formula_sum 'Ba1 Ga1 O2 F1'\n_cell_volume 70.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFGaO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9490000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12945", "zmatrix": "Rb\nNi 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nN 2 2.0 3 91 4 -91", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nNi (1b) [N][Ni]([N])([N])([N])([N])[N]\nN (1b) [Ni][N][Ni]\nN (2c) [Ni][N][Ni]", "cif_p1": "data_RbNiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNiN3\n_chemical_formula_sum 'Rb1 Ni1 N3'\n_cell_volume 66.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "N3NiRb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.262, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12963", "zmatrix": "Re\nAu 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Au].[Au]\nO (1c) [Au]O[Au]\nO (1d) [Au]O[Au]\nAu (1d) [O][Au](F)(F)([O])([O])[O]", "cif_p1": "data_ReAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAuO2F\n_chemical_formula_sum 'Re1 Au1 O2 F1'\n_cell_volume 77.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFO2Re", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRe\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12967", "zmatrix": "Be\nPd 1 3.1\nN 1 1.8 2 54\nN 1 1.8 2 54 3 121\nN 1 1.8 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Be][N][Be]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (2c) [Be][N][Be]", "cif_p1": "data_BePdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePdN3\n_chemical_formula_sum 'Be1 Pd1 N3'\n_cell_volume 44.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BeN3Pd", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.34, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12968", "zmatrix": "B\nPb 1 3.3\nN 1 1.9 2 48\nN 1 1.9 2 48 3 137\nO 1 1.4 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N][Pb]([N])([N])[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [B]=O\nB (1b) [N][B]([O])([N])[N].[N]\nN (2c) [B][N]([Pb])([Pb])[B]", "cif_p1": "data_BPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPbN2O\n_chemical_formula_sum 'B1 Pb1 N2 O1'\n_cell_volume 50.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.58 0.5 0.5 1.0\n Pb Pb0 1 0.02 0.0 0.0 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BN2OPb", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nB\n0.58 0.50 0.50\nPb\n0.02 0.00 0.00\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 1.041, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12973", "zmatrix": "Sb\nMo 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Mo].[Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [O][Mo](F)(F)([O])([O])[O]", "cif_p1": "data_SbMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbMoO2F\n_chemical_formula_sum 'Sb1 Mo1 O2 F1'\n_cell_volume 71.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoO2Sb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSb\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.675, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12977", "zmatrix": "Cd\nSi 1 3.2\nN 2 2.1 1 55\nO 1 2.2 2 42 3 -150\nO 1 2.0 4 108 3 128", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N][Si]([O])([O])[N]\nN (1b) [Si][N][Si].[O][Cd].[O][Cd]\nO (1c) [O][Cd]O[Cd][O].[Si].[Si]\nO (1d) [Cd]O[Cd]([O])[O].[N].[N]\nCd (1d) [O][Cd]([O])([O])[O].[N].[N]", "cif_p1": "data_CdSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSiNO2\n_chemical_formula_sum 'Cd1 Si1 N1 O2'\n_cell_volume 69.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Si Si0 1 0.16 0.0 0.0 1.0\n N N2 1 0.09 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CdNO2Si", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.50 0.50 0.50\nSi\n0.16 0.00 0.00\nN\n0.09 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.5523786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12980", "zmatrix": "Ti\nAu 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 -119\nN 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Au]\nTi (1b) [N][Ti]([N])([N])([N])([N])[N]\nN (1b) [Ti][N][Ti]\nN (2c) [Ti][N][Ti]", "cif_p1": "data_TiAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAuN3\n_chemical_formula_sum 'Ti1 Au1 N3'\n_cell_volume 62.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.5 0.5 0.5 1.0\n Au Au0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AuN3Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.50 0.50 0.50\nAu\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12983", "zmatrix": "Co\nRh 1 3.0\nO 2 2.0 1 44\nO 2 2.0 1 44 3 169\nO 2 1.9 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [O][Co]([O])([O])[O].[O].[O].[O].[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]([O])([O])([O])[O]\nO (2c) [O][Rh]O[Rh][O].[Co].[Co]", "cif_p1": "data_CoRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoRhO3\n_chemical_formula_sum 'Co1 Rh1 O3'\n_cell_volume 61.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.05 0.0 0.0 1.0\n Rh Rh1 1 0.36 0.5 0.5 1.0\n O O2 1 0.24 0.0 0.5 1.0\n O O3 1 0.24 0.5 0.0 1.0\n O O4 1 0.84 0.5 0.5 1.0\n", "composition": "CoO3Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCo\n0.05 0.00 0.00\nRh\n0.36 0.50 0.50\nO\n0.24 0.00 0.50\nO\n0.24 0.50 0.00\nO\n0.84 0.50 0.50", "composition_energy": 0.247, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12988", "zmatrix": "Cr\nCo 1 3.3\nO 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Cr].[Cr]\nO (1c) [Cr]O[Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [O][Cr](F)(F)([O])([O])[O]", "cif_p1": "data_CrCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCoO2F\n_chemical_formula_sum 'Cr1 Co1 O2 F1'\n_cell_volume 55.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.5 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoCrFO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.50 0.50 0.50\nCo\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.199, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12990", "zmatrix": "Zr\nTa 1 3.2\nS 2 2.4 1 53\nO 2 2.2 1 45 3 145\nO 1 1.9 4 96 3 120", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([S])([S])[O]\nS (1b) [O][Zr@]12[Ta]3[S@]42[Ta]1[Zr@@]34[O]\nO (1c) [Ta]O[Ta].O=[Zr].O=[Zr]\nZr (1d) [O][Zr]([S])([S])([O])([O])[O]\nO (1d) [Zr]O[Zr]([S])[S]", "cif_p1": "data_ZrTaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTaSO2\n_chemical_formula_sum 'Zr1 Ta1 S1 O2'\n_cell_volume 88.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.41 0.5 0.5 1.0\n Ta Ta0 1 0.32 0.0 0.0 1.0\n S S2 1 0.12 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.83 0.5 0.5 1.0\n", "composition": "O2STaZr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nZr\n0.41 0.50 0.50\nTa\n0.32 0.00 0.00\nS\n0.12 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.83 0.50 0.50", "composition_energy": 0.544, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-12991", "zmatrix": "Sr\nZn 1 3.9\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nN 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Zn]\nSr (1b) [N][Sr][N].[N].[N].[N].[N]\nN (1b) [Sr][N][Sr]\nN (2c) [Sr][N][Sr]", "cif_p1": "data_SrZnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZnN3\n_chemical_formula_sum 'Sr1 Zn1 N3'\n_cell_volume 88.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3SrZn", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.50 0.50 0.50\nZn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.5660000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-12996", "zmatrix": "Zn\nSb 1 3.2\nN 1 2.1 2 44\nN 1 2.1 2 44 3 162\nO 1 2.1 3 76 4 76", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [N][Sb]([N])[N].[N].[O].[O].[O].[O]\nZn (1b) [N][Zn]([O])([O])([N])([N])[N]\nO (1b) [Zn]O[Zn]([N])([N])([N])[N]\nN (2c) [O][Zn][N]([Zn][O])([Sb])[Sb]", "cif_p1": "data_ZnSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSbN2O\n_chemical_formula_sum 'Zn1 Sb1 N2 O1'\n_cell_volume 63.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.54 0.5 0.5 1.0\n Sb Sb0 1 0.16 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "N2OSbZn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.54 0.50 0.50\nSb\n0.16 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.7709999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13001", "zmatrix": "Ga\nBi 1 3.7\nO 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ga]\nO (1b) [Bi]O[Bi]\nBi (1b) [O][Bi]([O])[O].[O].[O].[O]\nO (2c) [Bi]O[Bi]", "cif_p1": "data_GaBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaBiO3\n_chemical_formula_sum 'Ga1 Bi1 O3'\n_cell_volume 78.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiGaO3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.00 0.00 0.00\nBi\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.1130000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13003", "zmatrix": "Nb\nAl 1 3.5\nS 2 2.3 1 43\nO 1 2.3 2 43 3 -179\nO 1 1.8 4 106 3 110", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [S][Al][S].[O].[O]\nS (1b) [O][Nb]S([Nb][O])([Al])[Al]\nO (1c) [O][Nb]O[Nb][O].[Al].[Al]\nO (1d) O=[Nb]\nNb (1d) [O][Nb]([S])([S])([O])[O]", "cif_p1": "data_NbAlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAlSO2\n_chemical_formula_sum 'Nb1 Al1 S1 O2'\n_cell_volume 88.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.55 0.5 0.5 1.0\n Al Al0 1 0.22 0.0 0.0 1.0\n S S2 1 0.36 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "AlNbO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNb\n0.55 0.50 0.50\nAl\n0.22 0.00 0.00\nS\n0.36 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.9580000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13005", "zmatrix": "Al\nFe 1 3.2\nN 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nO 1 1.8 3 90 2 45", "atoms_params": {}, "local_env": "P4/mmm\nFe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nN (1c) [Al][N][Al]\nAl (1d) [N][Al]([O])([O])([O])([O])[N]\nO (2e) [Al]O[Al]", "cif_p1": "data_AlFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlFeNO2\n_chemical_formula_sum 'Al1 Fe1 N1 O2'\n_cell_volume 50.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlFeNO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nAl\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7070000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13016", "zmatrix": "Re\nPt 1 3.4\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nPt (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pt]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_RePtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RePtN3\n_chemical_formula_sum 'Re1 Pt1 N3'\n_cell_volume 59.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3PtRe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.35300000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13019", "zmatrix": "Rb\nLa 1 3.9\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O]\nO (1b) [Rb]O[Rb]\nO (2c) [Rb]O[Rb]", "cif_p1": "data_RbLaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbLaO3\n_chemical_formula_sum 'Rb1 La1 O3'\n_cell_volume 89.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n La La0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaO3Rb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.50 0.50 0.50\nLa\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.237, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13020", "zmatrix": "Tl\nTe 1 3.7\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Te]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_TlTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlTeN3\n_chemical_formula_sum 'Tl1 Te1 N3'\n_cell_volume 77.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3TeTl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.285, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13025", "zmatrix": "Rb\nRh 1 3.7\nO 2 2.1 1 54\nO 2 2.2 1 54 3 119\nF 2 2.1 1 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) F[Rb].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Rh].[Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [O][Rh](F)(F)([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_RbRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbRhO2F\n_chemical_formula_sum 'Rb1 Rh1 O2 F1'\n_cell_volume 75.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RbRh", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRb\n0.00 0.00 0.00\nRh\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.263, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13029", "zmatrix": "Ca\nSi 1 3.2\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nO 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nSi (1b) [N][Si]([O])([O])([N])([N])[N]\nO (1b) [Si]O[Si]\nN (2c) [Si][N][Si]", "cif_p1": "data_CaSiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSiN2O\n_chemical_formula_sum 'Ca1 Si1 N2 O1'\n_cell_volume 50.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN2OSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCa\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.571378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13033", "zmatrix": "Mn\nFe 1 3.1\nS 2 2.3 1 68\nO 2 2.0 1 46 3 -118\nO 2 2.1 3 61 4 96", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O][Mn]([S])([S])[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Mn]S1([Mn])[Fe@]2([O])[Mn][Fe@]1([Mn]2)[O]\nO (1c) [O][Fe@]12O[Fe@]([Mn]1)([Mn]2)[O]\nO (1d) [O][Fe](O[Fe]([S])[S])[O]\nFe (1d) [O][Fe]([S])([S])([O])([O])[O]", "cif_p1": "data_MnFeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnFeSO2\n_chemical_formula_sum 'Mn1 Fe1 S1 O2'\n_cell_volume 66.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.89 0.0 0.0 1.0\n Fe Fe1 1 0.59 0.5 0.5 1.0\n S S2 1 0.31 0.0 0.5 1.0\n O O3 1 0.65 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "FeMnO2S", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.89 0.00 0.00\nFe\n0.59 0.50 0.50\nS\n0.31 0.00 0.50\nO\n0.65 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.42000000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13035", "zmatrix": "Mg\nPt 1 3.1\nS 1 3.2 2 78\nO 1 2.1 2 44 3 -115\nO 1 2.0 3 41 4 97", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O][Pt]([S])([S])[O]\nS (1b) [Pt]S12([Pt])([Mg]O2)[Mg]O1\nO (1c) [O][Mg]O[Mg][O].[Pt].[Pt]\nO (1d) [O][Mg][O].[Mg]O[S].[S]\nMg (1d) [O][Mg][O].[S]O[S].[O]", "cif_p1": "data_MgPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPtSO2\n_chemical_formula_sum 'Mg1 Pt1 S1 O2'\n_cell_volume 73.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.62 0.5 0.5 1.0\n Pt Pt0 1 0.85 0.0 0.0 1.0\n S S2 1 0.05 0.0 0.5 1.0\n O O3 1 0.71 0.5 0.0 1.0\n O O4 1 0.13 0.5 0.5 1.0\n", "composition": "MgO2PtS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMg\n0.62 0.50 0.50\nPt\n0.85 0.00 0.00\nS\n0.05 0.00 0.50\nO\n0.71 0.50 0.00\nO\n0.13 0.50 0.50", "composition_energy": 0.585, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13037", "zmatrix": "Ag\nAs 1 3.2\nO 1 2.1 2 45\nO 1 2.1 2 45 3 161\nO 1 2.1 4 79 3 -79", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [O][As]([O])[O].[O].[O].[O].[O].[O]\nO (1b) [Ag]O[Ag]([O])([O])([O])[O]\nAg (1b) [O][Ag]([O])([O])([O])([O])[O]\nO (2c) [O][Ag]O[Ag][O].[As].[As]", "cif_p1": "data_AgAsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgAsO3\n_chemical_formula_sum 'Ag1 As1 O3'\n_cell_volume 69.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.52 0.5 0.5 1.0\n As As0 1 0.19 0.0 0.0 1.0\n O O2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AgAsO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.52 0.50 0.50\nAs\n0.19 0.00 0.00\nO\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.5249999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13054", "zmatrix": "La\nAs 1 3.8\nO 2 2.1 1 54\nO 2 1.8 3 92 1 135\nF 2 2.2 4 94 1 45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La](F)(F)(F)(F)([O])([O])([O])([O])([O])([O])[O]\nF (1b) F[As].[La][La].[As]\nO (1c) [As]O[As]\nAs (1d) [O][As]([O])[O].[O].[F].[F]\nO (1d) [O][As].[As]", "cif_p1": "data_LaAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaAsO2F\n_chemical_formula_sum 'La1 As1 O2 F1'\n_cell_volume 79.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.01 0.0 0.0 1.0\n As As1 1 0.53 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFLaO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLa\n0.01 0.00 0.00\nAs\n0.53 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.496, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13055", "zmatrix": "V\nPt 1 3.4\nN 1 2.0 2 54\nO 1 2.0 2 54 3 119\nF 1 2.0 2 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[V].[V]\nN (1c) [V][N][V]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPtNOF\n_chemical_formula_sum 'V1 Pt1 N1 O1 F1'\n_cell_volume 61.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPtV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13056", "zmatrix": "Mg\nRu 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Mg].[Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[O].[O].[F].[F]", "cif_p1": "data_MgRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRuO2F\n_chemical_formula_sum 'Mg1 Ru1 O2 F1'\n_cell_volume 59.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.5 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgO2Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.337, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13058", "zmatrix": "Ge\nRh 1 3.0\nN 1 2.0 2 45\nO 1 2.0 2 45 3 160\nO 1 2.0 3 79 4 79", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N][Rh]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ge][N]([Ge][O])([Rh])[Rh]\nO (1c) [O][Ge]O[Ge][O].[Rh].[Rh]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge]([O])([O])[O].[N].[O]", "cif_p1": "data_GeRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeRhNO2\n_chemical_formula_sum 'Ge1 Rh1 N1 O2'\n_cell_volume 57.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.64 0.5 0.5 1.0\n Rh Rh0 1 0.3 0.0 0.0 1.0\n N N2 1 0.54 0.0 0.5 1.0\n O O3 1 0.54 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n", "composition": "GeNO2Rh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGe\n0.64 0.50 0.50\nRh\n0.30 0.00 0.00\nN\n0.54 0.00 0.50\nO\n0.54 0.50 0.00\nO\n0.11 0.50 0.50", "composition_energy": 0.621, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13068", "zmatrix": "Ta\nB 1 3.6\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ta].[Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaBO2F\n_chemical_formula_sum 'Ta1 B1 O2 F1'\n_cell_volume 68.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BFO2Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.431, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13076", "zmatrix": "K\nAu 1 3.9\nN 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nN (1b) [K][N][K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[O].[O]", "cif_p1": "data_KAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAuNO2\n_chemical_formula_sum 'K1 Au1 N1 O2'\n_cell_volume 88.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AuKNO2", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13078", "zmatrix": "Te\nMo 1 3.4\nN 1 2.2 2 44\nO 1 1.9 3 104 2 111\nF 1 2.2 4 75 2 45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N][Mo][N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Te]F.[O][Te][Mo].[Mo]\nN (1c) [O][Te][N]([Te][O])([Mo])[Mo]\nO (1d) F[Te]O[Te].[F]\nTe (1d) [N][Te][O].[N].[O].[F].[F]", "cif_p1": "data_TeMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeMoNOF\n_chemical_formula_sum 'Te1 Mo1 N1 O1 F1'\n_cell_volume 81.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.52 0.5 0.5 1.0\n Mo Mo0 1 0.19 0.0 0.0 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.65 0.0 0.5 1.0\n", "composition": "FMoNOTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTe\n0.52 0.50 0.50\nMo\n0.19 0.00 0.00\nN\n0.39 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.65 0.00 0.50", "composition_energy": 0.633, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13081", "zmatrix": "As\nRh 1 3.1\nO 2 2.0 1 45\nO 2 2.0 1 45 3 158\nO 2 1.9 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [O][As]([O])[O].[O].[O].[O].[O].[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]([O])([O])([O])[O]\nO (2c) [O][Rh]O[Rh][O].[As].[As]", "cif_p1": "data_AsRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsRhO3\n_chemical_formula_sum 'As1 Rh1 O3'\n_cell_volume 62.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.16 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AsO3Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAs\n0.16 0.00 0.00\nRh\n0.51 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.542, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13084", "zmatrix": "Ta\nZn 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Ta].[Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaZnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaZnO2F\n_chemical_formula_sum 'Ta1 Zn1 O2 F1'\n_cell_volume 70.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2TaZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nZn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.375, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13085", "zmatrix": "Fe\nOs 1 3.0\nS 2 2.3 1 52\nO 1 2.1 2 45 3 152\nO 2 2.3 3 65 4 96", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O][Fe]([S])([S])[O]\nS (1b) [O][Os@]12[Fe]3[S@@]42[Fe]1[Os@@]34[O]\nO (1c) [O][Os]1[Fe]2O[Fe]1[Os]2[O]\nO (1d) [O][Os](O[Os]([S])[S])[O]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]", "cif_p1": "data_FeOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOsSO2\n_chemical_formula_sum 'Fe1 Os1 S1 O2'\n_cell_volume 75.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.91 0.0 0.0 1.0\n Os Os1 1 0.87 0.5 0.5 1.0\n S S2 1 0.64 0.0 0.5 1.0\n O O3 1 0.94 0.5 0.0 1.0\n O O4 1 0.33 0.5 0.5 1.0\n", "composition": "FeO2OsS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nFe\n0.91 0.00 0.00\nOs\n0.87 0.50 0.50\nS\n0.64 0.00 0.50\nO\n0.94 0.50 0.00\nO\n0.33 0.50 0.50", "composition_energy": 0.444, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13089", "zmatrix": "Ti\nCo 1 3.4\nS 1 2.3 2 71\nO 1 2.1 2 50 3 -108\nO 1 1.7 4 88 2 53", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [S][Co][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ti]S([Ti][O])([Co])[Co]\nO (1c) [O][Ti]O[Ti][O].[Co].[Co]\nO (1d) O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])[O]", "cif_p1": "data_TiCoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCoSO2\n_chemical_formula_sum 'Ti1 Co1 S1 O2'\n_cell_volume 72.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.59 0.5 0.5 1.0\n Co Co0 1 0.99 0.0 0.0 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CoO2STi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTi\n0.59 0.50 0.50\nCo\n0.99 0.00 0.00\nS\n0.33 0.00 0.50\nO\n0.61 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.42500000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13091", "zmatrix": "Na\nPt 1 3.4\nS 2 2.3 1 60\nO 2 2.2 1 45 3 130\nO 3 2.2 1 47 4 -71", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O][Pt]([S])([S])[O]\nS (1b) [Pt]S[Pt].[O][Na].[O][Na]\nO (1c) [Pt]O[Pt].[O][Na].[O][Na]\nO (1d) [Na]O[Na].[O].[O].[S].[S]\nNa (1d) [O][Na].[O].[O].[O]", "cif_p1": "data_NaPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPtSO2\n_chemical_formula_sum 'Na1 Pt1 S1 O2'\n_cell_volume 82.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.83 0.5 0.5 1.0\n Pt Pt0 1 0.5 0.0 0.0 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 0.32 0.5 0.5 1.0\n", "composition": "NaO2PtS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.83 0.50 0.50\nPt\n0.50 0.00 0.00\nS\n0.35 0.00 0.50\nO\n0.59 0.50 0.00\nO\n0.32 0.50 0.50", "composition_energy": 0.504, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13092", "zmatrix": "Co\nGe 1 3.2\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Co]\nO (1b) [Ge]O[Ge]\nGe (1b) [N][Ge]([O])([N])[N].[N].[O]\nN (2c) [Ge][N][Ge]", "cif_p1": "data_CoGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoGeN2O\n_chemical_formula_sum 'Co1 Ge1 N2 O1'\n_cell_volume 52.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoGeN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCo\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.591, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13102", "zmatrix": "Ti\nFe 1 2.9\nS 2 2.4 1 55\nO 1 2.0 2 45 3 141\nO 2 2.1 3 59 4 94", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O][Ti]([S])([S])[O]\nS (1b) [O][Fe@]12[Ti]3[S@@]42[Ti]1[Fe@@]34[O]\nO (1c) [O][Fe]1[Ti]2O[Ti]1[Fe]2[O]\nO (1d) [O][Fe](O[Fe]([S])[S])[O]\nFe (1d) [O][Fe]([S])([S])([O])([O])[O]", "cif_p1": "data_TiFeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiFeSO2\n_chemical_formula_sum 'Ti1 Fe1 S1 O2'\n_cell_volume 66.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.69 0.0 0.0 1.0\n Fe Fe1 1 0.64 0.5 0.5 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.68 0.5 0.0 1.0\n O O4 1 0.13 0.5 0.5 1.0\n", "composition": "FeO2STi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.69 0.00 0.00\nFe\n0.64 0.50 0.50\nS\n0.34 0.00 0.50\nO\n0.68 0.50 0.00\nO\n0.13 0.50 0.50", "composition_energy": 0.42400000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13105", "zmatrix": "Li\nTa 1 3.1\nO 1 1.8 2 54\nO 1 1.8 3 89 2 -45\nF 1 1.8 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta](F)(F)([O])([O])[O].[O].[O].[O].[O].[F].[F]\nF (1b) [Li]F.[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[F].[F]", "cif_p1": "data_LiTaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTaO2F\n_chemical_formula_sum 'Li1 Ta1 O2 F1'\n_cell_volume 44.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Ta Ta0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiO2Ta", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nLi\n0.51 0.50 0.50\nTa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.276, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13107", "zmatrix": "V\nZn 1 3.0\nN 1 2.0 2 43\nO 1 2.0 2 47 3 161\nO 1 1.7 4 95 3 105", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N][Zn]([O])([O])[N]\nN (1b) [O][V][N]([V][O])([Zn])[Zn]\nO (1c) [O][V@]12O[V@]([Zn]1)([Zn]2)[O]\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VZnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VZnNO2\n_chemical_formula_sum 'V1 Zn1 N1 O2'\n_cell_volume 58.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.51 0.5 0.5 1.0\n Zn Zn0 1 0.21 0.0 0.0 1.0\n N N2 1 0.38 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "NO2VZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.51 0.50 0.50\nZn\n0.21 0.00 0.00\nN\n0.38 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.329, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13111", "zmatrix": "Na\nV 1 3.4\nN 2 2.0 1 54\nO 2 2.0 1 54 3 119\nF 2 2.0 1 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N][Na].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[V].[V]\nN (1c) [V][N][V]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_NaVNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaVNOF\n_chemical_formula_sum 'Na1 V1 N1 O1 F1'\n_cell_volume 60.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n V V1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNaOV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.00 0.00 0.00\nV\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22499999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13116", "zmatrix": "Sc\nCu 1 3.6\nO 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O]\nO (1b) [Sc]O[Sc]\nO (2c) [Sc]O[Sc]", "cif_p1": "data_ScCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuO3\n_chemical_formula_sum 'Sc1 Cu1 O3'\n_cell_volume 68.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuO3Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.204, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13117", "zmatrix": "Cs\nBi 1 4.3\nN 2 2.4 1 45\nN 2 2.4 1 45 3 146\nN 1 2.3 3 48 4 56", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N]\nN (1b) [Cs][N][Cs].[N].[N].[N].[N]\nCs (1b) [N][Cs].[N].[N].[N].[N].[N]\nN (2c) [Bi][N][Bi].[N][Cs].[N][Cs]", "cif_p1": "data_CsBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBiN3\n_chemical_formula_sum 'Cs1 Bi1 N3'\n_cell_volume 94.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.87 0.5 0.5 1.0\n Bi Bi0 1 0.26 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n N N4 1 0.37 0.5 0.5 1.0\n", "composition": "BiCsN3", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCs\n0.87 0.50 0.50\nBi\n0.26 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nN\n0.37 0.50 0.50", "composition_energy": 0.77, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13124", "zmatrix": "Ti\nGe 1 3.5\nS 2 2.2 1 43\nO 2 2.2 1 43 3 165\nO 2 1.8 4 107 3 107", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O][Ti]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Ti]S([Ge])([Ge])[Ti].[O].[O]\nO (1c) [Ge]O[Ge].[O].[O].[Ti].[Ti]\nGe (1d) [O][Ge]([S])([O])[O].[O].[S]\nO (1d) [O][Ge].[Ge]", "cif_p1": "data_TiGeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGeSO2\n_chemical_formula_sum 'Ti1 Ge1 S1 O2'\n_cell_volume 77.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.13 0.0 0.0 1.0\n Ge Ge1 1 0.56 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "GeO2STi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTi\n0.13 0.00 0.00\nGe\n0.56 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.79, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13127", "zmatrix": "In\nCu 1 3.4\nN 2 1.9 1 54\nN 2 1.9 1 54 3 121\nO 2 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[In]\nO (1b) [Cu]O[Cu]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) [Cu][N][Cu]", "cif_p1": "data_InCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InCuN2O\n_chemical_formula_sum 'In1 Cu1 N2 O1'\n_cell_volume 57.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuInN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIn\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.802, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13134", "zmatrix": "W\nAu 1 3.8\nS 2 2.2 1 54\nO 2 2.2 1 55 3 121\nO 2 2.2 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [S][W]([S])([S])[S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Au]S[Au]\nO (1c) [Au]O[Au]\nO (1d) [Au]O[Au]\nAu (1d) [O][Au]([S])([S])([O])([O])[O]", "cif_p1": "data_WAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WAuSO2\n_chemical_formula_sum 'W1 Au1 S1 O2'\n_cell_volume 84.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AuO2SW", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nW\n0.00 0.00 0.00\nAu\n0.50 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.5, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13139", "zmatrix": "K\nIr 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Ir][N][Ir]\nO (1c) [Ir]O[Ir]\nO (1d) [Ir]O[Ir]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_KIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KIrNO2\n_chemical_formula_sum 'K1 Ir1 N1 O2'\n_cell_volume 61.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrKNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nK\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.297, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13141", "zmatrix": "Ba\nCd 1 3.9\nN 2 2.2 1 55\nN 2 2.2 1 55 3 120\nN 2 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Cd][N][Cd]\nCd (1b) [N][Cd]([N])([N])([N])([N])[N]\nN (2c) [Cd][N][Cd]", "cif_p1": "data_BaCdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCdN3\n_chemical_formula_sum 'Ba1 Cd1 N3'\n_cell_volume 89.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaCdN3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7989999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13142", "zmatrix": "Y\nGe 1 3.9\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nN 1 2.2 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nGe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ge]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_YGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGeN3\n_chemical_formula_sum 'Y1 Ge1 N3'\n_cell_volume 88.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN3Y", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nY\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6579999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13145", "zmatrix": "Ni\nTe 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nO (1b) [Ni]O[Ni]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [Ni]O[Ni]", "cif_p1": "data_NiTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiTeO3\n_chemical_formula_sum 'Ni1 Te1 O3'\n_cell_volume 53.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NiO3Te", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNi\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.593, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13149", "zmatrix": "Co\nHg 1 4.0\nS 2 2.3 1 54\nO 2 2.3 3 90 1 -44\nO 2 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Co]\nS (1b) [Hg]S[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg]([S])([S])([O])([O])[O]", "cif_p1": "data_CoHgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoHgSO2\n_chemical_formula_sum 'Co1 Hg1 S1 O2'\n_cell_volume 95.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoHgO2S", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCo\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7930000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13157", "zmatrix": "Co\nHg 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Co].[Co]\nN (1c) [Co][N][Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co](F)(F)([O])([O])[N]", "cif_p1": "data_CoHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoHgNOF\n_chemical_formula_sum 'Co1 Hg1 N1 O1 F1'\n_cell_volume 61.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFHgNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5780000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13164", "zmatrix": "Mg\nTi 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Ti].[Ti]\nO (1c) [Ti]O[Ti]\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_MgTiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTiO2F\n_chemical_formula_sum 'Mg1 Ti1 O2 F1'\n_cell_volume 60.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgO2Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.00 0.00 0.00\nTi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.298, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13166", "zmatrix": "Y\nFe 1 3.7\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nFe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Fe]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_YFeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YFeN3\n_chemical_formula_sum 'Y1 Fe1 N3'\n_cell_volume 77.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "FeN3Y", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29200000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13167", "zmatrix": "Tl\nV 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[V]\nN (1b) [Tl][N][Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [N][Tl]([O])[N].[O].[O].[O]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlVNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlVNO2\n_chemical_formula_sum 'Tl1 V1 N1 O2'\n_cell_volume 72.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n V V0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2TlV", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.51 0.50 0.50\nV\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8850000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13169", "zmatrix": "Mn\nPb 1 3.4\nN 1 2.0 2 47\nN 1 2.0 2 47 3 143\nN 1 1.6 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N][Pb]([N])([N])[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Mn][N][Mn]\nMn (1b) [N][Mn]([N])([N])([N])([N])[N]\nN (2c) [N][Mn][N]([Mn][N])([Pb])[Pb]", "cif_p1": "data_MnPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnPbN3\n_chemical_formula_sum 'Mn1 Pb1 N3'\n_cell_volume 59.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.56 0.5 0.5 1.0\n Pb Pb0 1 0.07 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "MnN3Pb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.56 0.50 0.50\nPb\n0.07 0.00 0.00\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.883, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13170", "zmatrix": "Ba\nCd 1 3.8\nN 2 2.4 1 60\nO 2 2.5 1 41 3 -142\nO 3 2.3 1 45 4 74", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N][Cd]([O])([O])[N]\nN (1b) [Cd][N][Cd].[O].[O]\nO (1c) [Cd]O[Cd].O=[Ba].O=[Ba]\nO (1d) [N][Ba]O[Ba][O].[N].[O]\nBa (1d) [O][Ba][O].[O].[O]", "cif_p1": "data_BaCdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCdNO2\n_chemical_formula_sum 'Ba1 Cd1 N1 O2'\n_cell_volume 98.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.4 0.5 0.5 1.0\n Cd Cd0 1 0.8 0.0 0.0 1.0\n N N2 1 0.91 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "BaCdNO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.40 0.50 0.50\nCd\n0.80 0.00 0.00\nN\n0.91 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.7810000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13171", "zmatrix": "K\nRe 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N][K].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Re].[Re]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_KReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KReNOF\n_chemical_formula_sum 'K1 Re1 N1 O1 F1'\n_cell_volume 65.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKNORe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nK\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13173", "zmatrix": "K\nIr 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[K].[K]\nN (1c) [K][N][K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[F].[F]", "cif_p1": "data_KIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KIrNOF\n_chemical_formula_sum 'K1 Ir1 N1 O1 F1'\n_cell_volume 86.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrKNO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.287, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13177", "zmatrix": "Na\nZr 1 3.5\nN 2 2.1 1 48\nO 2 2.1 1 52 3 133\nO 2 2.0 4 92 3 98", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N][Na].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Zr][N]([Zr][O])([Na])[Na]\nO (1c) [Na][Zr]O[Zr][Na]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]([N])[N]", "cif_p1": "data_NaZrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaZrNO2\n_chemical_formula_sum 'Na1 Zr1 N1 O2'\n_cell_volume 74.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.06 0.0 0.0 1.0\n Zr Zr1 1 0.51 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "NNaO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.06 0.00 0.00\nZr\n0.51 0.50 0.50\nN\n0.44 0.00 0.50\nO\n0.49 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.28800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13192", "zmatrix": "Hf\nCd 1 3.4\nN 1 2.2 2 45\nO 1 2.0 3 101 2 118\nF 1 2.1 2 53 4 -62", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N][Cd][N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Hf]1[Cd][Hf]([Cd]1)([O])F\nN (1c) [O][Hf][N]([Hf][O])([Cd])[Cd]\nO (1d) [Hf]O[Hf]([N])[N]\nHf (1d) [N][Hf](F)(F)([O])([O])[N]", "cif_p1": "data_HfCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCdNOF\n_chemical_formula_sum 'Hf1 Cd1 N1 O1 F1'\n_cell_volume 76.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.46 0.5 0.5 1.0\n Cd Cd0 1 0.08 0.0 0.0 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "CdFHfNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.46 0.50 0.50\nCd\n0.08 0.00 0.00\nN\n0.36 0.50 0.00\nO\n0.93 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.479, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13194", "zmatrix": "Sc\nPb 1 3.6\nS 2 3.3 1 78\nO 2 2.4 1 43 3 -120\nO 2 2.3 3 45 4 101", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O][Sc]([S])([S])[O]\nS (1b) [Sc]S[Sc].[O].[O]\nO (1c) [O][Pb]O[Pb][O].[Sc].[Sc]\nPb (1d) [O][Pb]([O])([O])[O]\nO (1d) [Pb]O[Pb]([O])[O].[S].[S]", "cif_p1": "data_ScPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScPbSO2\n_chemical_formula_sum 'Sc1 Pb1 S1 O2'\n_cell_volume 100.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.99 0.0 0.0 1.0\n Pb Pb1 1 0.7 0.5 0.5 1.0\n S S2 1 0.21 0.0 0.5 1.0\n O O3 1 0.84 0.5 0.0 1.0\n O O4 1 0.21 0.5 0.5 1.0\n", "composition": "O2PbSSc", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSc\n0.99 0.00 0.00\nPb\n0.70 0.50 0.50\nS\n0.21 0.00 0.50\nO\n0.84 0.50 0.00\nO\n0.21 0.50 0.50", "composition_energy": 1.076, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13197", "zmatrix": "Y\nNi 1 3.3\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nF 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "Pmmm\nY (1a) [N][Y](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1d) F[Ni].[Ni]\nN (1f) [Ni][N][Ni]\nO (1g) [Ni]O[Ni]\nNi (1h) [N][Ni](F)(F)([O])([O])[N]", "cif_p1": "data_YNiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YNiNOF\n_chemical_formula_sum 'Y1 Ni1 N1 O1 F1'\n_cell_volume 56.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNiOY", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nY\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.266, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13200", "zmatrix": "Co\nNi 1 3.3\nO 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1b) F[Co].[Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_CoNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoNiO2F\n_chemical_formula_sum 'Co1 Ni1 O2 F1'\n_cell_volume 55.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFNiO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCo\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.199, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13209", "zmatrix": "Cs\nPd 1 4.4\nS 1 2.5 2 54\nO 1 2.5 3 90 2 -44\nO 1 2.5 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pd]\nS (1b) [Cs]S[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[S].[S]", "cif_p1": "data_CsPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.03\n_cell_length_b 5.03\n_cell_length_c 5.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsPdSO2\n_chemical_formula_sum 'Cs1 Pd1 S1 O2'\n_cell_volume 127.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CsO2PdS", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nCs\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.487, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13216", "zmatrix": "Al\nSi 1 3.3\nN 1 1.9 2 55\nN 1 1.9 3 90 2 -45\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Si]\nN (1b) [Al][N][Al]\nAl (1b) [N][Al]([N])([N])([N])([N])[N]\nN (2c) [Al][N][Al]", "cif_p1": "data_AlSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSiN3\n_chemical_formula_sum 'Al1 Si1 N3'\n_cell_volume 55.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlN3Si", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.50 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.847378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13218", "zmatrix": "Hf\nSn 1 3.2\nN 2 2.1 1 43\nO 2 2.2 1 43 3 173\nO 2 2.2 4 74 3 -76", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Sn][N]([Sn][O])([Hf])[Hf]\nO (1c) [O][Sn]O[Sn][O].[Hf].[Hf]\nSn (1d) [N][Sn]([O])([O])[N].[O].[O]\nO (1d) [N][Sn]([O])([O])[N].[O][Sn]", "cif_p1": "data_HfSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSnNO2\n_chemical_formula_sum 'Hf1 Sn1 N1 O2'\n_cell_volume 71.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.25 0.0 0.0 1.0\n Sn Sn1 1 0.58 0.5 0.5 1.0\n N N2 1 0.45 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "HfNO2Sn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.25 0.00 0.00\nSn\n0.58 0.50 0.50\nN\n0.45 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.8280000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13224", "zmatrix": "Cr\nCu 1 3.2\nO 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nO (1b) [Cr]O[Cr]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr]", "cif_p1": "data_CrCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCuO3\n_chemical_formula_sum 'Cr1 Cu1 O3'\n_cell_volume 51.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.5 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrCuO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCr\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.2, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13227", "zmatrix": "Cd\nGa 1 3.8\nO 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Cd].[Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd](F)(F)([O])([O])[O]", "cif_p1": "data_CdGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdGaO2F\n_chemical_formula_sum 'Cd1 Ga1 O2 F1'\n_cell_volume 81.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFGaO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.50 0.50 0.50\nGa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8130000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13228", "zmatrix": "K\nAg 1 3.8\nO 2 2.2 1 55\nO 2 2.2 1 55 3 120\nO 3 2.2 4 45 1 56", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [O][Ag]([O])([O])[O]\nO (1b) [K]O[K].[O].[O].[O].[O]\nK (1b) [O][K].[O]\nO (2c) [Ag]O[Ag].[O][K].[O][K]", "cif_p1": "data_KAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAgO3\n_chemical_formula_sum 'K1 Ag1 O3'\n_cell_volume 87.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.88 0.5 0.5 1.0\n Ag Ag0 1 0.4 0.0 0.0 1.0\n O O2 1 0.39 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.38 0.5 0.5 1.0\n", "composition": "AgKO3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.88 0.50 0.50\nAg\n0.40 0.00 0.00\nO\n0.39 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.38 0.50 0.50", "composition_energy": 0.251, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13234", "zmatrix": "As\nRu 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 54 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[As]\nN (1b) [Ru][N][Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_AsRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsRuNO2\n_chemical_formula_sum 'As1 Ru1 N1 O2'\n_cell_volume 61.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsNO2Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAs\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.554, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13240", "zmatrix": "Mn\nTl 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mn]\nTl (1b) [O][Tl]([O])[O].[O].[O].[O]\nO (1b) [Tl]O[Tl]\nO (2c) [Tl]O[Tl]", "cif_p1": "data_MnTlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnTlO3\n_chemical_formula_sum 'Mn1 Tl1 O3'\n_cell_volume 73.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnO3Tl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMn\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8730000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13241", "zmatrix": "Na\nGa 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Na]\nO (1b) [Ga]O[Ga]\nGa (1b) [N][Ga]([O])[N].[N].[N].[O]\nN (2c) [Ga][N][Ga]", "cif_p1": "data_NaGaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaGaN2O\n_chemical_formula_sum 'Na1 Ga1 N2 O1'\n_cell_volume 66.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaN2NaO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.00 0.00 0.00\nGa\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.643, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13243", "zmatrix": "Be\nV 1 3.1\nN 1 1.8 2 55\nO 1 1.8 2 55 3 120\nF 1 1.8 2 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N][V](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) [Be]F.[Be]\nN (1c) [Be][N][Be]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be]F.[N].[N].[O].[F]", "cif_p1": "data_BeVNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeVNOF\n_chemical_formula_sum 'Be1 V1 N1 O1 F1'\n_cell_volume 44.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n V V0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFNOV", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13245", "zmatrix": "Ti\nW 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[W].[W]\nO (1c) [W]O[W]\nW (1d) [O][W](F)(F)([O])([O])[O]\nO (1d) [W]O[W]", "cif_p1": "data_TiWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiWO2F\n_chemical_formula_sum 'Ti1 W1 O2 F1'\n_cell_volume 69.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2TiW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.254, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13255", "zmatrix": "Ta\nOs 1 3.5\nS 2 2.2 1 45\nO 2 2.2 1 42 3 164\nO 2 2.2 4 72 3 -77", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Os]S([Os][O])([Ta])[Ta]\nO (1c) [O][Os]O[Os][O].[Ta].[Ta]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]\nO (1d) [Os]O[Os]([S])([S])([O])[O]", "cif_p1": "data_TaOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaOsSO2\n_chemical_formula_sum 'Ta1 Os1 S1 O2'\n_cell_volume 78.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.14 0.0 0.0 1.0\n Os Os1 1 0.54 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "O2OsSTa", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTa\n0.14 0.00 0.00\nOs\n0.54 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.512, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13256", "zmatrix": "Ba\nBe 1 3.6\nN 2 2.0 1 51\nO 2 1.6 3 97 1 134\nF 2 2.0 4 98 1 45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) F[Ba]F.[N].[N].[N].[N].[O].[O].[O].[O].[F].[F]\nF (1b) F[Ba].[Be].[Be].[Ba]\nN (1c) [Be][N]([Ba])([Ba])[Be]\nO (1d) [Be][O]\nBe (1d) [N][Be][O].[N].[F].[F]", "cif_p1": "data_BaBeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaBeNOF\n_chemical_formula_sum 'Ba1 Be1 N1 O1 F1'\n_cell_volume 66.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.01 0.0 0.0 1.0\n Be Be1 1 0.56 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "BaBeFNO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.01 0.00 0.00\nBe\n0.56 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.6280000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13259", "zmatrix": "Sb\nTe 1 3.5\nN 2 2.3 1 45\nO 2 1.9 3 102 1 117\nF 2 2.2 4 82 1 45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N][Sb][N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Te]F.[O][Te].[Sb].[Sb]\nN (1c) [Sb][N]([Te])([Te])[Sb].[O].[O]\nO (1d) [O][Te].[Te]\nTe (1d) [O][Te]F.[N].[N].[O].[F]", "cif_p1": "data_SbTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbTeNOF\n_chemical_formula_sum 'Sb1 Te1 N1 O1 F1'\n_cell_volume 86.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.08 0.0 0.0 1.0\n Te Te1 1 0.46 0.5 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n F F2 1 0.53 0.0 0.5 1.0\n", "composition": "FNOSbTe", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSb\n0.08 0.00 0.00\nTe\n0.46 0.50 0.50\nN\n0.35 0.50 0.00\nO\n0.89 0.50 0.50\nF\n0.53 0.00 0.50", "composition_energy": 1.026, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13261", "zmatrix": "K\nFe 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KFeO2F\n_chemical_formula_sum 'K1 Fe1 O2 F1'\n_cell_volume 96.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeKO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21799999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13266", "zmatrix": "Ge\nPd 1 3.0\nN 1 2.0 2 44\nO 1 2.0 2 45 3 162\nO 1 1.8 4 100 3 102", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N][Pd]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ge][N]([Ge][O])([Pd])[Pd]\nO (1c) [O][Ge@]12O[Ge@]([Pd]1)([Pd]2)[O]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge]([O])([O])[O].[N].[O]", "cif_p1": "data_GePdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePdNO2\n_chemical_formula_sum 'Ge1 Pd1 N1 O2'\n_cell_volume 58.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.19 0.0 0.0 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "GeNO2Pd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGe\n0.50 0.50 0.50\nPd\n0.19 0.00 0.00\nN\n0.40 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.6160000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13268", "zmatrix": "Hg\nOs 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_HgOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgOsNOF\n_chemical_formula_sum 'Hg1 Os1 N1 O1 F1'\n_cell_volume 76.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNOOs", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHg\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.601, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13273", "zmatrix": "Cd\nRu 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ru]\nN (1b) [Cd][N][Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [N][Cd]([O])([O])([O])([O])[N]", "cif_p1": "data_CdRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdRuNO2\n_chemical_formula_sum 'Cd1 Ru1 N1 O2'\n_cell_volume 71.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdNO2Ru", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.47300000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13288", "zmatrix": "Cu\nRe 1 3.2\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nO 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [N][Re]([N])([N])([N])([N])[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Cu]O[Cu]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) [Cu][N][Cu]", "cif_p1": "data_CuReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuReN2O\n_chemical_formula_sum 'Cu1 Re1 N2 O1'\n_cell_volume 50.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuN2ORe", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCu\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.269, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13291", "zmatrix": "La\nSb 1 3.6\nO 1 2.4 2 43\nO 1 2.4 2 43 3 177\nO 1 2.2 3 107 4 -106", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [O][Sb]([O])[O].[O].[O].[O].[O].[O]\nO (1b) [La]O[La]([O])([O])([O])[O]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [O][La]O[La][O].[Sb].[Sb]", "cif_p1": "data_LaSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaSbO3\n_chemical_formula_sum 'La1 Sb1 O3'\n_cell_volume 97.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.52 0.5 0.5 1.0\n Sb Sb0 1 0.19 0.0 0.0 1.0\n O O2 1 0.36 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "LaO3Sb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLa\n0.52 0.50 0.50\nSb\n0.19 0.00 0.00\nO\n0.36 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.6460000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13294", "zmatrix": "Mo\nPt 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Pt].[Pt]\nN (1c) [Pt][N][Pt]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_MoPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPtNOF\n_chemical_formula_sum 'Mo1 Pt1 N1 O1 F1'\n_cell_volume 69.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNOPt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMo\n0.00 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.315, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13295", "zmatrix": "Ni\nSb 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nSb (1b) [O][Sb]([O])[O].[O].[O].[O]\nO (1b) [Sb]O[Sb]\nO (2c) [Sb]O[Sb]", "cif_p1": "data_NiSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiSbO3\n_chemical_formula_sum 'Ni1 Sb1 O3'\n_cell_volume 60.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NiO3Sb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6440000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13297", "zmatrix": "Zr\nRe 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nZr (1a) [N][Zr]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_ZrReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrReN3\n_chemical_formula_sum 'Zr1 Re1 N3'\n_cell_volume 57.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3ReZr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZr\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.342, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13300", "zmatrix": "Cr\nSn 1 3.5\nS 1 2.3 2 45\nO 2 2.3 1 43 3 -173\nO 2 2.5 3 66 4 75", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr]([S])([S])[O]\nS (1b) [Cr]S([Sn])([Sn])[Cr].[O].[O]\nO (1c) [Sn]O[Sn].[O].[O].[Cr].[Cr]\nSn (1d) [O][Sn]([S])([O])[O].[O].[S]\nO (1d) [S][Sn][S].[O][Sn]", "cif_p1": "data_CrSnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSnSO2\n_chemical_formula_sum 'Cr1 Sn1 S1 O2'\n_cell_volume 90.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.29 0.0 0.0 1.0\n Sn Sn1 1 0.61 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "CrO2SSn", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCr\n0.29 0.00 0.00\nSn\n0.61 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.976, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13309", "zmatrix": "Ca\nY 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 123\nO 2 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ca]\nY (1b) [N][Y]([O])([O])([N])([N])[N]\nO (1b) [Y]O[Y]\nN (2c) [N]1[Y]2[Ca][Y]1[Ca]2", "cif_p1": "data_CaYN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaYN2O\n_chemical_formula_sum 'Ca1 Y1 N2 O1'\n_cell_volume 86.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.01 0.0 0.0 1.0\n Y Y1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN2OY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.01 0.00 0.00\nY\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.508, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13312", "zmatrix": "Sr\nTi 1 3.5\nN 2 2.0 1 52\nO 2 1.9 3 94 1 133\nF 2 2.0 1 52 4 -63", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [N][Sr][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ti]1[Sr][Ti][Sr]1\nN (1c) [Ti][N]([Sr])([Sr])[Ti]\nTi (1d) [N][Ti](F)(F)([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_SrTiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTiNOF\n_chemical_formula_sum 'Sr1 Ti1 N1 O1 F1'\n_cell_volume 67.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.01 0.0 0.0 1.0\n Ti Ti1 1 0.52 0.5 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "FNOSrTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSr\n0.01 0.00 0.00\nTi\n0.52 0.50 0.50\nN\n0.48 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.431, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13315", "zmatrix": "Ta\nAl 1 3.2\nN 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nTa (1a) [N][Ta]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1c) [Al][N][Al]\nAl (1d) [N][Al]([O])([O])([O])([O])[N]\nO (2e) [Al]O[Al]", "cif_p1": "data_TaAlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 3.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAlNO2\n_chemical_formula_sum 'Ta1 Al1 N1 O2'\n_cell_volume 48.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlNO2Ta", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nTa\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7750000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13326", "zmatrix": "Ca\nAl 1 3.3\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nF 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) F[Ca]F.[N].[N].[N].[N].[O].[O].[O].[O].[F].[F]\nF (1b) F[Al].[Al]\nN (1c) [Al][N][Al]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al](F)(F)([O])([O])[N]", "cif_p1": "data_CaAlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlNOF\n_chemical_formula_sum 'Ca1 Al1 N1 O1 F1'\n_cell_volume 57.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlCaFNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCa\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9220000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13328", "zmatrix": "Ta\nRu 1 3.5\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ru]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta]\nO (2c) [Ta]O[Ta]", "cif_p1": "data_TaRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaRuO3\n_chemical_formula_sum 'Ta1 Ru1 O3'\n_cell_volume 65.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.5 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RuTa", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.50 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.317, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13332", "zmatrix": "Zr\nCo 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Co]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (1b) [Zr]O[Zr]\nO (2c) [Zr]O[Zr]", "cif_p1": "data_ZrCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCoO3\n_chemical_formula_sum 'Zr1 Co1 O3'\n_cell_volume 70.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoO3Zr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13336", "zmatrix": "Y\nW 1 3.2\nS 2 2.4 1 61\nO 2 2.2 1 46 3 -125\nO 2 2.3 3 67 4 94", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][W]S([W][O])([Y])([Y])([Y])[Y]\nO (1c) [O][W@]12O[W@]([Y]1)([Y]2)[O]\nW (1d) [O][W]([S])([S])([O])([O])[O]\nO (1d) [W]O[W]([S])[S]", "cif_p1": "data_YWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YWSO2\n_chemical_formula_sum 'Y1 W1 S1 O2'\n_cell_volume 80.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.84 0.0 0.0 1.0\n W W1 1 0.6 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "O2SWY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.84 0.00 0.00\nW\n0.60 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.533, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13351", "zmatrix": "Ir\nOs 1 3.4\nO 1 2.1 2 45\nO 1 2.1 3 77 2 -61\nF 1 2.1 2 51 4 115", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O][Os][O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ir].[Os].[Os].[Ir]\nO (1c) [O][Ir]O[Ir][O].[Os].[Os]\nO (1d) [Ir]O[Ir]([O])[O]\nIr (1d) [O][Ir](F)(F)([O])([O])[O]", "cif_p1": "data_IrOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrOsO2F\n_chemical_formula_sum 'Ir1 Os1 O2 F1'\n_cell_volume 69.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.11 0.0 0.0 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrO2Os", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIr\n0.51 0.50 0.50\nOs\n0.11 0.00 0.00\nO\n0.40 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.27999999999999997, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13352", "zmatrix": "Re\nRe 1 2.8\nN 1 2.0 2 47\nN 1 2.0 2 47 3 -150\nO 2 1.8 3 107 4 106", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [N][Re](=[N])([N])[N]\nRe (1b) [N][Re]([O])([O])([N])([N])[N]\nO (1b) [Re]O[Re]([N])([N])([N])[N]\nN (2c) [O][Re][N]([Re][O])([Re])[Re]", "cif_p1": "data_Re2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Re2N2O\n_chemical_formula_sum 'Re2 N2 O1'\n_cell_volume 62.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.61 0.0 0.0 1.0\n Re Re1 1 0.49 0.5 0.5 1.0\n N N2 1 0.65 0.0 0.5 1.0\n N N3 1 0.65 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "N2ORe2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.61 0.00 0.00\nRe\n0.49 0.50 0.50\nN\n0.65 0.00 0.50\nN\n0.65 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.33, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13358", "zmatrix": "Cs\nLa 1 3.9\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nO 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([O])([O])([O])([O])([N])([N])([N])([N])([N])([N])[N]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[N].[N].[N].[N].[O]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsLaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLaN2O\n_chemical_formula_sum 'Cs1 La1 N2 O1'\n_cell_volume 89.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n La La0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsLaN2O", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.50 0.50 0.50\nLa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.26, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13359", "zmatrix": "Ba\nTa 1 3.8\nN 2 2.2 1 55\nN 2 2.2 1 55 3 120\nN 1 2.2 3 45 4 55", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])[N]\nBa (1b) [N][Ba][N]\nN (1b) [N][Ba][N][Ba].[N].[N].[N]\nN (2c) [Ta][N][Ta].[N].[N]", "cif_p1": "data_BaTaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTaN3\n_chemical_formula_sum 'Ba1 Ta1 N3'\n_cell_volume 82.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.52 0.5 0.5 1.0\n Ta Ta0 1 0.03 0.0 0.0 1.0\n N N2 1 0.03 0.0 0.5 1.0\n N N3 1 0.03 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "BaN3Ta", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.52 0.50 0.50\nTa\n0.03 0.00 0.00\nN\n0.03 0.00 0.50\nN\n0.03 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.6519999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13364", "zmatrix": "Cr\nRe 1 3.2\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N][Re]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nCr (1b) [N][Cr]([N])([N])([N])([N])[N]\nN (3c) [Cr][N][Cr]", "cif_p1": "data_CrReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrReN3\n_chemical_formula_sum 'Cr1 Re1 N3'\n_cell_volume 51.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CrN3Re", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCr\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.28800000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13373", "zmatrix": "Ga\nRe 1 3.4\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Re]\nGa (1b) [N][Ga]([N])[N].[N].[N].[N]\nN (3c) [Ga][N][Ga]", "cif_p1": "data_GaReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaReN3\n_chemical_formula_sum 'Ga1 Re1 N3'\n_cell_volume 58.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GaN3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.688, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13375", "zmatrix": "Co\nPb 1 3.1\nN 1 2.1 2 46\nN 1 2.1 2 46 3 157\nO 2 2.0 3 109 4 -108", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N][Co]([N])([N])[N]\nPb (1b) [N][Pb]([O])([O])[N].[N].[N]\nO (1b) [Pb]O[Pb]([N])([N])[N].[N]\nN (2c) [O][Pb][N]([Pb][O])([Co])[Co]", "cif_p1": "data_CoPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPbN2O\n_chemical_formula_sum 'Co1 Pb1 N2 O1'\n_cell_volume 75.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.3 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CoN2OPb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCo\n0.30 0.00 0.00\nPb\n0.50 0.50 0.50\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.875, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13386", "zmatrix": "V\nPd 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[V]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (3c) [Pd][N][Pd]", "cif_p1": "data_VPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPdN3\n_chemical_formula_sum 'V1 Pd1 N3'\n_cell_volume 59.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3PdV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.271, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13389", "zmatrix": "Ta\nRe 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Ta].[Ta]\nN (1c) [Ta][N][Ta]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaReNOF\n_chemical_formula_sum 'Ta1 Re1 N1 O1 F1'\n_cell_volume 71.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOReTa", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTa\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.326, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13395", "zmatrix": "Ti\nV 1 3.0\nO 1 2.0 2 45\nO 1 2.0 2 45 3 161\nO 1 1.8 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nV (1a) [O][V]([O])([O])[O].[O].[O].[O].[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (1b) [Ti]O[Ti]\nO (2c) [O][Ti]O[Ti][O].[V].[V]", "cif_p1": "data_TiVO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiVO3\n_chemical_formula_sum 'Ti1 V1 O3'\n_cell_volume 59.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.53 0.5 0.5 1.0\n V V0 1 0.22 0.0 0.0 1.0\n O O2 1 0.44 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "O3TiV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.53 0.50 0.50\nV\n0.22 0.00 0.00\nO\n0.44 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.213, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13397", "zmatrix": "Zr\nTl 1 3.8\nO 1 2.2 2 54\nO 1 2.1 3 91 2 135\nF 1 2.2 4 92 2 45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrTlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTlO2F\n_chemical_formula_sum 'Zr1 Tl1 O2 F1'\n_cell_volume 79.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2TlZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZr\n0.51 0.50 0.50\nTl\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9190000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13398", "zmatrix": "Li\nAu 1 3.3\nN 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nN (1b) [Li][N][Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[O].[O]", "cif_p1": "data_LiAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAuNO2\n_chemical_formula_sum 'Li1 Au1 N1 O2'\n_cell_volume 55.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuLiNO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.253, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13404", "zmatrix": "Sc\nRe 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Sc].[Sc]\nN (1c) [Sc][N][Sc]\nSc (1d) [N][Sc](F)(F)([O])([O])[N]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScReNOF\n_chemical_formula_sum 'Sc1 Re1 N1 O1 F1'\n_cell_volume 70.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOReSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.264, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13416", "zmatrix": "Mg\nTi 1 3.1\nN 2 2.0 1 45\nO 2 1.8 3 100 1 116\nF 2 2.0 1 44 3 -159", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) F[Mg]F.[N].[N].[O].[O].[O].[O]\nF (1b) [O][Ti]([Mg])[Mg].[O][Ti]F\nN (1c) [O][Ti][N]([Ti][O])([Mg])[Mg]\nTi (1d) [N][Ti](F)(F)([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_MgTiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTiNOF\n_chemical_formula_sum 'Mg1 Ti1 N1 O1 F1'\n_cell_volume 63.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.18 0.0 0.0 1.0\n Ti Ti1 1 0.52 0.5 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.41 0.0 0.5 1.0\n", "composition": "FMgNOTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.18 0.00 0.00\nTi\n0.52 0.50 0.50\nN\n0.43 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.41 0.00 0.50", "composition_energy": 0.307, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13419", "zmatrix": "K\nRe 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Re].[Re]\nO (1c) [Re]O[Re]\nRe (1d) [O][Re](F)(F)([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_KReO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KReO2F\n_chemical_formula_sum 'K1 Re1 O2 F1'\n_cell_volume 66.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2Re", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.271, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13426", "zmatrix": "La\nCu 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La](F)(F)(F)(F)([O])([O])([O])([O])([N])([N])[N]\nF (1b) F[Cu].[Cu]\nN (1c) [Cu][N][Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [N][Cu](F)(F)([O])([O])[N]", "cif_p1": "data_LaCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCuNOF\n_chemical_formula_sum 'La1 Cu1 N1 O1 F1'\n_cell_volume 64.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFLaNO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLa\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.201, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13439", "zmatrix": "Ta\nAs 1 3.2\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nTa (1a) [N][Ta]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_TaAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAsN3\n_chemical_formula_sum 'Ta1 As1 N3'\n_cell_volume 51.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsN3Ta", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nTa\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.597, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13447", "zmatrix": "Mo\nPt 1 3.0\nN 2 2.1 1 45\nN 2 2.1 1 45 3 166\nN 1 1.8 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N]\nN (1b) [Mo][N][Mo]\nMo (1b) [N][Mo]([N])([N])([N])([N])[N]\nN (2c) [N][Mo][N]([Mo][N])([Pt])[Pt]", "cif_p1": "data_MoPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPtN3\n_chemical_formula_sum 'Mo1 Pt1 N3'\n_cell_volume 69.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.42 0.5 0.5 1.0\n Pt Pt0 1 0.26 0.0 0.0 1.0\n N N2 1 0.3 0.0 0.5 1.0\n N N3 1 0.3 0.5 0.0 1.0\n N N4 1 0.85 0.5 0.5 1.0\n", "composition": "MoN3Pt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMo\n0.42 0.50 0.50\nPt\n0.26 0.00 0.00\nN\n0.30 0.00 0.50\nN\n0.30 0.50 0.00\nN\n0.85 0.50 0.50", "composition_energy": 0.343, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13455", "zmatrix": "Ba\nW 1 3.5\nN 2 2.2 1 51\nO 2 2.2 1 48 3 136\nO 1 2.2 3 53 4 63", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [N][W]([O])([O])[N]\nN (1b) [O][Ba][N]([Ba][O])([W])[W]\nO (1c) [W]O[W]([Ba][O])[Ba][O]\nO (1d) [O][Ba]O[Ba].[N].[N].[O]\nBa (1d) [O][Ba][O].[N].[N].[O].[O]", "cif_p1": "data_BaWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaWNO2\n_chemical_formula_sum 'Ba1 W1 N1 O2'\n_cell_volume 83.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.57 0.5 0.5 1.0\n W W0 1 0.2 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n O O3 1 0.25 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "BaNO2W", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.57 0.50 0.50\nW\n0.20 0.00 0.00\nN\n0.20 0.00 0.50\nO\n0.25 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.6200000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13457", "zmatrix": "Be\nAl 1 2.7\nN 2 1.9 1 45\nO 2 1.9 3 89 1 -89\nF 2 1.9 1 45 3 -178", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [N][Be][N].[F].[F]\nF (1b) F[Al].[Be].[Be].[Al]\nN (1c) [Be][N]([Al])([Al])[Be]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al](F)(F)([O])([O])[N]", "cif_p1": "data_BeAlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAlNOF\n_chemical_formula_sum 'Be1 Al1 N1 O1 F1'\n_cell_volume 53.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.65 0.0 0.0 1.0\n Al Al1 1 0.67 0.5 0.5 1.0\n N N3 1 0.66 0.5 0.0 1.0\n O O4 1 0.17 0.5 0.5 1.0\n F F2 1 0.67 0.0 0.5 1.0\n", "composition": "AlBeFNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nBe\n0.65 0.00 0.00\nAl\n0.67 0.50 0.50\nN\n0.66 0.50 0.00\nO\n0.17 0.50 0.50\nF\n0.67 0.00 0.50", "composition_energy": 0.7690000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13466", "zmatrix": "Cs\nAu 1 3.8\nN 2 2.2 1 50\nO 2 2.2 1 50 3 132\nO 2 2.3 4 81 3 -82", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Au][N]([Au][O])([Cs])[Cs]\nO (1c) [O][Au]O[Au]O[Cs].[Cs]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au]([O])([O])([O])([O])[N]", "cif_p1": "data_CsAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAuNO2\n_chemical_formula_sum 'Cs1 Au1 N1 O2'\n_cell_volume 79.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.55 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AuCsNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.00 0.00 0.00\nAu\n0.55 0.50 0.50\nN\n0.48 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.273, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13483", "zmatrix": "Na\nGe 1 3.4\nN 2 1.9 1 54\nN 2 1.9 1 54 3 121\nN 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [N][Na].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Ge][N][Ge]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (2c) [Ge][N][Ge]", "cif_p1": "data_NaGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaGeN3\n_chemical_formula_sum 'Na1 Ge1 N3'\n_cell_volume 58.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN3Na", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6160000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13495", "zmatrix": "Li\nCa 1 3.4\nN 1 1.9 2 54\nO 1 1.9 3 90 2 -45\nO 1 1.9 3 89 2 45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N][Ca][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Li][N][Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[O].[O]", "cif_p1": "data_LiCaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCaNO2\n_chemical_formula_sum 'Li1 Ca1 N1 O2'\n_cell_volume 57.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.5 0.5 0.5 1.0\n Ca Ca0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaLiNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLi\n0.50 0.50 0.50\nCa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.452, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13499", "zmatrix": "Zn\nCr 1 2.9\nN 2 2.0 1 46\nN 2 2.0 1 46 3 157\nO 1 1.9 3 109 4 -108", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N][Cr]([N])([N])[N]\nZn (1b) [N][Zn]([O])([O])([N])([N])[N]\nO (1b) [Zn]O[Zn]([N])([N])([N])[N]\nN (2c) [O][Zn][N]([Zn][O])([Cr])[Cr]", "cif_p1": "data_ZnCrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCrN2O\n_chemical_formula_sum 'Zn1 Cr1 N2 O1'\n_cell_volume 61.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Cr Cr0 1 0.31 0.0 0.0 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CrN2OZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.51 0.50 0.50\nCr\n0.31 0.00 0.00\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.337, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13506", "zmatrix": "La\nRe 1 3.6\nN 2 2.1 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La](F)(F)(F)(F)([O])([O])([O])([O])([N])([N])[N]\nF (1b) F[Re].[Re]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_LaReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaReNOF\n_chemical_formula_sum 'La1 Re1 N1 O1 F1'\n_cell_volume 69.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaNORe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.262, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13508", "zmatrix": "Mg\nAu 1 3.5\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Mg].[Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[O].[O].[F].[F]", "cif_p1": "data_MgAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgAuO2F\n_chemical_formula_sum 'Mg1 Au1 O2 F1'\n_cell_volume 62.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFMgO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.32, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13509", "zmatrix": "Cs\nRe 1 4.2\nN 1 2.4 2 55\nO 1 2.4 3 90 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Re]\nF (1b) F[Cs].[Cs]\nN (1c) [Cs][N][Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[F].[F]", "cif_p1": "data_CsReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsReNOF\n_chemical_formula_sum 'Cs1 Re1 N1 O1 F1'\n_cell_volume 115.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFNORe", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCs\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.29, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13512", "zmatrix": "Te\nRu 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 54 3 121\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nN (1b) [Ru][N][Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_TeRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeRuNO2\n_chemical_formula_sum 'Te1 Ru1 N1 O2'\n_cell_volume 63.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RuTe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTe\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.643, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13513", "zmatrix": "Te\nRh 1 3.2\nN 2 2.0 1 45\nN 2 2.0 1 45 3 157\nO 2 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [N][Te][N].[N].[N].[O].[O].[O].[O]\nRh (1b) [N][Rh]([O])([O])([N])([N])[N]\nO (1b) [Rh]O[Rh]([N])([N])([N])[N]\nN (2c) [O][Rh][N]([Rh][O])([Te])[Te]", "cif_p1": "data_TeRhN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeRhN2O\n_chemical_formula_sum 'Te1 Rh1 N2 O1'\n_cell_volume 64.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.13 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "N2ORhTe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTe\n0.13 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.649, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13516", "zmatrix": "Mg\nBe 1 3.0\nO 2 1.7 1 55\nO 2 1.7 1 55 3 120\nO 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nBe (1a) [O][Be][O].[O].[O].[O].[O]\nMg (1b) [O][Mg][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Be]O[Be]", "cif_p1": "data_MgBeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgBeO3\n_chemical_formula_sum 'Mg1 Be1 O3'\n_cell_volume 42.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeMgO3", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nMg\n0.00 0.00 0.00\nBe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.376, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13520", "zmatrix": "Cr\nMo 1 3.6\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Mo].[Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [O][Mo](F)(F)([O])([O])[O]", "cif_p1": "data_CrMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrMoO2F\n_chemical_formula_sum 'Cr1 Mo1 O2 F1'\n_cell_volume 68.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFMoO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCr\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.241, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13521", "zmatrix": "Mn\nB 1 2.7\nO 2 1.9 1 45\nO 2 1.9 1 45 3 173\nO 1 2.0 3 77 4 77", "atoms_params": {}, "local_env": "P4mm\nB (1a) [O][B]([O])([O])[O]\nO (1b) [Mn]O[Mn]\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nO (2c) [B]O[B].[O][Mn].[O][Mn]", "cif_p1": "data_MnBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnBO3\n_chemical_formula_sum 'Mn1 B1 O3'\n_cell_volume 51.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.56 0.5 0.5 1.0\n B B0 1 0.37 0.0 0.0 1.0\n O O2 1 0.44 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BMnO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMn\n0.56 0.50 0.50\nB\n0.37 0.00 0.00\nO\n0.44 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.373, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13523", "zmatrix": "K\nIr 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KIrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KIrO2F\n_chemical_formula_sum 'K1 Ir1 O2 F1'\n_cell_volume 95.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrKO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.27799999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13525", "zmatrix": "Hg\nMo 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo]", "cif_p1": "data_HgMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgMoO3\n_chemical_formula_sum 'Hg1 Mo1 O3'\n_cell_volume 65.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgMoO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHg\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.621, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13537", "zmatrix": "K\nFe 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 45\nO 1 2.1 3 45 4 -55", "atoms_params": {}, "local_env": "P4/mmm\nFe (1b) [O][Fe]([O])([O])[O]\nK (1c) [O][K].[O]\nO (1d) [K]O[K].[O].[O].[O].[O]\nO (2e) [Fe]O[Fe].[O].[O]", "cif_p1": "data_KFeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KFeO3\n_chemical_formula_sum 'K1 Fe1 O3'\n_cell_volume 70.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.1 0.5 0.5 1.0\n Fe Fe0 1 0.6 0.0 0.0 1.0\n O O2 1 0.6 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.6 0.5 0.5 1.0\n", "composition": "FeKO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.10 0.50 0.50\nFe\n0.60 0.00 0.00\nO\n0.60 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.60 0.50 0.50", "composition_energy": 0.22799999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13542", "zmatrix": "Cs\nK 1 4.0\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[K]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[N].[N].[N].[N].[O]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsKN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsKN2O\n_chemical_formula_sum 'Cs1 K1 N2 O1'\n_cell_volume 93.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n K K0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CsKN2O", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.51 0.50 0.50\nK\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.278, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13543", "zmatrix": "Zr\nGe 1 3.1\nN 2 2.2 1 44\nN 2 2.2 1 44 3 176\nO 1 1.9 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N][Ge]([N])([N])[N]\nZr (1b) [N][Zr]([O])([O])([N])([N])[N]\nO (1b) [Zr]O[Zr]\nN (2c) [O][Zr][N]([Zr][O])([Ge])[Ge]", "cif_p1": "data_ZrGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGeN2O\n_chemical_formula_sum 'Zr1 Ge1 N2 O1'\n_cell_volume 75.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.28 0.0 0.0 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "GeN2OZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.50 0.50 0.50\nGe\n0.28 0.00 0.00\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.6460000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13554", "zmatrix": "Y\nTe 1 3.5\nN 2 2.2 1 46\nO 2 2.5 3 99 1 -120\nF 4 2.3 2 74 3 90", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y](F)(F)[N]\nF (1b) [O][Te].[O][Te].F[Y].[Y]\nN (1c) [O][Te][N]([Te][O])([Y])[Y]\nTe (1d) [N][Te][O].[N].[O]\nO (1d) [Te]O[Te].[F].[F]", "cif_p1": "data_YTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTeNOF\n_chemical_formula_sum 'Y1 Te1 N1 O1 F1'\n_cell_volume 84.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.96 0.0 0.0 1.0\n Te Te1 1 0.59 0.5 0.5 1.0\n N N3 1 0.67 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n F F2 1 0.18 0.0 0.5 1.0\n", "composition": "FNOTeY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.96 0.00 0.00\nTe\n0.59 0.50 0.50\nN\n0.67 0.50 0.00\nO\n0.03 0.50 0.50\nF\n0.18 0.00 0.50", "composition_energy": 0.649, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13555", "zmatrix": "Sr\nZn 1 3.4\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nZn (1b) [O][Zn]([O])([O])([O])([O])[O]\nO (1b) [Zn]O[Zn]\nO (2c) [Zn]O[Zn]", "cif_p1": "data_SrZnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZnO3\n_chemical_formula_sum 'Sr1 Zn1 O3'\n_cell_volume 61.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Zn Zn1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3SrZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSr\n0.00 0.00 0.00\nZn\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5389999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13564", "zmatrix": "Cs\nAl 1 3.6\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [N][Cs].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Al][N][Al]\nAl (1b) [N][Al]([N])([N])([N])([N])[N]\nN (2c) [Al][N][Al]", "cif_p1": "data_CsAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAlN3\n_chemical_formula_sum 'Cs1 Al1 N3'\n_cell_volume 73.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlCsN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCs\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7569999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13569", "zmatrix": "Sr\nPd 1 3.5\nS 2 2.3 1 62\nO 2 2.2 1 54 3 -110\nO 2 2.4 3 74 4 86", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Pd]S([Pd][O])([Sr])([Sr])([Sr])[Sr]\nO (1c) O1[Pd]2[Sr][Pd]1[Sr]2\nPd (1d) [O][Pd]([S])([S])([O])([O])[O]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_SrPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPdSO2\n_chemical_formula_sum 'Sr1 Pd1 S1 O2'\n_cell_volume 84.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.96 0.0 0.0 1.0\n Pd Pd1 1 0.58 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.54 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "O2PdSSr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.96 0.00 0.00\nPd\n0.58 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.54 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.677, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13570", "zmatrix": "Ir\nPb 1 3.6\nN 1 2.1 2 56\nO 1 2.1 2 54 3 121\nF 1 2.1 4 88 3 -90", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[Ir].[Ir]\nN (1c) [Ir][N][Ir].[Pb].[Pb]\nO (1d) [Ir]O[Ir]\nIr (1d) [N][Ir](F)(F)([O])([O])[N]", "cif_p1": "data_IrPbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPbNOF\n_chemical_formula_sum 'Ir1 Pb1 N1 O1 F1'\n_cell_volume 71.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.52 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.53 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrNOPb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIr\n0.52 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.53 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.915, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13573", "zmatrix": "Zn\nAu 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Au].[Au]\nO (1c) [Au]O[Au]\nO (1d) [Au]O[Au]\nAu (1d) [O][Au](F)(F)([O])([O])[O]", "cif_p1": "data_ZnAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnAuO2F\n_chemical_formula_sum 'Zn1 Au1 O2 F1'\n_cell_volume 75.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFO2Zn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZn\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.333, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13587", "zmatrix": "Hf\nNi 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1b) F[Hf].[Hf]\nN (1c) [Hf][N][Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf](F)(F)([O])([O])[N]", "cif_p1": "data_HfNiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfNiNOF\n_chemical_formula_sum 'Hf1 Ni1 N1 O1 F1'\n_cell_volume 73.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfNNiO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.266, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13590", "zmatrix": "Ga\nGe 1 3.4\nN 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 3 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nN (1b) [Ga][N][Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [N][Ga]([O])[N].[O].[O].[O]", "cif_p1": "data_GaGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaGeNO2\n_chemical_formula_sum 'Ga1 Ge1 N1 O2'\n_cell_volume 61.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaGeNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9830000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13609", "zmatrix": "Rb\nMn 1 3.5\nN 2 2.0 1 52\nO 2 2.0 1 52 3 127\nO 2 1.8 3 94 4 -95", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Mn][N]([Rb])([Rb])[Mn]\nO (1c) [Mn]O[Mn]([Rb])[Rb]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]", "cif_p1": "data_RbMnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbMnNO2\n_chemical_formula_sum 'Rb1 Mn1 N1 O2'\n_cell_volume 61.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.01 0.0 0.0 1.0\n Mn Mn1 1 0.53 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "MnNO2Rb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRb\n0.01 0.00 0.00\nMn\n0.53 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.242, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13618", "zmatrix": "Si\nSb 1 3.2\nN 1 1.8 2 55\nO 1 1.8 2 55 3 120\nO 1 1.8 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sb]\nN (1b) [Si][N][Si]\nO (1c) [Si]O[Si]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_SiSbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiSbNO2\n_chemical_formula_sum 'Si1 Sb1 N1 O2'\n_cell_volume 50.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2SbSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSi\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7733786407766992, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13623", "zmatrix": "La\nRh 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nN 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Rh]\nN (1b) [La][N][La]\nLa (1b) [N][La]([N])([N])([N])([N])[N]\nN (2c) [La][N][La]", "cif_p1": "data_LaRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaRhN3\n_chemical_formula_sum 'La1 Rh1 N3'\n_cell_volume 86.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LaN3Rh", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.277, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13628", "zmatrix": "Ti\nAl 1 2.9\nN 2 2.0 1 44\nO 2 2.0 1 44 3 176\nO 1 1.7 4 103 3 104", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N][Al]([O])([O])[N]\nN (1b) [O][Ti][N]([Ti][O])([Al])[Al]\nO (1c) [Al]O[Al].[O][Ti].[O][Ti]\nTi (1d) [N][Ti]([O])([O])([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiAlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAlNO2\n_chemical_formula_sum 'Ti1 Al1 N1 O2'\n_cell_volume 59.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.53 0.5 0.5 1.0\n Al Al0 1 0.32 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AlNO2Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.53 0.50 0.50\nAl\n0.32 0.00 0.00\nN\n0.41 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.7110000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13647", "zmatrix": "Sn\nB 1 3.7\nS 2 2.1 1 44\nO 2 2.1 1 47 3 144\nO 2 1.4 4 105 3 108", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [S][Sn][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [B]S([Sn])([Sn])[B].[O].[O].[O].[O].[O].[O]\nO (1c) [B].[B].[O].[O].[O].[Sn].[Sn].[Sn].[Sn]\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_SnBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnBSO2\n_chemical_formula_sum 'Sn1 B1 S1 O2'\n_cell_volume 62.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.01 0.0 0.0 1.0\n B B1 1 0.61 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BO2SSn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSn\n0.01 0.00 0.00\nB\n0.61 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 1.141, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13652", "zmatrix": "Ti\nPb 1 3.5\nO 1 2.0 2 55\nO 1 2.1 2 55 3 120\nF 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[Ti].[Ti]\nO (1c) [Ti]O[Ti]\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPbO2F\n_chemical_formula_sum 'Ti1 Pb1 O2 F1'\n_cell_volume 68.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PbTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8500000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13657", "zmatrix": "Ca\nAg 1 4.3\nS 1 2.4 2 54\nO 1 2.4 3 90 2 -44\nO 1 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Ag]\nS (1b) [Ca]S[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[O].[O].[S].[S]", "cif_p1": "data_CaAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAgSO2\n_chemical_formula_sum 'Ca1 Ag1 S1 O2'\n_cell_volume 117.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgCaO2S", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCa\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6680000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13665", "zmatrix": "Mg\nPd 1 3.0\nO 2 2.0 1 44\nO 2 2.0 1 44 3 170\nO 2 2.1 4 78 3 -78", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [O][Mg][O].[O].[O]\nPd (1b) [O][Pd]([O])([O])([O])([O])[O]\nO (1b) [Pd]O[Pd]([O])([O])([O])[O]\nO (2c) [O][Pd]O[Pd][O].[Mg].[Mg]", "cif_p1": "data_MgPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPdO3\n_chemical_formula_sum 'Mg1 Pd1 O3'\n_cell_volume 64.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.25 0.0 0.0 1.0\n Pd Pd1 1 0.53 0.5 0.5 1.0\n O O2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "MgO3Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.25 0.00 0.00\nPd\n0.53 0.50 0.50\nO\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.339, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13666", "zmatrix": "Mg\nSi 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Mg].[Mg]\nN (1c) [Mg][N][Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg]F.[N].[N].[O].[F]", "cif_p1": "data_MgSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSiNOF\n_chemical_formula_sum 'Mg1 Si1 N1 O1 F1'\n_cell_volume 65.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgNOSi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.425378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13669", "zmatrix": "Mo\nMo 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Mo].[Mo]\nN (1c) [Mo][N][Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo](F)(F)([O])([O])[N]", "cif_p1": "data_Mo2NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo2NOF\n_chemical_formula_sum 'Mo2 N1 O1 F1'\n_cell_volume 67.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMo2NO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMo\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.291, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13672", "zmatrix": "Ta\nTa 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 90 1 -44\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ta]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta]\nO (2c) [Ta]O[Ta]", "cif_p1": "data_Ta2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2O3\n_chemical_formula_sum 'Ta2 O3'\n_cell_volume 66.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3Ta2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.342, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13673", "zmatrix": "Mg\nTi 1 3.4\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nN 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mg]\nTi (1b) [N][Ti]([N])([N])([N])([N])[N]\nN (1b) [Ti][N][Ti]\nN (2c) [Ti][N][Ti]", "cif_p1": "data_MgTiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTiN3\n_chemical_formula_sum 'Mg1 Ti1 N3'\n_cell_volume 60.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MgN3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.00 0.00 0.00\nTi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.335, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13679", "zmatrix": "Y\nGa 1 3.4\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nGa (1a) [O][Ga]([O])[O].[O].[O].[O]\nY (1b) [O][Y]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Ga]O[Ga]", "cif_p1": "data_YGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGaO3\n_chemical_formula_sum 'Y1 Ga1 O3'\n_cell_volume 58.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaO3Y", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nY\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.667, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13691", "zmatrix": "Y\nCr 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Cr]O[Cr]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr]", "cif_p1": "data_YCrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCrO3\n_chemical_formula_sum 'Y1 Cr1 O3'\n_cell_volume 56.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrO3Y", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nY\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.267, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13693", "zmatrix": "Ti\nNb 1 3.1\nS 1 2.3 2 57\nO 1 2.1 2 46 3 -130\nO 1 2.5 3 65 4 90", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O][Nb]([S])([S])[O]\nS (1b) [O][Ti@]12[Nb]3[S@@]42[Nb]1[Ti@@]34[O]\nO (1c) [O][Ti@]12O[Ti@]([Nb]1)([Nb]2)[O]\nTi (1d) [O][Ti]([S])([S])([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiNbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNbSO2\n_chemical_formula_sum 'Ti1 Nb1 S1 O2'\n_cell_volume 76.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.63 0.5 0.5 1.0\n Nb Nb0 1 0.76 0.0 0.0 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "NbO2STi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTi\n0.63 0.50 0.50\nNb\n0.76 0.00 0.00\nS\n0.40 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.47000000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13695", "zmatrix": "Ge\nRu 1 3.1\nN 2 2.1 1 42\nN 2 2.1 1 42 3 178\nN 2 1.7 3 108 4 -107", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N][Ge]([N])([N])[N]\nRu (1b) [N][Ru]([N])([N])([N])([N])[N]\nN (1b) [Ru][N][Ru]\nN (2c) [N][Ru][N]([Ru][N])([Ge])[Ge]", "cif_p1": "data_GeRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeRuN3\n_chemical_formula_sum 'Ge1 Ru1 N3'\n_cell_volume 63.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.21 0.0 0.0 1.0\n Ru Ru1 1 0.54 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "GeN3Ru", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGe\n0.21 0.00 0.00\nRu\n0.54 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.6419999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13699", "zmatrix": "Na\nV 1 3.3\nS 2 2.3 1 64\nO 2 2.1 1 52 3 -111\nO 2 1.7 4 92 1 54", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][V]S([V][O])([Na])([Na])([Na])[Na]\nO (1c) [V]O[V]([Na])[Na]\nO (1d) O=[V]\nV (1d) [O][V]([S])([S])([O])[O]", "cif_p1": "data_NaVSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaVSO2\n_chemical_formula_sum 'Na1 V1 S1 O2'\n_cell_volume 76.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.94 0.0 0.0 1.0\n V V1 1 0.6 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "NaO2SV", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.94 0.00 0.00\nV\n0.60 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.58 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.44, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13704", "zmatrix": "Ca\nV 1 3.1\nO 2 2.1 1 45\nO 2 2.1 1 45 3 -162\nO 1 2.2 3 70 4 -71", "atoms_params": {}, "local_env": "P4mm\nV (1a) [O][V]([O])([O])[O]\nO (1b) [O][Ca]O[Ca].[O].[O].[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [V]O[V]([Ca][O])[Ca][O]", "cif_p1": "data_CaVO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaVO3\n_chemical_formula_sum 'Ca1 V1 O3'\n_cell_volume 73.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.16 0.5 0.5 1.0\n V V0 1 0.4 0.0 0.0 1.0\n O O2 1 0.34 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.67 0.5 0.5 1.0\n", "composition": "CaO3V", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.16 0.50 0.50\nV\n0.40 0.00 0.00\nO\n0.34 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.67 0.50 0.50", "composition_energy": 0.434, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13714", "zmatrix": "K\nTl 1 4.5\nN 1 2.6 2 55\nN 1 2.6 3 90 2 -45\nN 1 2.6 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Tl]\nK (1b) [N][K].[N].[N].[N].[N].[N]\nN (3c) [K][N][K]", "cif_p1": "data_KTlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.21\n_cell_length_b 5.21\n_cell_length_c 5.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTlN3\n_chemical_formula_sum 'K1 Tl1 N3'\n_cell_volume 141.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "KN3Tl", "crystal_llm_rep": "5.2 5.2 5.2\n90 90 90\nK\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.9219999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13716", "zmatrix": "Re\nOs 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nOs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Os]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_ReOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReOsN3\n_chemical_formula_sum 'Re1 Os1 N3'\n_cell_volume 57.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3OsRe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.31000000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13717", "zmatrix": "Ti\nGe 1 3.4\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)([O])[N].[O].[F]", "cif_p1": "data_TiGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGeNOF\n_chemical_formula_sum 'Ti1 Ge1 N1 O1 F1'\n_cell_volume 58.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeNOTi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5750000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13718", "zmatrix": "Zr\nGa 1 3.7\nO 1 2.1 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.1 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGaO2F\n_chemical_formula_sum 'Zr1 Ga1 O2 F1'\n_cell_volume 76.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6540000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13721", "zmatrix": "Ti\nCo 1 3.0\nN 1 2.1 2 44\nO 1 1.8 3 103 2 107\nF 1 2.0 2 47 4 -74", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N][Co](F)(F)[N]\nF (1b) [O][Ti]1[Co][Ti]([Co]1)([O])F\nN (1c) [O][Ti][N]([Ti][O])([Co])[Co]\nTi (1d) [N][Ti](F)(F)([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCoNOF\n_chemical_formula_sum 'Ti1 Co1 N1 O1 F1'\n_cell_volume 64.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.49 0.5 0.5 1.0\n Co Co0 1 0.22 0.0 0.0 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "CoFNOTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.49 0.50 0.50\nCo\n0.22 0.00 0.00\nN\n0.38 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.21000000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13725", "zmatrix": "Na\nPt 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Na].[Na]\nN (1c) [Na][N][Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[N].[N].[O].[F].[F]", "cif_p1": "data_NaPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPtNOF\n_chemical_formula_sum 'Na1 Pt1 N1 O1 F1'\n_cell_volume 72.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNaOPt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.289, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13732", "zmatrix": "Cs\nCd 1 4.1\nN 2 2.3 1 54\nN 2 2.3 1 54 3 122\nN 2 2.4 3 88 4 88", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [N][Cs].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Cd][N][Cd]\nCd (1b) [N][Cd]([N])([N])([N])([N])[N]\nN (2c) [Cd][N]([Cs])([Cs])[Cd]", "cif_p1": "data_CsCdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCdN3\n_chemical_formula_sum 'Cs1 Cd1 N3'\n_cell_volume 102.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.52 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "CdCsN3", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCs\n0.00 0.00 0.00\nCd\n0.52 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.48000000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13734", "zmatrix": "Na\nIr 1 3.4\nO 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ir]\nO (1b) [Na]O[Na]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Na]O[Na]", "cif_p1": "data_NaIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaIrO3\n_chemical_formula_sum 'Na1 Ir1 O3'\n_cell_volume 61.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "IrNaO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.283, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13737", "zmatrix": "Y\nAu 1 3.9\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Y].[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_YAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAuO2F\n_chemical_formula_sum 'Y1 Au1 O2 F1'\n_cell_volume 87.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFO2Y", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28099999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13747", "zmatrix": "Li\nSn 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nO 2 2.1 3 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Sn][N][Sn]\nO (1c) [Sn]O[Sn]\nSn (1d) [N][Sn]([O])([O])[O].[N].[O]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_LiSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiSnNO2\n_chemical_formula_sum 'Li1 Sn1 N1 O2'\n_cell_volume 72.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiNO2Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLi\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7810000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13748", "zmatrix": "Cr\nOs 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cr]\nOs (1b) [N][Os]([O])([O])([N])([N])[N]\nO (1b) [Os]O[Os]\nN (2c) [Os][N][Os]", "cif_p1": "data_CrOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrOsN2O\n_chemical_formula_sum 'Cr1 Os1 N2 O1'\n_cell_volume 59.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrN2OOs", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.25, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13752", "zmatrix": "Be\nBe 1 3.0\nN 2 1.7 1 54\nN 2 1.7 1 54 3 121\nO 2 1.7 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [Be][N][Be]", "cif_p1": "data_Be2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.47\n_cell_length_b 3.47\n_cell_length_c 3.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be2N2O\n_chemical_formula_sum 'Be2 N2 O1'\n_cell_volume 41.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "Be2N2O", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.00 0.00 0.00\nBe\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.36800000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13753", "zmatrix": "Sc\nGe 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ge]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]\nN (2c) [Sc][N][Sc]", "cif_p1": "data_ScGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScGeN3\n_chemical_formula_sum 'Sc1 Ge1 N3'\n_cell_volume 73.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN3Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.605, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13756", "zmatrix": "Sn\nRu 1 3.3\nO 2 2.0 1 47\nO 2 2.0 1 47 3 147\nO 2 2.0 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [O][Sn]([O])([O])[O].[O].[O].[O].[O]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]\nO (2c) [O][Ru@]12O[Ru@]([Sn]1)([Sn]2)[O]", "cif_p1": "data_SnRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnRuO3\n_chemical_formula_sum 'Sn1 Ru1 O3'\n_cell_volume 65.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.07 0.0 0.0 1.0\n Ru Ru1 1 0.46 0.5 0.5 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "O3RuSn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSn\n0.07 0.00 0.00\nRu\n0.46 0.50 0.50\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.8030000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13768", "zmatrix": "Y\nSn 1 3.8\nO 1 2.2 2 55\nO 1 2.2 2 55 3 120\nO 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Sn]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (1b) [Y]O[Y]\nO (2c) [Y]O[Y]", "cif_p1": "data_YSnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSnO3\n_chemical_formula_sum 'Y1 Sn1 O3'\n_cell_volume 82.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3SnY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.819, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13769", "zmatrix": "Cs\nBa 1 4.5\nN 2 2.6 1 54\nO 2 2.6 3 89 1 -45\nF 2 2.6 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cs]\nF (1b) F[Ba].[Ba]\nN (1c) [Ba][N][Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba]F.[N].[N].[O].[F]", "cif_p1": "data_CsBaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.14\n_cell_length_b 5.14\n_cell_length_c 5.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBaNOF\n_chemical_formula_sum 'Cs1 Ba1 N1 O1 F1'\n_cell_volume 135.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Ba Ba1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaCsFNO", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nCs\n0.00 0.00 0.00\nBa\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5880000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13779", "zmatrix": "K\nPd 1 3.6\nN 2 2.0 1 52\nO 2 2.1 1 48 3 132\nO 2 2.1 4 79 3 -84", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Pd][N]([Pd][O])([K])[K]\nO (1c) [K]O[Pd]O[Pd]O[K]\nPd (1d) [N][Pd]([O])([O])([O])([O])[N]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_KPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPdNO2\n_chemical_formula_sum 'K1 Pd1 N1 O2'\n_cell_volume 67.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.54 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "KNO2Pd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.00 0.00 0.00\nPd\n0.54 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.272, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13786", "zmatrix": "Cr\nMo 1 3.0\nS 1 2.4 2 51\nO 1 2.1 2 45 3 143\nO 2 2.4 3 63 4 89", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr]([S])([S])[O]\nS (1b) [O][Mo@]12[Cr]3[S@]42[Cr]1[Mo@@]34[O]\nO (1c) [O][Mo]1[Cr]2O[Cr]1[Mo]2[O]\nO (1d) [Mo]O[Mo]([S])[S]\nMo (1d) [O][Mo]([S])([S])([O])([O])[O]", "cif_p1": "data_CrMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrMoSO2\n_chemical_formula_sum 'Cr1 Mo1 S1 O2'\n_cell_volume 79.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.6 0.0 0.0 1.0\n Mo Mo1 1 0.6 0.5 0.5 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "CrMoO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCr\n0.60 0.00 0.00\nMo\n0.60 0.50 0.50\nS\n0.35 0.00 0.50\nO\n0.59 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.465, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13787", "zmatrix": "Cr\nGe 1 3.0\nN 1 2.0 2 43\nN 1 2.0 2 43 3 171\nN 1 1.6 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N][Ge]([N])([N])[N]\nN (1b) [Cr][N][Cr]\nCr (1b) [N][Cr]([N])([N])([N])([N])[N]\nN (2c) [N][Cr][N]([Cr][N])([Ge])[Ge]", "cif_p1": "data_CrGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrGeN3\n_chemical_formula_sum 'Cr1 Ge1 N3'\n_cell_volume 57.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.53 0.5 0.5 1.0\n Ge Ge0 1 0.21 0.0 0.0 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n N N4 1 0.95 0.5 0.5 1.0\n", "composition": "CrGeN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.53 0.50 0.50\nGe\n0.21 0.00 0.00\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nN\n0.95 0.50 0.50", "composition_energy": 0.601, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13789", "zmatrix": "Sr\nGe 1 4.2\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [O][Sr]F.[N].[N].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGeNOF\n_chemical_formula_sum 'Sr1 Ge1 N1 O1 F1'\n_cell_volume 109.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeNOSr", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nSr\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7930000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13794", "zmatrix": "Be\nRh 1 2.8\nN 1 2.0 2 46\nO 1 2.0 2 45 3 165\nO 2 1.8 4 104 3 105", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [N][Be][N].[O].[O]\nN (1b) [O][Rh][N]([Rh][O])([Be])[Be]\nO (1c) [Be]O[Be].[O][Rh].[O][Rh]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]([O])([O])([N])[N]", "cif_p1": "data_BeRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeRhNO2\n_chemical_formula_sum 'Be1 Rh1 N1 O2'\n_cell_volume 59.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.34 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "BeNO2Rh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nBe\n0.34 0.00 0.00\nRh\n0.51 0.50 0.50\nN\n0.37 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.327, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13799", "zmatrix": "Ta\nBi 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Bi]\nTa (1b) [N][Ta]([O])([O])([N])([N])[N]\nO (1b) [Ta]O[Ta]\nN (2c) [Ta][N][Ta]", "cif_p1": "data_TaBiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaBiN2O\n_chemical_formula_sum 'Ta1 Bi1 N2 O1'\n_cell_volume 70.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiN2OTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nBi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7969999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13800", "zmatrix": "Rb\nRe 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_RbReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbReN3\n_chemical_formula_sum 'Rb1 Re1 N3'\n_cell_volume 64.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3RbRe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRb\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.31300000000000006, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13803", "zmatrix": "Os\nPb 1 3.2\nN 1 2.1 2 48\nN 1 2.1 2 48 3 147\nO 2 2.2 4 65 3 -67", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N]\nPb (1b) [N][Pb]([O])([O])[N].[N].[N]\nO (1b) [Pb]O[Pb]([N])([N])[N].[N]\nN (2c) [O][Pb][N]([Pb][O])([Os])[Os]", "cif_p1": "data_OsPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPbN2O\n_chemical_formula_sum 'Os1 Pb1 N2 O1'\n_cell_volume 75.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.46 0.0 0.0 1.0\n Pb Pb1 1 0.71 0.5 0.5 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "N2OOsPb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nOs\n0.46 0.00 0.00\nPb\n0.71 0.50 0.50\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 0.8980000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13809", "zmatrix": "Bi\nIr 1 3.3\nN 2 2.0 1 48\nO 2 2.1 1 47 3 144\nO 2 2.0 3 97 4 -100", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N][Bi]([O])[O].[N].[N].[N].[O].[O].[O].[O]\nN (1b) [O][Ir][N]([Ir][O])([Bi])[Bi]\nO (1c) [O][Ir@]12O[Ir@]([Bi]1)([Bi]2)[O]\nO (1d) [Ir]O[Ir]([O])[O]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_BiIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiIrNO2\n_chemical_formula_sum 'Bi1 Ir1 N1 O2'\n_cell_volume 66.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.07 0.0 0.0 1.0\n Ir Ir1 1 0.48 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BiIrNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBi\n0.07 0.00 0.00\nIr\n0.48 0.50 0.50\nN\n0.42 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.78, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13814", "zmatrix": "Bi\nBi 1 3.5\nN 2 2.3 1 44\nN 2 2.3 1 44 3 162\nN 2 2.3 4 75 3 -75", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N].[N].[N].[N].[N]\nN (1b) [Bi][N][Bi]([N])[N].[N].[N]\nBi (1b) [N][Bi]([N])[N].[N].[N].[N]\nN (2c) [N][Bi][N]([Bi][N])([Bi])[Bi]", "cif_p1": "data_Bi2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Bi2N3\n_chemical_formula_sum 'Bi2 N3'\n_cell_volume 83.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.13 0.0 0.0 1.0\n Bi Bi1 1 0.53 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "Bi2N3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBi\n0.13 0.00 0.00\nBi\n0.53 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 1.2429999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13815", "zmatrix": "Hf\nSc 1 3.2\nO 1 2.1 2 44\nO 1 2.1 2 44 3 167\nO 1 2.2 4 78 3 -78", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [O][Sc]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Hf]O[Hf]([O])([O])([O])[O]\nHf (1b) [O][Hf]([O])([O])([O])([O])[O]\nO (2c) [O][Hf]O[Hf][O].[Sc].[Sc]", "cif_p1": "data_HfScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfScO3\n_chemical_formula_sum 'Hf1 Sc1 O3'\n_cell_volume 70.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.6 0.5 0.5 1.0\n Sc Sc0 1 0.3 0.0 0.0 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "HfO3Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.60 0.50 0.50\nSc\n0.30 0.00 0.00\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.271, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13819", "zmatrix": "Nb\nCu 1 3.1\nS 2 2.3 1 51\nO 1 2.2 2 45 3 -152\nO 1 1.8 4 92 3 117", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O][Cu]([S])([S])[O]\nS (1b) [O][Nb@]12[Cu]3[S@]42[Cu]1[Nb@@]34[O]\nO (1c) [O][Nb@]12O[Nb@]([Cu]1)([Cu]2)[O]\nO (1d) O=[Nb]\nNb (1d) [O][Nb]([S])([S])([O])[O]", "cif_p1": "data_NbCuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCuSO2\n_chemical_formula_sum 'Nb1 Cu1 S1 O2'\n_cell_volume 84.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.47 0.5 0.5 1.0\n Cu Cu0 1 0.39 0.0 0.0 1.0\n S S2 1 0.22 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.88 0.5 0.5 1.0\n", "composition": "CuNbO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNb\n0.47 0.50 0.50\nCu\n0.39 0.00 0.00\nS\n0.22 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.88 0.50 0.50", "composition_energy": 0.458, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13829", "zmatrix": "Cs\nAg 1 4.2\nN 1 2.4 2 55\nN 1 2.4 2 55 3 120\nN 1 2.4 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ag]\nN (1b) [Cs][N][Cs]\nCs (1b) [N][Cs].[N].[N].[N].[N].[N]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84\n_cell_length_b 4.84\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAgN3\n_chemical_formula_sum 'Cs1 Ag1 N3'\n_cell_volume 113.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "AgCsN3", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.28800000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13846", "zmatrix": "Li\nAs 1 3.3\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[As]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAsN2O\n_chemical_formula_sum 'Li1 As1 N2 O1'\n_cell_volume 53.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsLiN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.532, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13847", "zmatrix": "Zr\nIr 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N][Zr]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Ir][N][Ir]\nO (1c) [Ir]O[Ir]\nO (1d) [Ir]O[Ir]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_ZrIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrIrNO2\n_chemical_formula_sum 'Zr1 Ir1 N1 O2'\n_cell_volume 59.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrNO2Zr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZr\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.331, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13859", "zmatrix": "As\nIr 1 3.2\nO 2 2.2 1 45\nO 1 2.5 3 69 2 -81\nF 2 2.1 1 48 4 -73", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O][Ir](F)(F)[O]\nF (1b) F[Ir].[O].[O].[As].[As].[Ir]\nO (1c) [Ir]O[Ir].[O].[O].[As].[As]\nO (1d) O=[As]\nAs (1d) [O][As]([O])[O].[F].[F]", "cif_p1": "data_AsIrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsIrO2F\n_chemical_formula_sum 'As1 Ir1 O2 F1'\n_cell_volume 77.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.6 0.5 0.5 1.0\n Ir Ir0 1 0.31 0.0 0.0 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.34 0.0 0.5 1.0\n", "composition": "AsFIrO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nAs\n0.60 0.50 0.50\nIr\n0.31 0.00 0.00\nO\n0.40 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.34 0.00 0.50", "composition_energy": 0.552, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13866", "zmatrix": "Mn\nZn 1 3.0\nN 1 2.0 2 43\nN 1 2.0 2 43 3 167\nN 1 1.6 3 105 4 -105", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N][Zn]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Mn][N][Mn]\nMn (1b) [N][Mn]([N])([N])([N])([N])[N]\nN (2c) [N][Mn][N]([Mn][N])([Zn])[Zn]", "cif_p1": "data_MnZnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnZnN3\n_chemical_formula_sum 'Mn1 Zn1 N3'\n_cell_volume 55.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.54 0.5 0.5 1.0\n Zn Zn0 1 0.18 0.0 0.0 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n N N4 1 0.96 0.5 0.5 1.0\n", "composition": "MnN3Zn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.54 0.50 0.50\nZn\n0.18 0.00 0.00\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nN\n0.96 0.50 0.50", "composition_energy": 0.34400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13867", "zmatrix": "Y\nB 1 3.3\nO 2 1.9 1 48\nO 2 1.4 3 102 1 130\nF 2 1.9 1 47 4 -70", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y](F)(F)([O])([O])[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Y].[B].[B].[Y]\nO (1c) [B]O[B].[Y][Y]\nO (1d) [B]=O\nB (1d) [O]B([O])[O].[F].[F]", "cif_p1": "data_YBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YBO2F\n_chemical_formula_sum 'Y1 B1 O2 F1'\n_cell_volume 52.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.04 0.0 0.0 1.0\n B B1 1 0.58 0.5 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "BFO2Y", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nY\n0.04 0.00 0.00\nB\n0.58 0.50 0.50\nO\n0.48 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.422, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13868", "zmatrix": "Hg\nOs 1 3.9\nS 1 2.3 2 54\nO 1 2.3 3 90 2 -44\nO 1 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Os]\nS (1b) [Hg]S[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg]([S])([S])([O])([O])[O]", "cif_p1": "data_HgOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgOsSO2\n_chemical_formula_sum 'Hg1 Os1 S1 O2'\n_cell_volume 91.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgO2OsS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nHg\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8160000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13870", "zmatrix": "Cd\nMo 1 3.3\nO 2 2.2 1 43\nO 2 2.2 1 43 3 169\nO 1 2.2 4 67 3 -69", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [O][Mo]([O])([O])[O]\nO (1b) [Cd]O[Cd]([O])([O])([O])[O]\nCd (1b) [O][Cd]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo].[O][Cd].[O][Cd]", "cif_p1": "data_CdMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdMoO3\n_chemical_formula_sum 'Cd1 Mo1 O3'\n_cell_volume 74.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.59 0.5 0.5 1.0\n Mo Mo0 1 0.24 0.0 0.0 1.0\n O O2 1 0.37 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "CdMoO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.59 0.50 0.50\nMo\n0.24 0.00 0.00\nO\n0.37 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.464, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13880", "zmatrix": "Hg\nAu 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Au].[Au]\nO (1c) [Au]O[Au]\nO (1d) [Au]O[Au]\nAu (1d) [O][Au](F)(F)([O])([O])[O]", "cif_p1": "data_HgAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgAuO2F\n_chemical_formula_sum 'Hg1 Au1 O2 F1'\n_cell_volume 78.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFHgO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHg\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5940000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13881", "zmatrix": "Sn\nTe 1 3.7\nS 1 2.5 2 42\nO 1 2.5 2 42 3 177\nO 1 2.0 4 109 3 109", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [S][Te][S].[O].[O].[O].[O].[O].[O]\nS (1b) [Sn]S([Te])([Te])[Sn].[O].[O]\nO (1c) [Sn]O[Sn].[O].[O].[Te].[Te]\nSn (1d) [O][Sn]([S])([O])[O].[O].[S]\nO (1d) [O][Sn].[Sn]", "cif_p1": "data_SnTeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnTeSO2\n_chemical_formula_sum 'Sn1 Te1 S1 O2'\n_cell_volume 101.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.54 0.5 0.5 1.0\n Te Te0 1 0.16 0.0 0.0 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "O2SSnTe", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSn\n0.54 0.50 0.50\nTe\n0.16 0.00 0.00\nS\n0.35 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 1.359, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13884", "zmatrix": "Ti\nV 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTi (1a) [N][Ti]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nV (1b) [N][V]([N])([N])([N])([N])[N]\nN (3c) [V][N][V]", "cif_p1": "data_TiVN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiVN3\n_chemical_formula_sum 'Ti1 V1 N3'\n_cell_volume 54.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3TiV", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nTi\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.24000000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13887", "zmatrix": "Sr\nTi 1 3.5\nS 2 2.3 1 63\nO 2 2.2 1 52 3 -113\nO 2 1.7 4 91 1 53", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Ti]S([Ti][O])([Sr])([Sr])([Sr])[Sr]\nO (1c) [O][Ti@]12O[Ti@]([Sr]1)([Sr]2)[O]\nO (1d) O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])[O]", "cif_p1": "data_SrTiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTiSO2\n_chemical_formula_sum 'Sr1 Ti1 S1 O2'\n_cell_volume 84.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.94 0.0 0.0 1.0\n Ti Ti1 1 0.58 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "O2SSrTi", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.94 0.00 0.00\nTi\n0.58 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.6460000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13890", "zmatrix": "V\nPb 1 3.4\nN 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 2 54 3 -119", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nN (1b) [V][N][V]\nO (1c) [V]O[V]\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPbNO2\n_chemical_formula_sum 'V1 Pb1 N1 O2'\n_cell_volume 61.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2PbV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8680000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13891", "zmatrix": "K\nPb 1 3.9\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pb]\nO (1b) [K]O[K]\nK (1b) [O][K].[N].[N].[N].[N].[O]\nN (2c) [K][N][K]", "cif_p1": "data_KPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPbN2O\n_chemical_formula_sum 'K1 Pb1 N2 O1'\n_cell_volume 90.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "KN2OPb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nK\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8960000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13894", "zmatrix": "Mo\nPt 1 3.5\nS 2 2.3 1 44\nO 2 2.3 1 43 3 167\nO 2 2.1 3 105 4 -106", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O][Mo]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Pt]S([Pt][O])([Mo])[Mo]\nO (1c) [O][Pt]O[Pt][O].[Mo].[Mo]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]\nO (1d) [Pt]O[Pt]([S])([S])([O])[O]", "cif_p1": "data_MoPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPtSO2\n_chemical_formula_sum 'Mo1 Pt1 S1 O2'\n_cell_volume 83.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.13 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "MoO2PtS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nMo\n0.13 0.00 0.00\nPt\n0.50 0.50 0.50\nS\n0.37 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.53, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13900", "zmatrix": "Ba\nMg 1 3.6\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nO 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Mg]O[Mg]\nMg (1b) [N][Mg][O].[N].[N].[N].[O]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_BaMgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaMgN2O\n_chemical_formula_sum 'Ba1 Mg1 N2 O1'\n_cell_volume 73.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaMgN2O", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.673, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13906", "zmatrix": "Sr\nPd 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Pd].[Pd]\nO (1c) [Pd]O[Pd]\nPd (1d) [O][Pd](F)(F)([O])([O])[O]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_SrPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPdO2F\n_chemical_formula_sum 'Sr1 Pd1 O2 F1'\n_cell_volume 73.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PdSr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSr\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.45299999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13909", "zmatrix": "Ca\nAg 1 4.0\nO 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nF 1 2.3 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[O].[O].[F].[F]", "cif_p1": "data_CaAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAgO2F\n_chemical_formula_sum 'Ca1 Ag1 O2 F1'\n_cell_volume 95.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgCaFO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCa\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.44399999999999995, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13911", "zmatrix": "Ca\nMn 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[O].[O].[F].[F]", "cif_p1": "data_CaMnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMnO2F\n_chemical_formula_sum 'Ca1 Mn1 O2 F1'\n_cell_volume 85.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFMnO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nMn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.421, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13913", "zmatrix": "Mg\nSb 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [O][Sb]([O])[O].[O].[O].[O]\nMg (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nO (3d) [Sb]O[Sb]", "cif_p1": "data_MgSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSbO3\n_chemical_formula_sum 'Mg1 Sb1 O3'\n_cell_volume 68.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgO3Sb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7400000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13921", "zmatrix": "In\nAg 1 3.3\nN 2 2.2 1 42\nO 2 2.1 1 46 3 165\nO 2 2.1 3 72 4 83", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N][In]([O])[N].[O].[O].[O].[O].[O]\nN (1b) [O][Ag][N]([Ag][O])([In])[In]\nO (1c) [O][Ag@]12O[Ag@]([In]1)([In]2)[O]\nO (1d) [Ag]O[Ag]([N])[N]\nAg (1d) [N][Ag]([O])([O])([O])([O])[N]", "cif_p1": "data_InAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAgNO2\n_chemical_formula_sum 'In1 Ag1 N1 O2'\n_cell_volume 73.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.2 0.0 0.0 1.0\n Ag Ag1 1 0.53 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AgInNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.20 0.00 0.00\nAg\n0.53 0.50 0.50\nN\n0.37 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.8240000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13932", "zmatrix": "Ga\nRu 1 3.1\nN 1 2.0 2 44\nN 1 2.0 2 44 3 163\nO 1 2.0 3 78 4 78", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Ga]([N])[N].[O][Ga].[N]\nGa (1b) [N][Ga]([O])[N].[N].[N].[O]\nN (2c) [O][Ga][N]([Ga][O])([Ru])[Ru]", "cif_p1": "data_GaRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaRuN2O\n_chemical_formula_sum 'Ga1 Ru1 N2 O1'\n_cell_volume 59.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.54 0.5 0.5 1.0\n Ru Ru0 1 0.2 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "GaN2ORu", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.54 0.50 0.50\nRu\n0.20 0.00 0.00\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.669, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13940", "zmatrix": "Ta\nPd 1 3.6\nO 1 2.0 2 54\nO 1 2.1 2 54 3 119\nF 1 2.0 2 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[Ta].[Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaPdO2F\n_chemical_formula_sum 'Ta1 Pd1 O2 F1'\n_cell_volume 68.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PdTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.299, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13951", "zmatrix": "Tl\nMo 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Tl].[Tl]\nN (1c) [Tl][N][Tl]\nTl (1d) [N][Tl]([O])[N].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlMoNOF\n_chemical_formula_sum 'Tl1 Mo1 N1 O1 F1'\n_cell_volume 83.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNOTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9150000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13956", "zmatrix": "La\nTe 1 4.0\nN 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nN (1b) [La][N][La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LaTeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTeNO2\n_chemical_formula_sum 'La1 Te1 N1 O2'\n_cell_volume 97.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaNO2Te", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLa\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6040000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13971", "zmatrix": "Nb\nHg 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Nb]\nF (1b) F[Hg].[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg](F)(F)([O])([O])[O]", "cif_p1": "data_NbHgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbHgO2F\n_chemical_formula_sum 'Nb1 Hg1 O2 F1'\n_cell_volume 82.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNbO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNb\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6140000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13978", "zmatrix": "Ba\nRu 1 3.6\nS 2 2.3 1 61\nO 2 2.2 1 54 3 -113\nO 2 2.5 3 77 4 88", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Ru]S1([Ba])([Ba])([Ba])[Ru]O[Ba]1\nO (1c) O1[Ru]2[Ba][Ru]1[Ba]2\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_BaRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaRuSO2\n_chemical_formula_sum 'Ba1 Ru1 S1 O2'\n_cell_volume 88.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.97 0.0 0.0 1.0\n Ru Ru1 1 0.57 0.5 0.5 1.0\n S S2 1 0.45 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BaO2RuS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.97 0.00 0.00\nRu\n0.57 0.50 0.50\nS\n0.45 0.00 0.50\nO\n0.55 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8140000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13979", "zmatrix": "Cd\nAs 1 3.3\nN 2 1.9 1 54\nN 2 1.9 1 54 3 121\nO 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cd]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [As][N][As]", "cif_p1": "data_CdAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAsN2O\n_chemical_formula_sum 'Cd1 As1 N2 O1'\n_cell_volume 57.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n As As1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsCdN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCd\n0.00 0.00 0.00\nAs\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7350000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13980", "zmatrix": "Sn\nB 1 3.4\nO 2 2.0 1 45\nO 2 1.3 3 106 1 128\nF 2 2.0 1 46 4 -72", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O][Sn][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [B].[B].[O].[O].[F].[Sn].[Sn]\nO (1c) [Sn]O[Sn].[B].[B].[O].[O]\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_SnBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnBO2F\n_chemical_formula_sum 'Sn1 B1 O2 F1'\n_cell_volume 55.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.05 0.0 0.0 1.0\n B B1 1 0.59 0.5 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "BFO2Sn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSn\n0.05 0.00 0.00\nB\n0.59 0.50 0.50\nO\n0.45 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.917, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13982", "zmatrix": "Ge\nPb 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 123\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pb]\nO (1b) [Ge]O[Ge]\nGe (1b) [N][Ge]([O])([N])[N].[N].[O]\nN (2c) [Ge][N][Ge].[Pb].[Pb]", "cif_p1": "data_GePbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePbN2O\n_chemical_formula_sum 'Ge1 Pb1 N2 O1'\n_cell_volume 62.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.02 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN2OPb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGe\n0.51 0.50 0.50\nPb\n0.02 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.24, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13984", "zmatrix": "Te\nMo 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo]", "cif_p1": "data_TeMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeMoO3\n_chemical_formula_sum 'Te1 Mo1 O3'\n_cell_volume 66.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoO3Te", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTe\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6340000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-13987", "zmatrix": "Ni\nAs 1 2.9\nN 2 2.0 1 43\nN 2 2.0 1 43 3 175\nO 2 1.7 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N][Ni]([N])([N])[N]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [O][As][N]([As][O])([Ni])[Ni]", "cif_p1": "data_NiAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAsN2O\n_chemical_formula_sum 'Ni1 As1 N2 O1'\n_cell_volume 54.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.23 0.0 0.0 1.0\n As As1 1 0.51 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AsN2NiO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNi\n0.23 0.00 0.00\nAs\n0.51 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.522, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13990", "zmatrix": "Sr\nY 1 3.7\nS 2 2.6 1 65\nO 1 2.5 2 43 3 -139\nO 3 2.4 1 45 4 -80", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y]([S])([S])[O]\nS (1b) [O][Sr]S([Sr][O])([Y])[Y]\nO (1c) [O][Sr]O[Sr][O].[Y].[Y]\nO (1d) [O][Sr]O[Sr][S].[O].[S]\nSr (1d) [O][Sr][O].[O].[O]", "cif_p1": "data_SrYSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrYSO2\n_chemical_formula_sum 'Sr1 Y1 S1 O2'\n_cell_volume 108.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.63 0.5 0.5 1.0\n Y Y0 1 0.32 0.0 0.0 1.0\n S S2 1 0.1 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.12 0.5 0.5 1.0\n", "composition": "O2SSrY", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nSr\n0.63 0.50 0.50\nY\n0.32 0.00 0.00\nS\n0.10 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.12 0.50 0.50", "composition_energy": 0.7010000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-13994", "zmatrix": "Mg\nPd 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Pd].[Pd]\nO (1c) [Pd]O[Pd]\nPd (1d) [O][Pd](F)(F)([O])([O])[O]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_MgPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPdO2F\n_chemical_formula_sum 'Mg1 Pd1 O2 F1'\n_cell_volume 67.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgO2Pd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.329, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14001", "zmatrix": "Ca\nIn 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [O][In]([O])[O].[O].[O].[O]\nCa (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ca]\nO (3d) [In]O[In]", "cif_p1": "data_CaInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaInO3\n_chemical_formula_sum 'Ca1 In1 O3'\n_cell_volume 72.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaInO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.0170000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14003", "zmatrix": "Ta\nB 1 2.9\nN 2 1.8 1 47\nN 2 1.8 1 47 3 143\nO 2 1.4 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nO (1b) [B][O]\nB (1b) [N][B]([O])([N])[N].[N]\nN (2c) [B][N]1([B])[Ta]2O[Ta]1O2", "cif_p1": "data_TaBN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.46\n_cell_length_b 3.46\n_cell_length_c 3.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaBN2O\n_chemical_formula_sum 'Ta1 B1 N2 O1'\n_cell_volume 41.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.09 0.0 0.0 1.0\n B B1 1 0.55 0.5 0.5 1.0\n N N2 1 0.46 0.0 0.5 1.0\n N N3 1 0.46 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BN2OTa", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nTa\n0.09 0.00 0.00\nB\n0.55 0.50 0.50\nN\n0.46 0.00 0.50\nN\n0.46 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.459, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14006", "zmatrix": "Cu\nB 1 3.1\nO 2 1.8 1 46\nO 2 1.4 3 103 1 129\nF 2 1.8 1 48 4 -69", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O][Cu](F)(F)[O].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) [B]F.[B].[Cu].[Cu]\nO (1c) [B]O[B].[O].[O].[Cu].[Cu]\nO (1d) [B]=O\nB (1d) [O][B](F)(F)[O].[O]", "cif_p1": "data_CuBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 3.51\n_cell_length_c 3.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuBO2F\n_chemical_formula_sum 'Cu1 B1 O2 F1'\n_cell_volume 43.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.04 0.0 0.0 1.0\n B B1 1 0.57 0.5 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "BCuFO2", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nCu\n0.04 0.00 0.00\nB\n0.57 0.50 0.50\nO\n0.45 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.355, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14014", "zmatrix": "Mg\nTi 1 3.1\nS 2 2.4 1 54\nO 2 2.2 1 45 3 -136\nO 2 2.6 3 66 4 91", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O][Mg][O].[S].[S]\nS (1b) [O][Ti]1[Mg]S21[Mg][Ti]2[O]\nO (1c) [O][Ti@]12O[Ti@]([Mg]1)([Mg]2)[O]\nO (1d) O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])[O]", "cif_p1": "data_MgTiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTiSO2\n_chemical_formula_sum 'Mg1 Ti1 S1 O2'\n_cell_volume 79.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.71 0.0 0.0 1.0\n Ti Ti1 1 0.61 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "MgO2STi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nMg\n0.71 0.00 0.00\nTi\n0.61 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.62 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.522, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14015", "zmatrix": "Ag\nPb 1 3.7\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pb]\nO (1b) [Ag]O[Ag]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [Ag][N][Ag]", "cif_p1": "data_AgPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgPbN2O\n_chemical_formula_sum 'Ag1 Pb1 N2 O1'\n_cell_volume 75.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgN2OPb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.897, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14018", "zmatrix": "Ca\nMg 1 3.6\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 1 2.1 3 45 4 55", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N][Mg][N].[N].[N]\nN (1b) [Ca][N][Ca].[N].[N].[N].[N]\nCa (1b) [N][Ca][N]\nN (2c) [Mg][N][Mg].[N].[N]", "cif_p1": "data_CaMgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMgN3\n_chemical_formula_sum 'Ca1 Mg1 N3'\n_cell_volume 72.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.72 0.5 0.5 1.0\n Mg Mg0 1 0.22 0.0 0.0 1.0\n N N2 1 0.22 0.0 0.5 1.0\n N N3 1 0.22 0.5 0.0 1.0\n N N4 1 0.22 0.5 0.5 1.0\n", "composition": "CaMgN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.72 0.50 0.50\nMg\n0.22 0.00 0.00\nN\n0.22 0.00 0.50\nN\n0.22 0.50 0.00\nN\n0.22 0.50 0.50", "composition_energy": 0.556, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14025", "zmatrix": "Re\nSi 1 3.4\nO 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nO 1 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Si]\nRe (1b) [O][Re]([O])([O])([O])([O])[O]\nO (1b) [Re]O[Re]\nO (2c) [Re]O[Re]", "cif_p1": "data_ReSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReSiO3\n_chemical_formula_sum 'Re1 Si1 O3'\n_cell_volume 59.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3ReSi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nSi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.38137864077669903, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14032", "zmatrix": "Si\nSn 1 3.2\nN 1 1.9 2 55\nN 1 1.9 3 90 2 -45\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sn]\nSi (1b) [N][Si]([N])([N])([N])([N])[N]\nN (1b) [Si][N][Si]\nN (2c) [Si][N][Si]", "cif_p1": "data_SiSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiSnN3\n_chemical_formula_sum 'Si1 Sn1 N3'\n_cell_volume 51.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.51 0.0 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "N3SiSn", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSi\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.51 0.00 0.50\nN\n0.51 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.9093786407766988, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14037", "zmatrix": "Rb\nGe 1 3.6\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nN 2 2.1 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Ge][N][Ge]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (2c) [Ge][N][Ge]", "cif_p1": "data_RbGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbGeN3\n_chemical_formula_sum 'Rb1 Ge1 N3'\n_cell_volume 70.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN3Rb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6259999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14039", "zmatrix": "Ti\nFe 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Fe].[Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [O][Fe](F)(F)([O])([O])[O]", "cif_p1": "data_TiFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiFeO2F\n_chemical_formula_sum 'Ti1 Fe1 O2 F1'\n_cell_volume 60.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeO2Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.2, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14040", "zmatrix": "Ge\nMo 1 3.0\nN 1 1.9 2 45\nN 1 1.9 2 45 3 155\nN 1 1.8 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([N])([N])[N].[N].[N].[N].[N]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (1b) [N][Ge]([N])([N])[N].[N][Ge]\nN (2c) [N][Ge][N]([Ge][N])([Mo])[Mo]", "cif_p1": "data_GeMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeMoN3\n_chemical_formula_sum 'Ge1 Mo1 N3'\n_cell_volume 55.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.52 0.5 0.5 1.0\n Mo Mo0 1 0.15 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "GeMoN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGe\n0.52 0.50 0.50\nMo\n0.15 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.6419999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14053", "zmatrix": "Sc\nNi 1 3.2\nO 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [O][Sc]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ni]O[Ni]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [Ni]O[Ni]", "cif_p1": "data_ScNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNiO3\n_chemical_formula_sum 'Sc1 Ni1 O3'\n_cell_volume 50.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NiO3Sc", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSc\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.214, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14058", "zmatrix": "Ti\nGe 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Ge].[Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [O][Ge](F)([O])[O].[O].[F]", "cif_p1": "data_TiGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGeO2F\n_chemical_formula_sum 'Ti1 Ge1 O2 F1'\n_cell_volume 62.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeO2Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5660000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14061", "zmatrix": "Y\nPt 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pt]\nY (1b) [N][Y]([O])([O])([N])([N])[N]\nO (1b) [Y]O[Y]\nN (2c) [Y][N][Y]", "cif_p1": "data_YPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YPtN2O\n_chemical_formula_sum 'Y1 Pt1 N2 O1'\n_cell_volume 84.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "N2OPtY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.35000000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14062", "zmatrix": "Hf\nW 1 3.8\nS 1 2.5 2 39\nO 1 2.2 2 57 3 147\nO 1 2.4 3 63 2 65", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [S][W][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Hf]S([Hf][O])([W])[W]\nO (1c) [O][Hf@]12O[Hf@]([W]1)([W]2)[O]\nO (1d) [Hf]O[Hf]([S])[S]\nHf (1d) [O][Hf]([S])([S])([O])([O])[O]", "cif_p1": "data_HfWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfWSO2\n_chemical_formula_sum 'Hf1 W1 S1 O2'\n_cell_volume 84.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.56 0.5 0.5 1.0\n W W0 1 0.04 0.0 0.0 1.0\n S S2 1 0.31 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfO2SW", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nHf\n0.56 0.50 0.50\nW\n0.04 0.00 0.00\nS\n0.31 0.00 0.50\nO\n0.58 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.533, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14063", "zmatrix": "Rb\nV 1 3.6\nO 2 2.1 1 53\nO 2 1.8 3 94 1 134\nF 2 2.1 4 94 1 45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[V][Rb].[V][Rb]\nO (1c) [Rb][V]O[V][Rb]\nV (1d) [O][V](F)(F)([O])([O])[O]\nO (1d) [V]O[V]", "cif_p1": "data_RbVO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbVO2F\n_chemical_formula_sum 'Rb1 V1 O2 F1'\n_cell_volume 70.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.01 0.0 0.0 1.0\n V V1 1 0.53 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RbV", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.01 0.00 0.00\nV\n0.53 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22599999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14069", "zmatrix": "Cs\nIn 1 3.9\nN 2 2.2 1 54\nN 2 2.2 1 54 3 121\nO 2 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [N][Cs].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [In]O[In]\nIn (1b) [N][In]([O])[N].[N].[N].[O]\nN (2c) [In][N][In]", "cif_p1": "data_CsInN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsInN2O\n_chemical_formula_sum 'Cs1 In1 N2 O1'\n_cell_volume 88.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n In In1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsInN2O", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.00 0.00 0.00\nIn\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8420000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14073", "zmatrix": "Sr\nAg 1 3.7\nN 2 2.1 1 52\nN 2 2.1 1 52 3 128\nO 2 2.1 4 85 3 -85", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Ag]O[Ag]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [O][Ag][N]1([Sr])[Sr]O[Ag]1", "cif_p1": "data_SrAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAgN2O\n_chemical_formula_sum 'Sr1 Ag1 N2 O1'\n_cell_volume 75.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.02 0.0 0.0 1.0\n Ag Ag1 1 0.53 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AgN2OSr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSr\n0.02 0.00 0.00\nAg\n0.53 0.50 0.50\nN\n0.49 0.00 0.50\nN\n0.49 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.469, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14082", "zmatrix": "B\nPd 1 2.9\nN 1 1.8 2 47\nN 1 1.8 2 47 3 145\nN 1 1.5 3 100 4 -99", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (1b) [B][N].[B]\nB (1b) [N][B]([N])([N])[N].[N].[N]\nN (2c) [B][N]1([B])[Pd]2[N][Pd]1[N]2", "cif_p1": "data_BPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.5\n_cell_length_b 3.5\n_cell_length_c 3.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPdN3\n_chemical_formula_sum 'B1 Pd1 N3'\n_cell_volume 42.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.54 0.5 0.5 1.0\n Pd Pd0 1 0.11 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n N N4 1 0.96 0.5 0.5 1.0\n", "composition": "BN3Pd", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nB\n0.54 0.50 0.50\nPd\n0.11 0.00 0.00\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nN\n0.96 0.50 0.50", "composition_energy": 0.435, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14093", "zmatrix": "Ti\nBi 1 3.4\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nTi (1a) [O][Ti]([O])([O])([O])([O])[O]\nBi (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nO (3d) [Ti]O[Ti]", "cif_p1": "data_TiBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiBiO3\n_chemical_formula_sum 'Ti1 Bi1 O3'\n_cell_volume 60.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiO3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7150000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14094", "zmatrix": "Sr\nB 1 3.4\nN 2 1.9 1 49\nO 2 1.9 1 49 3 134\nO 2 1.4 3 100 4 -101", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [B][N]([Sr])([Sr])[B]\nO (1c) [B]O[B].[Sr][Sr]\nO (1d) [B]=O\nB (1d) [N][B]([O])([O])[N].[O]", "cif_p1": "data_SrBNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBNO2\n_chemical_formula_sum 'Sr1 B1 N1 O2'\n_cell_volume 51.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.01 0.0 0.0 1.0\n B B1 1 0.58 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BNO2Sr", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSr\n0.01 0.00 0.00\nB\n0.58 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.6040000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14096", "zmatrix": "Bi\nPd 1 3.4\nN 2 2.1 1 45\nN 2 2.1 1 45 3 154\nN 2 2.2 4 77 3 -78", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N].[N].[N].[N].[N]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (1b) [Pd][N][Pd]([N])([N])([N])[N]\nN (2c) [N][Pd][N]([Pd][N])([Bi])[Bi]", "cif_p1": "data_BiPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiPdN3\n_chemical_formula_sum 'Bi1 Pd1 N3'\n_cell_volume 68.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.12 0.0 0.0 1.0\n Pd Pd1 1 0.53 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "BiN3Pd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBi\n0.12 0.00 0.00\nPd\n0.53 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.7729999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14101", "zmatrix": "Ru\nAu 1 3.6\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ru]\nO (1b) [Au]O[Au]\nAu (1b) [O][Au]([O])([O])([O])([O])[O]\nO (2c) [Au]O[Au]", "cif_p1": "data_RuAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuAuO3\n_chemical_formula_sum 'Ru1 Au1 O3'\n_cell_volume 68.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AuO3Ru", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRu\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14104", "zmatrix": "Cs\nCa 1 4.0\nO 2 2.3 1 55\nO 2 2.3 3 90 1 -45\nF 2 2.3 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) F[Cs].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[O].[O].[F].[F]", "cif_p1": "data_CsCaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsCaO2F\n_chemical_formula_sum 'Cs1 Ca1 O2 F1'\n_cell_volume 101.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaCsFO2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCs\n0.00 0.00 0.00\nCa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.45299999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14110", "zmatrix": "Al\nV 1 3.2\nN 1 1.8 2 55\nN 1 1.8 2 55 3 120\nO 1 1.8 2 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nV (1a) [N][V]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nO (1c) [Al]O[Al]\nAl (1d) [N][Al]([O])([O])([N])([N])[N]\nN (2e) [Al][N][Al]", "cif_p1": "data_AlVN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlVN2O\n_chemical_formula_sum 'Al1 V1 N2 O1'\n_cell_volume 50.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n V V0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlN2OV", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nAl\n0.50 0.50 0.50\nV\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7190000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14118", "zmatrix": "Ge\nOs 1 3.0\nN 1 2.0 2 44\nN 1 2.0 2 44 3 161\nN 1 1.8 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N].[N].[N].[N].[N]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (1b) [N][Ge]([N])([N])[N].[N][Ge]\nN (2c) [N][Ge][N]([Ge][N])([Os])[Os]", "cif_p1": "data_GeOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeOsN3\n_chemical_formula_sum 'Ge1 Os1 N3'\n_cell_volume 55.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.14 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "GeN3Os", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGe\n0.50 0.50 0.50\nOs\n0.14 0.00 0.00\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.623, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14127", "zmatrix": "Mo\nOs 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nMo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mo]\nO (1c) [Os]O[Os]\nOs (1d) [N][Os]([O])([O])([N])([N])[N]\nN (2e) [Os][N][Os]", "cif_p1": "data_MoOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoOsN2O\n_chemical_formula_sum 'Mo1 Os1 N2 O1'\n_cell_volume 58.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoN2OOs", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMo\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29100000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14129", "zmatrix": "Ni\nPd 1 3.4\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nPd (1b) [O][Pd]([O])([O])([O])([O])[O]\nO (1b) [Pd]O[Pd]\nO (2c) [Pd]O[Pd]", "cif_p1": "data_NiPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiPdO3\n_chemical_formula_sum 'Ni1 Pd1 O3'\n_cell_volume 60.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NiO3Pd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.00 0.00 0.00\nPd\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.243, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14130", "zmatrix": "Sr\nPd 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [N][Sr][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Pd].[Pd]\nN (1c) [Pd][N][Pd]\nPd (1d) [N][Pd](F)(F)([O])([O])[N]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_SrPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPdNOF\n_chemical_formula_sum 'Sr1 Pd1 N1 O1 F1'\n_cell_volume 72.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPdSr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSr\n0.00 0.00 0.00\nPd\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.46199999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14135", "zmatrix": "Ti\nNi 1 3.4\nN 1 1.9 2 55\nN 1 1.9 2 55 3 -119\nN 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ni]\nTi (1b) [N][Ti]([N])([N])([N])([N])[N]\nN (1b) [Ti][N][Ti]\nN (2c) [Ti][N][Ti]", "cif_p1": "data_TiNiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNiN3\n_chemical_formula_sum 'Ti1 Ni1 N3'\n_cell_volume 59.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NiTi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.51 0.50 0.50\nNi\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.23900000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14145", "zmatrix": "W\nAu 1 3.3\nN 1 2.0 2 46\nO 1 2.0 2 55 3 135\nO 1 1.9 4 86 3 101", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N][Au][N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][W][N]([W][O])([Au])[Au]\nO (1c) [O][W@]12O[W@]([Au]1)([Au]2)[O]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_WAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural WAuNO2\n_chemical_formula_sum 'W1 Au1 N1 O2'\n_cell_volume 64.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.09 0.0 0.0 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AuNO2W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nW\n0.50 0.50 0.50\nAu\n0.09 0.00 0.00\nN\n0.40 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.29500000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14150", "zmatrix": "Ca\nB 1 3.1\nN 2 2.1 1 55\nO 2 2.1 1 43 3 147\nO 1 2.0 3 52 4 77", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[N].[N].[O].[O]\nN (1b) [O][Ca][N][Ca][O].[B].[B]\nO (1c) [O][Ca]O[Ca][O].[B].[B]\nO (1d) [O][Ca]O[Ca].[N].[N].[O]\nCa (1d) [O][Ca][O].[N].[N].[O].[O]", "cif_p1": "data_CaBNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBNO2\n_chemical_formula_sum 'Ca1 B1 N1 O2'\n_cell_volume 65.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.58 0.5 0.5 1.0\n B B0 1 0.29 0.0 0.0 1.0\n N N2 1 0.19 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "BCaNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.58 0.50 0.50\nB\n0.29 0.00 0.00\nN\n0.19 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.607, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14161", "zmatrix": "Hf\nRu 1 3.5\nS 2 2.2 1 45\nO 2 2.2 1 43 3 160\nO 2 2.2 4 73 3 -79", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Ru]S([Ru][O])([Hf])[Hf]\nO (1c) [O][Ru]O[Ru][O].[Hf].[Hf]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]([O])[O]", "cif_p1": "data_HfRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRuSO2\n_chemical_formula_sum 'Hf1 Ru1 S1 O2'\n_cell_volume 77.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.13 0.0 0.0 1.0\n Ru Ru1 1 0.54 0.5 0.5 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "HfO2RuS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.13 0.00 0.00\nRu\n0.54 0.50 0.50\nS\n0.43 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.522, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14163", "zmatrix": "Sr\nY 1 3.8\nO 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sr]\nF (1b) F[Y].[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_SrYO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrYO2F\n_chemical_formula_sum 'Sr1 Y1 O2 F1'\n_cell_volume 86.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Y Y1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SrY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.00 0.00 0.00\nY\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.477, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14166", "zmatrix": "Ru\nPt 1 3.2\nN 2 2.1 1 43\nN 2 2.1 1 43 3 168\nN 2 1.9 3 106 4 -106", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N].[N].[N].[N].[N]\nPt (1b) [N][Pt]([N])([N])([N])([N])[N]\nN (1b) [Pt][N][Pt]([N])([N])([N])[N]\nN (2c) [N][Pt][N]([Pt][N])([Ru])[Ru]", "cif_p1": "data_RuPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuPtN3\n_chemical_formula_sum 'Ru1 Pt1 N3'\n_cell_volume 61.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.15 0.0 0.0 1.0\n Pt Pt1 1 0.52 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "N3PtRu", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRu\n0.15 0.00 0.00\nPt\n0.52 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.343, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14174", "zmatrix": "K\nFe 1 4.2\nS 1 2.4 2 54\nO 1 2.4 2 54 3 121\nO 1 2.4 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Fe]\nS (1b) [K]S[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[S].[S]", "cif_p1": "data_KFeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KFeSO2\n_chemical_formula_sum 'K1 Fe1 S1 O2'\n_cell_volume 115.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeKO2S", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nK\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.442, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14176", "zmatrix": "Zr\nRe 1 3.1\nO 2 2.0 1 46\nO 2 2.2 3 95 1 -113\nF 4 2.2 2 67 1 45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O][Zr](F)(F)[O]\nF (1b) [O][Re]F.[O][Re].[Zr].[Zr]\nO (1c) [O][Re@]12O[Re@]([Zr]1)([Zr]2)[O]\nRe (1d) [O][Re](F)(F)([O])([O])[O]\nO (1d) [Re]O[Re](F)F", "cif_p1": "data_ZrReO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrReO2F\n_chemical_formula_sum 'Zr1 Re1 O2 F1'\n_cell_volume 66.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.87 0.0 0.0 1.0\n Re Re1 1 0.61 0.5 0.5 1.0\n O O3 1 0.66 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n F F2 1 0.28 0.0 0.5 1.0\n", "composition": "FO2ReZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.87 0.00 0.00\nRe\n0.61 0.50 0.50\nO\n0.66 0.50 0.00\nO\n0.07 0.50 0.50\nF\n0.28 0.00 0.50", "composition_energy": 0.305, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14182", "zmatrix": "Y\nTl 1 3.9\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (1b) [Y]O[Y]\nO (2c) [Y]O[Y]", "cif_p1": "data_YTlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTlO3\n_chemical_formula_sum 'Y1 Tl1 O3'\n_cell_volume 88.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3TlY", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nY\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9320000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14184", "zmatrix": "Tl\nCd 1 4.0\nN 2 2.3 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.3 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Cd].[Cd]\nN (1c) [Cd][N][Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [N][Cd](F)(F)([O])([O])[N]", "cif_p1": "data_TlCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCdNOF\n_chemical_formula_sum 'Tl1 Cd1 N1 O1 F1'\n_cell_volume 95.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFNOTl", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nTl\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.0870000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14187", "zmatrix": "Cr\nGe 1 3.2\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cr]\nO (1b) [Ge]O[Ge]\nGe (1b) [O][Ge]([O])([O])[O].[O].[O]\nO (2c) [Ge]O[Ge]", "cif_p1": "data_CrGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrGeO3\n_chemical_formula_sum 'Cr1 Ge1 O3'\n_cell_volume 52.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrGeO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5740000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14188", "zmatrix": "Si\nRu 1 2.9\nN 1 2.0 2 44\nN 1 2.0 2 44 3 171\nO 2 1.8 3 106 4 -106", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N][Si]([N])([N])[N]\nRu (1b) [N][Ru]([O])([O])([N])([N])[N]\nO (1b) [Ru]O[Ru]([N])([N])([N])[N]\nN (2c) [O][Ru][N]([Ru][O])([Si])[Si]", "cif_p1": "data_SiRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRuN2O\n_chemical_formula_sum 'Si1 Ru1 N2 O1'\n_cell_volume 60.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.24 0.0 0.0 1.0\n Ru Ru1 1 0.48 0.5 0.5 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "N2ORuSi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSi\n0.24 0.00 0.00\nRu\n0.48 0.50 0.50\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.38937864077669904, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14199", "zmatrix": "Ca\nBe 1 3.2\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nO 2 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [Be][N][Be]", "cif_p1": "data_CaBeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.65\n_cell_length_b 3.65\n_cell_length_c 3.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBeN2O\n_chemical_formula_sum 'Ca1 Be1 N2 O1'\n_cell_volume 48.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.01 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeCaN2O", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCa\n0.01 0.00 0.00\nBe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.521, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14205", "zmatrix": "Cu\nAs 1 3.2\nO 2 2.1 1 44\nO 2 1.8 3 104 1 115\nF 2 2.1 1 48 4 -71", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O][Cu][O].[O].[O].[O].[O].[F].[F]\nF (1b) [O][As]F.[O][As].[Cu].[Cu]\nO (1c) [As]O[As].[O].[O].[Cu].[Cu]\nAs (1d) [O][As](F)F.[O].[O].[O]\nO (1d) [O][As].[As]", "cif_p1": "data_CuAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAsO2F\n_chemical_formula_sum 'Cu1 As1 O2 F1'\n_cell_volume 68.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.15 0.0 0.0 1.0\n As As1 1 0.51 0.5 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "AsCuFO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCu\n0.15 0.00 0.00\nAs\n0.51 0.50 0.50\nO\n0.39 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.484, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14206", "zmatrix": "Mn\nRu 1 3.4\nN 1 1.9 2 54\nO 1 2.0 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_MnRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnRuNOF\n_chemical_formula_sum 'Mn1 Ru1 N1 O1 F1'\n_cell_volume 58.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNORu", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.248, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14215", "zmatrix": "Ti\nPb 1 3.9\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Pb].[Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [O][Pb](F)([O])[O].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_TiPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiPbO2F\n_chemical_formula_sum 'Ti1 Pb1 O2 F1'\n_cell_volume 87.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PbTi", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTi\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8500000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14218", "zmatrix": "Ta\nRh 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_TaRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaRhNOF\n_chemical_formula_sum 'Ta1 Rh1 N1 O1 F1'\n_cell_volume 64.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNORhTa", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.313, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14220", "zmatrix": "Cu\nRu 1 3.4\nO 2 1.9 1 54\nO 2 1.9 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]\nO (2c) [Ru]O[Ru]", "cif_p1": "data_CuRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuRuO3\n_chemical_formula_sum 'Cu1 Ru1 O3'\n_cell_volume 59.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuO3Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.00 0.00 0.00\nRu\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.241, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14228", "zmatrix": "Ta\nRh 1 3.2\nN 2 2.1 1 42\nN 2 2.1 1 42 3 170\nN 2 2.1 3 72 4 73", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])([N])([N])[N].[N].[N]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (1b) [Rh][N][Rh]([N])([N])([N])[N]\nN (2c) [Rh]1[N@@]2[Ta]3[N@]41[Ta]2[N@]3[Rh]4", "cif_p1": "data_TaRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaRhN3\n_chemical_formula_sum 'Ta1 Rh1 N3'\n_cell_volume 60.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.16 0.0 0.0 1.0\n Rh Rh1 1 0.56 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n N N4 1 0.03 0.5 0.5 1.0\n", "composition": "N3RhTa", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTa\n0.16 0.00 0.00\nRh\n0.56 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nN\n0.03 0.50 0.50", "composition_energy": 0.341, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14229", "zmatrix": "V\nIr 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nIr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ir]\nV (1b) [N][V]([N])([N])([N])([N])[N]\nN (3c) [V][N][V]", "cif_p1": "data_VIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VIrN3\n_chemical_formula_sum 'V1 Ir1 N3'\n_cell_volume 55.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "IrN3V", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nV\n0.50 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29600000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14236", "zmatrix": "Cd\nAu 1 3.3\nN 2 2.2 1 43\nN 2 2.2 1 43 3 169\nN 2 2.2 4 74 3 -74", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N][Cd]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Au][N][Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([N])([N])([N])([N])[N]\nN (2c) [N][Au][N]([Au][N])([Cd])[Cd]", "cif_p1": "data_CdAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdAuN3\n_chemical_formula_sum 'Cd1 Au1 N3'\n_cell_volume 74.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.18 0.0 0.0 1.0\n Au Au1 1 0.54 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "AuCdN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.18 0.00 0.00\nAu\n0.54 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.47400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14241", "zmatrix": "Sr\nIr 1 3.5\nS 2 2.3 1 62\nO 2 2.2 1 54 3 -111\nO 2 2.4 3 75 4 86", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Ir]S([Ir][O])([Sr])([Sr])([Sr])[Sr]\nO (1c) O1[Ir]2[Sr][Ir]1[Sr]2\nO (1d) [Ir]O[Ir]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_SrIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrIrSO2\n_chemical_formula_sum 'Sr1 Ir1 S1 O2'\n_cell_volume 83.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.96 0.0 0.0 1.0\n Ir Ir1 1 0.57 0.5 0.5 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "IrO2SSr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.96 0.00 0.00\nIr\n0.57 0.50 0.50\nS\n0.43 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.7020000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14256", "zmatrix": "Ta\nAg 1 3.6\nN 1 2.1 2 46\nN 1 2.1 2 46 3 146\nN 2 2.1 3 52 4 58", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])[N]\nN (1b) [Ag][N][Ag]([N])([N])([N])[N]\nAg (1b) [N][Ag]([N])([N])([N])([N])[N]\nN (2c) [N][Ag][N]([Ag][N])([Ta])[Ta]", "cif_p1": "data_TaAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAgN3\n_chemical_formula_sum 'Ta1 Ag1 N3'\n_cell_volume 67.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.15 0.0 0.0 1.0\n Ag Ag1 1 0.67 0.5 0.5 1.0\n N N2 1 0.28 0.0 0.5 1.0\n N N3 1 0.28 0.5 0.0 1.0\n N N4 1 0.16 0.5 0.5 1.0\n", "composition": "AgN3Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.15 0.00 0.00\nAg\n0.67 0.50 0.50\nN\n0.28 0.00 0.50\nN\n0.28 0.50 0.00\nN\n0.16 0.50 0.50", "composition_energy": 0.324, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14259", "zmatrix": "Ca\nAg 1 3.9\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca]F.[N].[N].[O].[F]", "cif_p1": "data_CaAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAgNOF\n_chemical_formula_sum 'Ca1 Ag1 N1 O1 F1'\n_cell_volume 92.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgCaFNO", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.45299999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14260", "zmatrix": "Zr\nFe 1 3.7\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrFeO2F\n_chemical_formula_sum 'Zr1 Fe1 O2 F1'\n_cell_volume 73.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.252, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14261", "zmatrix": "Be\nHg 1 3.6\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nN 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nBe (1a) [Be].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nHg (1b) [N][Hg]([N])([N])([N])([N])[N]\nN (3c) [Hg][N][Hg]", "cif_p1": "data_BeHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeHgN3\n_chemical_formula_sum 'Be1 Hg1 N3'\n_cell_volume 72.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BeHgN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBe\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.677, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14264", "zmatrix": "Mg\nPb 1 3.3\nN 1 2.2 2 44\nN 1 2.2 2 44 3 173\nO 2 2.1 3 107 4 -106", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N][Mg][N].[N].[N]\nPb (1b) [N][Pb]([O])([O])[N].[N].[N]\nO (1b) [Pb]O[Pb]([N])([N])[N].[N]\nN (2c) [O][Pb][N]([Pb][O])([Mg])[Mg]", "cif_p1": "data_MgPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPbN2O\n_chemical_formula_sum 'Mg1 Pb1 N2 O1'\n_cell_volume 83.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.23 0.0 0.0 1.0\n Pb Pb1 1 0.48 0.5 0.5 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "MgN2OPb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nMg\n0.23 0.00 0.00\nPb\n0.48 0.50 0.50\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.972, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14272", "zmatrix": "Mg\nSi 1 2.9\nS 2 2.5 1 60\nO 2 2.0 1 45 3 129\nO 3 2.1 1 50 4 -84", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O][Si]([S])([S])[O]\nS (1b) [Si]S(=O)(=O)[Si]\nO (1c) [Si]O[Si]([Mg][O])[Mg][O]\nO (1d) [O][Mg][O].[Mg]O[S].[S]\nMg (1d) [O][Mg][O].[O].[O]", "cif_p1": "data_MgSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgSiSO2\n_chemical_formula_sum 'Mg1 Si1 S1 O2'\n_cell_volume 68.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.71 0.5 0.5 1.0\n Si Si0 1 0.61 0.0 0.0 1.0\n S S2 1 0.27 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.2 0.5 0.5 1.0\n", "composition": "MgO2SSi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.71 0.50 0.50\nSi\n0.61 0.00 0.00\nS\n0.27 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.20 0.50 0.50", "composition_energy": 0.6403786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14277", "zmatrix": "Rb\nSr 1 4.0\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nN 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sr]\nRb (1b) [N][Rb].[N].[N].[N].[N].[N]\nN (1b) [Rb][N][Rb]\nN (2c) [Rb][N][Rb]", "cif_p1": "data_RbSrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSrN3\n_chemical_formula_sum 'Rb1 Sr1 N3'\n_cell_volume 96.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Sr Sr0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3RbSr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.50 0.50 0.50\nSr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.482, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14282", "zmatrix": "Al\nMo 1 3.4\nS 1 2.3 2 43\nO 1 2.3 2 42 3 177\nO 2 1.8 4 109 3 109", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O][Al]([S])([S])[O]\nS (1b) [O][Mo]S([Mo][O])([Al])[Al]\nO (1c) [Al]O[Al].[O][Mo].[O][Mo]\nO (1d) O=[Mo]\nMo (1d) [O][Mo]([S])([S])([O])[O]", "cif_p1": "data_AlMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlMoSO2\n_chemical_formula_sum 'Al1 Mo1 S1 O2'\n_cell_volume 82.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.18 0.0 0.0 1.0\n Mo Mo1 1 0.52 0.5 0.5 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "AlMoO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nAl\n0.18 0.00 0.00\nMo\n0.52 0.50 0.50\nS\n0.33 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.9550000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14283", "zmatrix": "Li\nZr 1 3.1\nN 1 1.8 2 54\nN 1 1.8 2 54 3 121\nN 1 1.8 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nLi (1b) [Li][N].[N].[N].[N].[N].[N]\nN (1b) [Li][N][Li]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiZrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZrN3\n_chemical_formula_sum 'Li1 Zr1 N3'\n_cell_volume 46.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Zr Zr0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN3Zr", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nLi\n0.51 0.50 0.50\nZr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30100000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14296", "zmatrix": "K\nAl 1 3.7\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -46\nO 3 2.1 4 45 1 54", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [O][Al]([O])([O])[O]\nO (1b) [K]O[K].[O].[O].[O].[O]\nK (1b) [O][K].[O]\nO (2c) [Al]O[Al].[O][K].[O][K]", "cif_p1": "data_KAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAlO3\n_chemical_formula_sum 'K1 Al1 O3'\n_cell_volume 75.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.66 0.5 0.5 1.0\n Al Al0 1 0.16 0.0 0.0 1.0\n O O2 1 0.15 0.0 0.5 1.0\n O O3 1 0.15 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "AlKO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.66 0.50 0.50\nAl\n0.16 0.00 0.00\nO\n0.15 0.00 0.50\nO\n0.15 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.7200000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14301", "zmatrix": "Nb\nSb 1 3.7\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Nb].[Nb]\nO (1c) [Nb]O[Nb]\nO (1d) [Nb]O[Nb]\nNb (1d) [O][Nb](F)(F)([O])([O])[O]", "cif_p1": "data_NbSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSbO2F\n_chemical_formula_sum 'Nb1 Sb1 O2 F1'\n_cell_volume 75.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNbO2Sb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6780000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14303", "zmatrix": "Zr\nZn 1 3.7\nO 1 2.1 2 54\nO 1 2.2 2 54 3 119\nF 1 2.1 2 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Zn]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrZnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrZnO2F\n_chemical_formula_sum 'Zr1 Zn1 O2 F1'\n_cell_volume 74.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2ZnZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nZn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.363, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14304", "zmatrix": "Hf\nRe 1 3.4\nN 2 1.9 1 55\nO 2 1.9 1 55 3 -120\nO 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Re][N][Re]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_HfReNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfReNO2\n_chemical_formula_sum 'Hf1 Re1 N1 O2'\n_cell_volume 59.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 1.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNO2Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n1.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.327, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14305", "zmatrix": "Hf\nFe 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Hf].[Hf]\nN (1c) [Hf][N][Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf](F)(F)([O])([O])[N]", "cif_p1": "data_HfFeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfFeNOF\n_chemical_formula_sum 'Hf1 Fe1 N1 O1 F1'\n_cell_volume 72.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeHfNO", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.264, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14312", "zmatrix": "Zr\nNi 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (1b) [Zr]O[Zr]\nO (2c) [Zr]O[Zr]", "cif_p1": "data_ZrNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNiO3\n_chemical_formula_sum 'Zr1 Ni1 O3'\n_cell_volume 70.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NiO3Zr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.51 0.50 0.50\nNi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.264, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14321", "zmatrix": "Sc\nBe 1 3.0\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nO 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nSc (1a) [N][Sc]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nO (1c) [Be]O[Be]\nBe (1d) [N][Be][O].[N].[N].[N].[O]\nN (2e) [Be][N][Be]", "cif_p1": "data_ScBeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.51\n_cell_length_b 3.51\n_cell_length_c 3.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBeN2O\n_chemical_formula_sum 'Sc1 Be1 N2 O1'\n_cell_volume 43.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeN2OSc", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nSc\n0.00 0.00 0.00\nBe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.30200000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14325", "zmatrix": "Al\nRh 1 2.9\nN 1 2.0 2 45\nN 1 2.0 2 45 3 162\nN 2 1.8 3 109 4 -108", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (1b) [Rh][N][Rh]([N])([N])([N])[N]\nN (2c) [N][Rh][N]([Rh][N])([Al])[Al]", "cif_p1": "data_AlRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlRhN3\n_chemical_formula_sum 'Al1 Rh1 N3'\n_cell_volume 61.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.3 0.0 0.0 1.0\n Rh Rh1 1 0.53 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "AlN3Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAl\n0.30 0.00 0.00\nRh\n0.53 0.50 0.50\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.7649999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14326", "zmatrix": "K\nGe 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nN 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N][K].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Ge][N][Ge]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (2c) [Ge][N][Ge]", "cif_p1": "data_KGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGeN3\n_chemical_formula_sum 'K1 Ge1 N3'\n_cell_volume 66.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GeKN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.621, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14331", "zmatrix": "Y\nW 1 3.7\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nW (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[W]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_YWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YWN3\n_chemical_formula_sum 'Y1 W1 N3'\n_cell_volume 76.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3WY", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nY\n0.50 0.50 0.50\nW\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.34600000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14334", "zmatrix": "Ge\nAu 1 3.1\nN 2 2.1 1 43\nN 2 2.1 1 43 3 179\nO 2 2.0 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N][Ge]([N])([N])[N]\nO (1b) [Au]O[Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([O])([O])([N])([N])[N]\nN (2c) [O][Au][N]([Au][O])([Ge])[Ge]", "cif_p1": "data_GeAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeAuN2O\n_chemical_formula_sum 'Ge1 Au1 N2 O1'\n_cell_volume 70.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.24 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AuGeN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nGe\n0.24 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.6160000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14344", "zmatrix": "V\nAg 1 3.3\nN 1 2.0 2 48\nO 1 1.9 2 51 3 134\nO 1 1.8 4 94 3 98", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N][Ag][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][V][N]([V][O])([Ag])[Ag]\nO (1c) O1[V]2[Ag][V]1[Ag]2\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAgNO2\n_chemical_formula_sum 'V1 Ag1 N1 O2'\n_cell_volume 58.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.52 0.5 0.5 1.0\n Ag Ag0 1 0.04 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AgNO2V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.52 0.50 0.50\nAg\n0.04 0.00 0.00\nN\n0.44 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.241, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14346", "zmatrix": "Zr\nHg 1 3.8\nS 2 2.4 1 42\nO 1 2.3 2 50 3 162\nO 1 1.9 4 95 3 116", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [S][Hg][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Zr]S([Zr][O])([Hg])[Hg]\nO (1c) [Zr]O[Zr].[Hg].[Hg]\nO (1d) O=[Zr]\nZr (1d) [O][Zr]([S])([S])([O])[O]", "cif_p1": "data_ZrHgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrHgSO2\n_chemical_formula_sum 'Zr1 Hg1 S1 O2'\n_cell_volume 96.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.56 0.5 0.5 1.0\n Hg Hg0 1 0.13 0.0 0.0 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "HgO2SZr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nZr\n0.56 0.50 0.50\nHg\n0.13 0.00 0.00\nS\n0.32 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.8480000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14349", "zmatrix": "Nb\nMo 1 3.0\nN 2 2.0 1 47\nO 2 2.0 1 47 3 -149\nO 2 2.0 3 90 4 91", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [Nb][N]([Mo])([Mo])[Nb]\nO (1c) O1[Mo]2[Nb][Mo]1[Nb]2\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo]([O])([O])([O])([O])[N]", "cif_p1": "data_NbMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbMoNO2\n_chemical_formula_sum 'Nb1 Mo1 N1 O2'\n_cell_volume 66.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.75 0.0 0.0 1.0\n Mo Mo1 1 0.53 0.5 0.5 1.0\n N N2 1 0.54 0.0 0.5 1.0\n O O3 1 0.54 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "MoNNbO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNb\n0.75 0.00 0.00\nMo\n0.53 0.50 0.50\nN\n0.54 0.00 0.50\nO\n0.54 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.304, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14362", "zmatrix": "Co\nSb 1 3.1\nO 2 2.1 1 45\nO 2 2.1 1 45 3 163\nO 2 1.9 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [O][Co]([O])([O])[O].[O].[O].[O].[O]\nSb (1b) [O][Sb]([O])[O].[O].[O].[O]\nO (1b) [O][Sb]([O])[O].[O][Sb].[O]\nO (2c) [O][Sb]O[Sb][O].[Co].[Co]", "cif_p1": "data_CoSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSbO3\n_chemical_formula_sum 'Co1 Sb1 O3'\n_cell_volume 67.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.21 0.0 0.0 1.0\n Sb Sb1 1 0.51 0.5 0.5 1.0\n O O2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CoO3Sb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCo\n0.21 0.00 0.00\nSb\n0.51 0.50 0.50\nO\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.643, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14364", "zmatrix": "Ge\nIr 1 3.3\nO 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ir]\nO (1b) [Ge]O[Ge]\nGe (1b) [O][Ge]([O])([O])[O].[O].[O]\nO (2c) [Ge]O[Ge].[Ir].[Ir]", "cif_p1": "data_GeIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeIrO3\n_chemical_formula_sum 'Ge1 Ir1 O3'\n_cell_volume 54.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.01 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GeIrO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGe\n0.51 0.50 0.50\nIr\n0.01 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6320000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14369", "zmatrix": "Os\nRu 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Ru].[Ru]\nN (1c) [Ru][N][Ru]\nRu (1d) [N][Ru](F)(F)([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_OsRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsRuNOF\n_chemical_formula_sum 'Os1 Ru1 N1 O1 F1'\n_cell_volume 65.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOOsRu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nOs\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.272, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14372", "zmatrix": "Be\nPb 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Pb].[Pb]\nN (1c) [Pb][N][Pb]\nPb (1d) [N][Pb](F)([O])[N].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_BePbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePbNOF\n_chemical_formula_sum 'Be1 Pb1 N1 O1 F1'\n_cell_volume 83.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFNOPb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBe\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.927, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14373", "zmatrix": "Sr\nW 1 3.7\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nO 1 2.1 3 45 4 55", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])[N]\nO (1b) [N][Sr]O[Sr].[N].[N].[N]\nSr (1b) [O][Sr][O]\nN (2c) [W][N][W].[O].[O]", "cif_p1": "data_SrWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrWN2O\n_chemical_formula_sum 'Sr1 W1 N2 O1'\n_cell_volume 77.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.7 0.5 0.5 1.0\n W W0 1 0.2 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n N N3 1 0.2 0.5 0.0 1.0\n O O4 1 0.2 0.5 0.5 1.0\n", "composition": "N2OSrW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.70 0.50 0.50\nW\n0.20 0.00 0.00\nN\n0.20 0.00 0.50\nN\n0.20 0.50 0.00\nO\n0.20 0.50 0.50", "composition_energy": 0.5, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14374", "zmatrix": "Rb\nHf 1 3.8\nS 2 2.4 1 63\nO 2 2.3 1 54 3 -111\nO 2 1.9 4 93 1 49", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Hf]S([Hf][O])([Rb])[Rb]\nO (1c) [Hf]O[Hf]([Rb])[Rb]\nO (1d) O=[Hf]\nHf (1d) [O][Hf]([S])([S])([O])[O]", "cif_p1": "data_RbHfSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbHfSO2\n_chemical_formula_sum 'Rb1 Hf1 S1 O2'\n_cell_volume 101.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.98 0.0 0.0 1.0\n Hf Hf1 1 0.57 0.5 0.5 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "HfO2RbS", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nRb\n0.98 0.00 0.00\nHf\n0.57 0.50 0.50\nS\n0.43 0.00 0.50\nO\n0.55 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.506, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14376", "zmatrix": "Ge\nBi 1 3.8\nS 1 2.5 2 42\nO 2 2.5 1 43 3 174\nO 2 2.1 4 106 3 112", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [S][Ge][S].[O].[O].[O].[O].[O].[O]\nS (1b) [Ge]S([Bi])([Bi])[Ge].[O].[O]\nO (1c) [Bi]O[Bi].[O].[O].[Ge].[Ge]\nBi (1d) [O][Bi]([O])[O].[O].[S].[S]\nO (1d) [O][Bi].[Bi]", "cif_p1": "data_GeBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeBiSO2\n_chemical_formula_sum 'Ge1 Bi1 S1 O2'\n_cell_volume 107.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.17 0.0 0.0 1.0\n Bi Bi1 1 0.56 0.5 0.5 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "BiGeO2S", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nGe\n0.17 0.00 0.00\nBi\n0.56 0.50 0.50\nS\n0.35 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.2910000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14380", "zmatrix": "Ba\nRu 1 4.2\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Ba].[Ba]\nN (1c) [Ba][N][Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[F].[F]", "cif_p1": "data_BaRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.8\n_cell_length_b 4.8\n_cell_length_c 4.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaRuNOF\n_chemical_formula_sum 'Ba1 Ru1 N1 O1 F1'\n_cell_volume 110.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFNORu", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nBa\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.599, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14383", "zmatrix": "Tl\nAs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Tl]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_TlAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAsN3\n_chemical_formula_sum 'Tl1 As1 N3'\n_cell_volume 59.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsN3Tl", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTl\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.196, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14385", "zmatrix": "Sn\nB 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nSn (1b) [O][Sn]([O])([O])[O].[O].[O]\nO (1b) [Sn]O[Sn]\nO (2c) [Sn]O[Sn]", "cif_p1": "data_SnBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnBO3\n_chemical_formula_sum 'Sn1 B1 O3'\n_cell_volume 68.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.51 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BO3Sn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSn\n0.51 0.50 0.50\nB\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.927, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14388", "zmatrix": "Sr\nCu 1 4.0\nO 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nF 1 2.3 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Sr].[Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [O][Sr][O].[O].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrCuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCuO2F\n_chemical_formula_sum 'Sr1 Cu1 O2 F1'\n_cell_volume 98.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFO2Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.41, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14389", "zmatrix": "Cs\nAs 1 3.8\nN 1 2.2 2 55\nN 1 2.2 2 55 3 -119\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[As]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[N].[N].[N].[N].[O]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAsN2O\n_chemical_formula_sum 'Cs1 As1 N2 O1'\n_cell_volume 87.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n As As0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsCsN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.50 0.50 0.50\nAs\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.552, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14395", "zmatrix": "Ca\nPd 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nPd (1b) [N][Pd]([O])([O])([N])([N])[N]\nO (1b) [Pd]O[Pd]\nN (2c) [Pd][N][Pd]", "cif_p1": "data_CaPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPdN2O\n_chemical_formula_sum 'Ca1 Pd1 N2 O1'\n_cell_volume 64.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN2OPd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.00 0.00 0.00\nPd\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.484, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14404", "zmatrix": "Y\nOs 1 3.3\nO 2 2.0 1 46\nO 2 2.0 1 46 3 150\nO 2 2.0 4 81 3 -81", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (1b) [Os]O[Os]([O])([O])([O])[O]\nO (2c) O1[Y]O[Os]O[Os]1.[Y]", "cif_p1": "data_YOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YOsO3\n_chemical_formula_sum 'Y1 Os1 O3'\n_cell_volume 66.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.14 0.0 0.0 1.0\n Os Os1 1 0.52 0.5 0.5 1.0\n O O2 1 0.44 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "O3OsY", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nY\n0.14 0.00 0.00\nOs\n0.52 0.50 0.50\nO\n0.44 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.289, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14405", "zmatrix": "Te\nRu 1 3.2\nO 2 2.1 1 46\nO 2 2.1 1 46 3 154\nO 2 2.0 4 79 3 -80", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [O][Te][O].[O].[O].[O].[O].[O].[O]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]([O])([O])([O])[O]\nO (2c) [O][Ru@]12O[Ru@]([Te]1)([Te]2)[O]", "cif_p1": "data_TeRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeRuO3\n_chemical_formula_sum 'Te1 Ru1 O3'\n_cell_volume 66.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.14 0.0 0.0 1.0\n Ru Ru1 1 0.51 0.5 0.5 1.0\n O O2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O3RuTe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTe\n0.14 0.00 0.00\nRu\n0.51 0.50 0.50\nO\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6340000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14406", "zmatrix": "Ni\nIr 1 3.3\nO 1 1.9 2 54\nO 1 1.9 3 89 2 -46\nF 1 1.9 2 54 4 119", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Ni].[Ni]\nO (1c) [Ni]O[Ni]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_NiIrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiIrO2F\n_chemical_formula_sum 'Ni1 Ir1 O2 F1'\n_cell_volume 56.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.01 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.51 0.0 0.5 1.0\n", "composition": "FIrNiO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNi\n0.51 0.50 0.50\nIr\n0.01 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.51 0.00 0.50", "composition_energy": 0.258, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14411", "zmatrix": "Be\nPb 1 3.3\nN 1 1.9 2 54\nO 1 1.9 3 91 2 135\nF 1 1.9 4 91 2 45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) [Be]F.[Be]\nN (1c) [Be][N][Be]\nO (1d) [Be]O[Be]\nBe (1d) [N][Be][O].[N].[O].[F].[F]", "cif_p1": "data_BePbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePbNOF\n_chemical_formula_sum 'Be1 Pb1 N1 O1 F1'\n_cell_volume 55.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFNOPb", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nBe\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.927, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14413", "zmatrix": "Al\nOs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Al]\nOs (1b) [N][Os]([O])([O])([N])([N])[N]\nO (1b) [Os]O[Os]\nN (2c) [Os][N][Os]", "cif_p1": "data_AlOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlOsN2O\n_chemical_formula_sum 'Al1 Os1 N2 O1'\n_cell_volume 60.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlN2OOs", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.74, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14414", "zmatrix": "Cs\nAs 1 3.9\nO 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nO 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[As]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[O].[O].[O].[O].[O]\nO (2c) [Cs]O[Cs]", "cif_p1": "data_CsAsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsAsO3\n_chemical_formula_sum 'Cs1 As1 O3'\n_cell_volume 89.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsCsO3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.534, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14419", "zmatrix": "Nb\nAl 1 2.9\nN 2 1.9 1 47\nN 2 1.9 1 47 3 149\nO 2 1.8 3 97 4 -97", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Al]O[Al]\nAl (1b) [N][Al]([O])([O])([N])([N])[N]\nN (2c) [O][Al][N]([Al][O])([Nb])[Nb]", "cif_p1": "data_NbAlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAlN2O\n_chemical_formula_sum 'Nb1 Al1 N2 O1'\n_cell_volume 53.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.15 0.0 0.0 1.0\n Al Al1 1 0.48 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "AlN2NbO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNb\n0.15 0.00 0.00\nAl\n0.48 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.762, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14424", "zmatrix": "Bi\nPt 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) F[Pt].[Pt]\nO (1c) [Pt]O[Pt]\nPt (1d) [O][Pt](F)(F)([O])([O])[O]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_BiPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiPtO2F\n_chemical_formula_sum 'Bi1 Pt1 O2 F1'\n_cell_volume 76.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFO2Pt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBi\n0.00 0.00 0.00\nPt\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.768, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14426", "zmatrix": "Hg\nW 1 3.6\nS 2 2.3 1 68\nO 2 2.2 1 55 3 -105\nO 2 1.8 4 93 1 48", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [S][Hg][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][W]S([W][O])([Hg])[Hg]\nO (1c) [W]O[W].[Hg].[Hg]\nW (1d) [O][W]([S])([S])([O])([O])[O]\nO (1d) [W]O[W]", "cif_p1": "data_HgWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgWSO2\n_chemical_formula_sum 'Hg1 W1 S1 O2'\n_cell_volume 82.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.99 0.0 0.0 1.0\n W W1 1 0.58 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "HgO2SW", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nHg\n0.99 0.00 0.00\nW\n0.58 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.55 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.8460000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14427", "zmatrix": "Ti\nBe 1 3.0\nN 2 1.7 1 55\nN 2 1.7 1 55 3 121\nO 2 1.7 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [Be][N][Be]", "cif_p1": "data_TiBeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.43\n_cell_length_b 3.43\n_cell_length_c 3.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiBeN2O\n_chemical_formula_sum 'Ti1 Be1 N2 O1'\n_cell_volume 40.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeN2OTi", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nTi\n0.00 0.00 0.00\nBe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.30000000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14431", "zmatrix": "Te\nIr 1 3.3\nN 2 2.2 1 44\nO 1 1.9 3 107 2 102\nF 1 2.2 4 73 2 45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N][Ir][N].[F].[F]\nF (1b) [O][Te]F.[O][Te].[Ir].[Ir]\nN (1c) [O][Te][N]([Te][O])([Ir])[Ir]\nO (1d) F[Te]O[Te].[F]\nTe (1d) [O][Te]F.[N].[N].[O].[F]", "cif_p1": "data_TeIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeIrNOF\n_chemical_formula_sum 'Te1 Ir1 N1 O1 F1'\n_cell_volume 79.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.47 0.5 0.5 1.0\n Ir Ir0 1 0.21 0.0 0.0 1.0\n N N3 1 0.32 0.5 0.0 1.0\n O O4 1 0.92 0.5 0.5 1.0\n F F2 1 0.62 0.0 0.5 1.0\n", "composition": "FIrNOTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTe\n0.47 0.50 0.50\nIr\n0.21 0.00 0.00\nN\n0.32 0.50 0.00\nO\n0.92 0.50 0.50\nF\n0.62 0.00 0.50", "composition_energy": 0.6500000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14436", "zmatrix": "K\nTl 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Tl].[Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [O][Tl]([O])[O].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_KTlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTlO2F\n_chemical_formula_sum 'K1 Tl1 O2 F1'\n_cell_volume 86.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2Tl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.00 0.00 0.00\nTl\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8850000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14438", "zmatrix": "Rb\nCo 1 3.5\nS 2 2.3 1 62\nO 2 2.2 1 56 3 -108\nO 2 1.8 4 98 1 48", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Co]S([Rb])([Rb])([Rb])([Rb])[Co].[O].[O]\nO (1c) [Co]O[Co]([Rb])[Rb]\nO (1d) O=[Co]\nCo (1d) [O][Co]([S])([S])([O])[O]", "cif_p1": "data_RbCoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCoSO2\n_chemical_formula_sum 'Rb1 Co1 S1 O2'\n_cell_volume 84.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.97 0.0 0.0 1.0\n Co Co1 1 0.59 0.5 0.5 1.0\n S S2 1 0.45 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CoO2RbS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.97 0.00 0.00\nCo\n0.59 0.50 0.50\nS\n0.45 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.448, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14441", "zmatrix": "Be\nSn 1 3.6\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nN 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nSn (1b) [N][Sn]([N])([N])[N].[N].[N]\nN (1b) [Sn][N][Sn]\nN (2c) [Sn][N][Sn]", "cif_p1": "data_BeSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSnN3\n_chemical_formula_sum 'Be1 Sn1 N3'\n_cell_volume 73.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BeN3Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBe\n0.00 0.00 0.00\nSn\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.8589999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14449", "zmatrix": "Zr\nCd 1 4.0\nS 1 2.5 2 40\nO 1 2.2 3 91 2 -31\nO 1 1.9 4 88 3 116", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [S][Cd][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Zr]S([Zr][O])([Cd])[Cd]\nO (1c) [O][Zr]O[Zr][O].[Cd].[Cd]\nO (1d) O=[Zr]\nZr (1d) [O][Zr]([S])([S])([O])[O]", "cif_p1": "data_ZrCdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCdSO2\n_chemical_formula_sum 'Zr1 Cd1 S1 O2'\n_cell_volume 90.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.58 0.5 0.5 1.0\n Cd Cd0 1 0.02 0.0 0.0 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CdO2SZr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nZr\n0.58 0.50 0.50\nCd\n0.02 0.00 0.00\nS\n0.34 0.00 0.50\nO\n0.60 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.6910000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14451", "zmatrix": "Sb\nPb 1 3.6\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pb]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_SbPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPbN3\n_chemical_formula_sum 'Sb1 Pb1 N3'\n_cell_volume 72.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3PbSb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSb\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.319, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14454", "zmatrix": "Cu\nAs 1 3.4\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Cu].[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu](F)(F)([O])([O])[O]", "cif_p1": "data_CuAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAsO2F\n_chemical_formula_sum 'Cu1 As1 O2 F1'\n_cell_volume 59.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsCuFO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.484, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14455", "zmatrix": "Cu\nSi 1 3.1\nN 2 1.8 1 55\nO 2 1.8 3 90 1 -45\nO 2 1.8 1 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (2e) [Si]O[Si]", "cif_p1": "data_CuSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSiNO2\n_chemical_formula_sum 'Cu1 Si1 N1 O2'\n_cell_volume 46.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuNO2Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCu\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.32937864077669904, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14456", "zmatrix": "Y\nGe 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ge]\nY (1b) [N][Y]([O])([O])([N])([N])[N]\nO (1b) [Y]O[Y]\nN (2c) [Y][N][Y]", "cif_p1": "data_YGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YGeN2O\n_chemical_formula_sum 'Y1 Ge1 N2 O1'\n_cell_volume 81.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN2OY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.649, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14458", "zmatrix": "Sc\nB 1 2.9\nS 2 2.1 1 63\nO 2 1.9 1 50 3 -113\nO 2 1.4 4 93 1 60", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O][Sc]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [B]S1([B])([Sc])([Sc])[Sc]2O[Sc]1O2\nO (1c) O1B2[Sc]B1[Sc]2\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_ScBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBSO2\n_chemical_formula_sum 'Sc1 B1 S1 O2'\n_cell_volume 58.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.9 0.0 0.0 1.0\n B B1 1 0.63 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "BO2SSc", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSc\n0.90 0.00 0.00\nB\n0.63 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.593, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14470", "zmatrix": "Mg\nBe 1 3.1\nO 2 1.8 1 55\nO 2 1.8 1 55 3 120\nF 2 1.8 1 54 4 120", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O][Mg][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [Be]F.[Be]\nO (1c) [Be]O[Be]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be][O].[O].[O].[F].[F]", "cif_p1": "data_MgBeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgBeO2F\n_chemical_formula_sum 'Mg1 Be1 O2 F1'\n_cell_volume 44.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFMgO2", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nMg\n0.00 0.00 0.00\nBe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.366, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14473", "zmatrix": "Ta\nNb 1 3.1\nN 1 2.1 2 44\nN 1 2.1 2 44 3 171\nN 1 1.9 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N].[N].[N].[N].[N]\nTa (1b) [N][Ta]([N])([N])([N])([N])[N]\nN (1b) [Ta][N][Ta]([N])([N])([N])[N]\nN (2c) [N][Ta][N]([Ta][N])([Nb])[Nb]", "cif_p1": "data_TaNbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaNbN3\n_chemical_formula_sum 'Ta1 Nb1 N3'\n_cell_volume 67.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Nb Nb0 1 0.21 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "N3NbTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nNb\n0.21 0.00 0.00\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.34700000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14475", "zmatrix": "Rb\nY 1 3.7\nN 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nO 1 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nY (1a) [N][Y]([N])([N])[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[O].[O]\nO (2e) [Rb]O[Rb]", "cif_p1": "data_RbYNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbYNO2\n_chemical_formula_sum 'Rb1 Y1 N1 O2'\n_cell_volume 78.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Y Y0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RbY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRb\n0.50 0.50 0.50\nY\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.301, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14476", "zmatrix": "Y\nAs 1 3.4\nS 2 2.3 1 58\nO 2 2.2 1 46 3 -133\nO 2 1.8 4 81 1 65", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [As]S([Y])([Y])[As].[O].[O]\nO (1c) [O][As]1O[As]([Y]1)[O].[Y]\nO (1d) [O][As]\nAs (1d) [O][As]([O])[O].[S].[S]", "cif_p1": "data_YAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAsSO2\n_chemical_formula_sum 'Y1 As1 S1 O2'\n_cell_volume 87.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.88 0.0 0.0 1.0\n As As1 1 0.57 0.5 0.5 1.0\n S S2 1 0.45 0.0 0.5 1.0\n O O3 1 0.65 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AsO2SY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.88 0.00 0.00\nAs\n0.57 0.50 0.50\nS\n0.45 0.00 0.50\nO\n0.65 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.7750000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14478", "zmatrix": "Sr\nNi 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ni]\nSr (1b) [N][Sr][O].[N].[N].[N].[O]\nO (1b) [Sr]O[Sr]\nN (2c) [Sr][N][Sr]", "cif_p1": "data_SrNiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNiN2O\n_chemical_formula_sum 'Sr1 Ni1 N2 O1'\n_cell_volume 87.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2NiOSr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.448, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14487", "zmatrix": "Sc\nSc 1 3.1\nO 2 2.1 1 44\nO 2 2.1 1 44 3 164\nO 2 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [O][Sc]([O])([O])[O].[O].[O].[O].[O]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O]\nO (1b) [Sc]O[Sc]([O])([O])([O])[O]\nO (2c) [O][Sc]O[Sc][O].[Sc].[Sc]", "cif_p1": "data_Sc2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sc2O3\n_chemical_formula_sum 'Sc2 O3'\n_cell_volume 65.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.2 0.0 0.0 1.0\n Sc Sc1 1 0.52 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O3Sc2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.20 0.00 0.00\nSc\n0.52 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.218, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14489", "zmatrix": "Be\nGe 1 3.3\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)([O])[N].[O].[F]", "cif_p1": "data_BeGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeGeNOF\n_chemical_formula_sum 'Be1 Ge1 N1 O1 F1'\n_cell_volume 53.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFGeNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nBe\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.643, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14490", "zmatrix": "La\nPt 1 3.5\nS 2 2.3 1 62\nO 2 2.2 1 46 3 -126\nO 2 2.3 3 74 4 99", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La]([S])([S])([S])([S])([O])([O])([O])([O])[O]\nS (1b) [La]S12([La])([La])[Pt]O[La]2O[Pt]1\nO (1c) [La][Pt]1O[La]O[Pt]O1\nO (1d) [O][Pt](O[Pt]([S])[S])[O]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]", "cif_p1": "data_LaPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPtSO2\n_chemical_formula_sum 'La1 Pt1 S1 O2'\n_cell_volume 85.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.91 0.0 0.0 1.0\n Pt Pt1 1 0.54 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "LaO2PtS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.91 0.00 0.00\nPt\n0.54 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.62 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.491, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14499", "zmatrix": "Ga\nSb 1 3.2\nO 1 2.0 2 46\nO 1 2.0 2 46 3 150\nO 1 1.9 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [O][Sb]([O])[O].[O].[O].[O].[O].[O]\nO (1b) [Ga]O[Ga]\nGa (1b) [O][Ga]([O])[O].[O].[O].[O]\nO (2c) [O][Ga]O[Ga][O].[Sb].[Sb]", "cif_p1": "data_GaSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSbO3\n_chemical_formula_sum 'Ga1 Sb1 O3'\n_cell_volume 61.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.12 0.0 0.0 1.0\n O O2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "GaO3Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.51 0.50 0.50\nSb\n0.12 0.00 0.00\nO\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 1.044, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14504", "zmatrix": "V\nHg 1 3.7\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[V]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_VHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VHgNOF\n_chemical_formula_sum 'V1 Hg1 N1 O1 F1'\n_cell_volume 77.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNOV", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nV\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5800000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14512", "zmatrix": "Y\nCr 1 3.3\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Cr][N][Cr]\nO (1c) [Cr]O[Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr]([O])([O])([O])([O])[N]", "cif_p1": "data_YCrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YCrNO2\n_chemical_formula_sum 'Y1 Cr1 N1 O2'\n_cell_volume 53.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrNO2Y", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nY\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.276, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14520", "zmatrix": "Cr\nRe 1 3.0\nS 2 2.3 1 52\nO 2 2.1 1 45 3 -140\nO 2 2.4 3 64 4 89", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr]([S])([S])[O]\nS (1b) [O][Re@]12[Cr]3[S@@]42[Cr]1[Re@@]34[O]\nO (1c) [O][Re@]12O[Re@]([Cr]1)([Cr]2)[O]\nRe (1d) [O][Re]([S])([S])([O])([O])[O]\nO (1d) [Re]O[Re]([S])[S]", "cif_p1": "data_CrReSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrReSO2\n_chemical_formula_sum 'Cr1 Re1 S1 O2'\n_cell_volume 74.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.69 0.0 0.0 1.0\n Re Re1 1 0.66 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.65 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "CrO2ReS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCr\n0.69 0.00 0.00\nRe\n0.66 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.65 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.47500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14528", "zmatrix": "Al\nSn 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Sn].[Sn]\nN (1c) [Sn][N][Sn]\nSn (1d) [N][Sn](F)(F)[O].[N].[O]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_AlSnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSnNOF\n_chemical_formula_sum 'Al1 Sn1 N1 O1 F1'\n_cell_volume 72.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFNOSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAl\n0.00 0.00 0.00\nSn\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.2510000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14531", "zmatrix": "Te\nW 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[W].[W]\nN (1c) [W][N][W]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_TeWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeWNOF\n_chemical_formula_sum 'Te1 W1 N1 O1 F1'\n_cell_volume 71.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0 0.0 0.0 1.0\n W W1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOTeW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTe\n0.00 0.00 0.00\nW\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6440000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14535", "zmatrix": "Ge\nAu 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)([O])[N].[O].[F]", "cif_p1": "data_GeAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeAuNOF\n_chemical_formula_sum 'Ge1 Au1 N1 O1 F1'\n_cell_volume 60.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFGeNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGe\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.597, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14537", "zmatrix": "La\nTl 1 3.7\nN 2 2.3 1 45\nO 2 2.3 3 76 1 -59\nF 2 2.4 1 41 4 94", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La](F)(F)[N].[O].[O].[O].[O]\nF (1b) [O][Tl]1[La][La]1.[O][Tl]F\nN (1c) [O][Tl][N]([Tl][O])([La])[La]\nTl (1d) [N][Tl]([O])[N].[O].[F].[F]\nO (1d) [Tl]O[Tl]([N])[N].[F].[F]", "cif_p1": "data_LaTlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTlNOF\n_chemical_formula_sum 'La1 Tl1 N1 O1 F1'\n_cell_volume 89.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.12 0.0 0.0 1.0\n Tl Tl1 1 0.55 0.5 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n F F2 1 0.36 0.0 0.5 1.0\n", "composition": "FLaNOTl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.12 0.00 0.00\nTl\n0.55 0.50 0.50\nN\n0.43 0.50 0.00\nO\n0.03 0.50 0.50\nF\n0.36 0.00 0.50", "composition_energy": 0.8760000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14541", "zmatrix": "Ti\nRh 1 3.0\nN 2 2.0 1 43\nO 2 2.0 1 44 3 174\nO 2 2.0 3 76 4 78", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([O])([O])[N]\nN (1b) [O][Rh][N]([Rh][O])([Ti])[Ti]\nO (1c) [O][Rh]O[Rh][O].[Ti].[Ti]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]([O])([O])([N])[N]", "cif_p1": "data_TiRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiRhNO2\n_chemical_formula_sum 'Ti1 Rh1 N1 O2'\n_cell_volume 62.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.26 0.0 0.0 1.0\n Rh Rh1 1 0.52 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "NO2RhTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.26 0.00 0.00\nRh\n0.52 0.50 0.50\nN\n0.40 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.259, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14542", "zmatrix": "Rb\nAs 1 3.6\nN 2 2.1 1 53\nN 2 2.1 1 53 3 125\nO 2 1.8 3 94 4 -94", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [As][N]([Rb])([Rb])[As]", "cif_p1": "data_RbAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAsN2O\n_chemical_formula_sum 'Rb1 As1 N2 O1'\n_cell_volume 68.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n As As1 1 0.53 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AsN2ORb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nAs\n0.53 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.5469999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14546", "zmatrix": "Na\nCa 1 4.3\nS 2 2.5 1 54\nO 2 2.5 3 90 1 -44\nO 2 2.5 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[Na].[S].[S].[S].[S]\nS (1b) [Ca]S[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[O].[O].[S].[S]", "cif_p1": "data_NaCaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.94\n_cell_length_b 4.94\n_cell_length_c 4.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCaSO2\n_chemical_formula_sum 'Na1 Ca1 S1 O2'\n_cell_volume 120.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaNaO2S", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nNa\n0.00 0.00 0.00\nCa\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6620000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14552", "zmatrix": "Ga\nBi 1 3.2\nN 1 2.2 2 44\nN 1 2.2 2 44 3 174\nO 2 2.3 4 75 3 -75", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N]\nO (1b) [N][Bi]([N])[N].[O][Bi].[N]\nBi (1b) [N][Bi]([O])[N].[N].[N].[O]\nN (2c) [O][Bi][N]([Bi][O])([Ga])[Ga]", "cif_p1": "data_GaBiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaBiN2O\n_chemical_formula_sum 'Ga1 Bi1 N2 O1'\n_cell_volume 79.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.58 0.0 0.0 1.0\n Bi Bi1 1 0.82 0.5 0.5 1.0\n N N2 1 0.68 0.0 0.5 1.0\n N N3 1 0.68 0.5 0.0 1.0\n O O4 1 0.3 0.5 0.5 1.0\n", "composition": "BiGaN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.58 0.00 0.00\nBi\n0.82 0.50 0.50\nN\n0.68 0.00 0.50\nN\n0.68 0.50 0.00\nO\n0.30 0.50 0.50", "composition_energy": 1.131, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14556", "zmatrix": "Ca\nBe 1 3.8\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ca]O[Ca]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [Ca]O[Ca]", "cif_p1": "data_CaBeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBeO3\n_chemical_formula_sum 'Ca1 Be1 O3'\n_cell_volume 80.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeCaO3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.51 0.50 0.50\nBe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.503, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14558", "zmatrix": "Fe\nAu 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Fe].[Fe]\nN (1c) [Fe][N][Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe](F)(F)([O])([O])[N]", "cif_p1": "data_FeAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAuNOF\n_chemical_formula_sum 'Fe1 Au1 N1 O1 F1'\n_cell_volume 59.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFFeNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23099999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14560", "zmatrix": "Cs\nZr 1 3.9\nN 2 2.2 1 52\nO 2 2.2 1 53 3 125\nO 2 2.0 4 93 3 94", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [N][Cs].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Zr][N]([Cs])([Cs])[Zr]\nO (1c) [Cs][Zr]O[Zr][Cs]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_CsZrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsZrNO2\n_chemical_formula_sum 'Cs1 Zr1 N1 O2'\n_cell_volume 85.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n Zr Zr1 1 0.53 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CsNO2Zr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.01 0.00 0.00\nZr\n0.53 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.303, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14561", "zmatrix": "Zr\nSn 1 3.7\nS 2 2.4 1 42\nO 2 2.4 1 42 3 173\nO 2 2.5 4 70 3 -71", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O][Zr]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Zr]S([Sn])([Sn])[Zr].[O].[O]\nO (1c) [Sn]O[Sn].[O].[O].[Zr].[Zr]\nSn (1d) [O][Sn]([S])([S])[O].[O].[O]\nO (1d) [O][Sn].[Sn]", "cif_p1": "data_ZrSnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSnSO2\n_chemical_formula_sum 'Zr1 Sn1 S1 O2'\n_cell_volume 95.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.15 0.0 0.0 1.0\n Sn Sn1 1 0.56 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2SSnZr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nZr\n0.15 0.00 0.00\nSn\n0.56 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.03, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14570", "zmatrix": "V\nHg 1 3.6\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nN 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[V]\nHg (1b) [N][Hg]([N])([N])([N])([N])[N]\nN (3c) [Hg][N][Hg]", "cif_p1": "data_VHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VHgN3\n_chemical_formula_sum 'V1 Hg1 N3'\n_cell_volume 71.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3V", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nV\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6080000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14588", "zmatrix": "Li\nGe 1 3.3\nN 2 1.9 1 54\nN 2 1.9 1 54 3 121\nO 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Ge]O[Ge]\nGe (1b) [N][Ge]([O])([N])[N].[N].[O]\nN (2c) [Ge][N][Ge]", "cif_p1": "data_LiGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGeN2O\n_chemical_formula_sum 'Li1 Ge1 N2 O1'\n_cell_volume 57.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeLiN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLi\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6020000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14590", "zmatrix": "Sr\nAu 1 4.0\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_SrAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAuO3\n_chemical_formula_sum 'Sr1 Au1 O3'\n_cell_volume 100.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuO3Sr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.45399999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14595", "zmatrix": "Hg\nW 1 3.5\nN 1 2.0 2 55\nN 1 2.0 3 90 2 -45\nN 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nW (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[W]\nHg (1b) [N][Hg]([N])([N])([N])([N])[N]\nN (3c) [Hg][N][Hg]", "cif_p1": "data_HgWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgWN3\n_chemical_formula_sum 'Hg1 W1 N3'\n_cell_volume 68.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.5 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3W", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHg\n0.50 0.50 0.50\nW\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.659, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14599", "zmatrix": "Be\nSb 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nBe (1a) [Be].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_BeSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSbN3\n_chemical_formula_sum 'Be1 Sb1 N3'\n_cell_volume 64.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BeN3Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBe\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7409999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14600", "zmatrix": "Nb\nSb 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Nb].[Nb]\nN (1c) [Nb][N][Nb]\nNb (1d) [N][Nb](F)(F)([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSbNOF\n_chemical_formula_sum 'Nb1 Sb1 N1 O1 F1'\n_cell_volume 74.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNbOSb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.687, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14605", "zmatrix": "Ga\nCo 1 3.3\nN 2 1.9 1 54\nO 2 1.9 3 90 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Co].[Co]\nN (1c) [Co][N][Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co](F)(F)([O])([O])[N]", "cif_p1": "data_GaCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCoNOF\n_chemical_formula_sum 'Ga1 Co1 N1 O1 F1'\n_cell_volume 56.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFGaNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGa\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6080000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14615", "zmatrix": "Hf\nFe 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Hf].[Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [O][Hf](F)(F)([O])([O])[O]", "cif_p1": "data_HfFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfFeO2F\n_chemical_formula_sum 'Hf1 Fe1 O2 F1'\n_cell_volume 72.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeHfO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.255, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14621", "zmatrix": "Nb\nCo 1 3.0\nO 2 1.9 1 47\nO 2 1.9 1 47 3 145\nO 2 1.9 3 83 4 83", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [O][Nb]([O])([O])([O])([O])[O].[O].[O]\nO (1b) [Co]O[Co]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) O1[Co]O[Nb]O[Co]1.[Nb]", "cif_p1": "data_NbCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCoO3\n_chemical_formula_sum 'Nb1 Co1 O3'\n_cell_volume 52.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.14 0.0 0.0 1.0\n Co Co1 1 0.51 0.5 0.5 1.0\n O O2 1 0.45 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoNbO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNb\n0.14 0.00 0.00\nCo\n0.51 0.50 0.50\nO\n0.45 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.253, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14623", "zmatrix": "Zn\nCu 1 3.3\nO 2 1.9 1 54\nO 2 1.9 1 54 3 121\nO 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]\nO (1b) [Cu]O[Cu]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) [Cu]O[Cu]", "cif_p1": "data_ZnCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCuO3\n_chemical_formula_sum 'Zn1 Cu1 O3'\n_cell_volume 53.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuO3Zn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.309, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14626", "zmatrix": "Zn\nCd 1 3.3\nO 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nO 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nZn (1a) [O][Zn]([O])([O])([O])([O])[O]\nCd (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cd]\nO (3d) [Zn]O[Zn]", "cif_p1": "data_ZnCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCdO3\n_chemical_formula_sum 'Zn1 Cd1 O3'\n_cell_volume 57.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdO3Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.532, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14628", "zmatrix": "Rb\nPd 1 3.8\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O]\nO (1b) [Rb]O[Rb]\nO (2c) [Rb]O[Rb]", "cif_p1": "data_RbPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPdO3\n_chemical_formula_sum 'Rb1 Pd1 O3'\n_cell_volume 84.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3PdRb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.268, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14630", "zmatrix": "Li\nHg 1 3.2\nS 1 2.4 2 60\nO 2 2.2 1 45 3 -144\nO 3 2.2 2 50 4 -85", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li][O].[O].[S].[S]\nS (1b) [Li]S[Li].[O][Hg].[O][Hg]\nO (1c) [O][Hg]O[Hg][O].[Li].[Li]\nO (1d) [Hg]O[Hg]([O])[O].[S].[S]\nHg (1d) [O][Hg]([O])([O])[O].[S].[S]", "cif_p1": "data_LiHgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHgSO2\n_chemical_formula_sum 'Li1 Hg1 S1 O2'\n_cell_volume 84.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.33 0.0 0.0 1.0\n Hg Hg1 1 0.53 0.5 0.5 1.0\n S S2 1 0.1 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "HgLiO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLi\n0.33 0.00 0.00\nHg\n0.53 0.50 0.50\nS\n0.10 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.804, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14631", "zmatrix": "Re\nIr 1 3.4\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ir]\nRe (1b) [O][Re]([O])([O])([O])([O])[O]\nO (1b) [Re]O[Re]\nO (2c) [Re]O[Re]", "cif_p1": "data_ReIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReIrO3\n_chemical_formula_sum 'Re1 Ir1 O3'\n_cell_volume 59.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrO3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nIr\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.319, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14639", "zmatrix": "Ca\nPb 1 3.6\nO 1 2.3 2 44\nO 1 2.3 2 44 3 164\nO 1 2.3 4 76 3 -77", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [O][Pb]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [O][Ca]O[Ca].[O].[O].[O]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [O][Ca]O[Ca][O].[Pb].[Pb]", "cif_p1": "data_CaPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaPbO3\n_chemical_formula_sum 'Ca1 Pb1 O3'\n_cell_volume 90.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.55 0.5 0.5 1.0\n Pb Pb0 1 0.2 0.0 0.0 1.0\n O O2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "CaO3Pb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.55 0.50 0.50\nPb\n0.20 0.00 0.00\nO\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 1.0810000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14640", "zmatrix": "Ca\nGe 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 1 54 4 120", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) F[Ca]F.[N].[N].[N].[N].[O].[O].[O].[O].[F].[F]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)([O])[N].[O].[F]", "cif_p1": "data_CaGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGeNOF\n_chemical_formula_sum 'Ca1 Ge1 N1 O1 F1'\n_cell_volume 61.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFGeNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCa\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.796, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14654", "zmatrix": "Ba\nGa 1 4.1\nO 1 2.4 2 54\nO 1 2.4 2 54 3 121\nO 1 2.4 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ga]\nO (1b) [Ba]O[Ba]\nBa (1b) [O][Ba][O].[O].[O].[O].[O]\nO (2c) [Ba]O[Ba]", "cif_p1": "data_BaGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.73\n_cell_length_b 4.73\n_cell_length_c 4.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGaO3\n_chemical_formula_sum 'Ba1 Ga1 O3'\n_cell_volume 105.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaGaO3", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9590000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14656", "zmatrix": "In\nRu 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ru]\nO (1b) [In]O[In]\nIn (1b) [N][In]([O])[N].[N].[N].[O]\nN (2c) [In][N][In]", "cif_p1": "data_InRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InRuN2O\n_chemical_formula_sum 'In1 Ru1 N2 O1'\n_cell_volume 72.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InN2ORu", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.853, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14660", "zmatrix": "Zr\nMn 1 3.1\nN 2 2.1 1 44\nO 1 2.1 2 44 3 -179\nO 1 1.9 4 102 3 103", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N][Mn]([O])([O])[N]\nN (1b) [O][Zr][N]([Zr][O])([Mn])[Mn]\nO (1c) [O][Zr]O[Zr][O].[Mn].[Mn]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrMnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrMnNO2\n_chemical_formula_sum 'Zr1 Mn1 N1 O2'\n_cell_volume 72.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.5 0.5 0.5 1.0\n Mn Mn0 1 0.28 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "MnNO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.50 0.50 0.50\nMn\n0.28 0.00 0.00\nN\n0.37 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.271, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14666", "zmatrix": "Ba\nPt 1 4.5\nS 1 2.6 2 55\nO 1 2.6 2 55 3 -119\nO 1 2.6 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pt]\nS (1b) [Ba]S[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[S].[S]", "cif_p1": "data_BaPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.24\n_cell_length_b 5.24\n_cell_length_c 5.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPtSO2\n_chemical_formula_sum 'Ba1 Pt1 S1 O2'\n_cell_volume 143.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 1.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO2PtS", "crystal_llm_rep": "5.2 5.2 5.2\n90 90 90\nBa\n0.51 0.50 0.50\nPt\n1.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8380000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14669", "zmatrix": "Sn\nMo 1 3.2\nO 2 2.2 1 47\nO 2 2.2 1 47 3 -148\nO 2 1.7 3 94 4 -94", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [O][Sn]([O])([O])[O]\nO (1b) O=[Mo]\nMo (1b) [O][Mo]([O])([O])([O])[O]\nO (2c) [O][Mo@]12O[Mo@]([Sn]1)([Sn]2)[O]", "cif_p1": "data_SnMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnMoO3\n_chemical_formula_sum 'Sn1 Mo1 O3'\n_cell_volume 87.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.74 0.0 0.0 1.0\n Mo Mo1 1 0.6 0.5 0.5 1.0\n O O2 1 0.57 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "MoO3Sn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSn\n0.74 0.00 0.00\nMo\n0.60 0.50 0.50\nO\n0.57 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.8030000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14670", "zmatrix": "Si\nGe 1 3.4\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)([O])[N].[O].[F]", "cif_p1": "data_SiGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiGeNOF\n_chemical_formula_sum 'Si1 Ge1 N1 O1 F1'\n_cell_volume 58.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeNOSi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSi\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6933786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14674", "zmatrix": "Tl\nRe 1 3.6\nN 2 2.1 1 55\nN 2 2.1 1 55 3 -120\nO 3 2.1 4 45 1 -55", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [N][Re]([N])([N])[N]\nTl (1b) [O][Tl][O]\nO (1b) [Tl]O[Tl].[N].[N].[N].[N]\nN (2c) [Re][N][Re].[O].[O]", "cif_p1": "data_TlReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlReN2O\n_chemical_formula_sum 'Tl1 Re1 N2 O1'\n_cell_volume 71.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.11 0.5 0.5 1.0\n Re Re0 1 0.6 0.0 0.0 1.0\n N N2 1 0.6 0.0 0.5 1.0\n N N3 1 0.6 0.5 0.0 1.0\n O O4 1 0.61 0.5 0.5 1.0\n", "composition": "N2OReTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.11 0.50 0.50\nRe\n0.60 0.00 0.00\nN\n0.60 0.00 0.50\nN\n0.60 0.50 0.00\nO\n0.61 0.50 0.50", "composition_energy": 0.944, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14678", "zmatrix": "Ir\nOs 1 3.4\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Os]\nO (1b) [Ir]O[Ir]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) [Ir]O[Ir]", "cif_p1": "data_IrOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrOsO3\n_chemical_formula_sum 'Ir1 Os1 O3'\n_cell_volume 61.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "IrO3Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.29, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14687", "zmatrix": "Ga\nAg 1 3.5\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4/mmm\nAg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ag]\nO (1c) [Ga]O[Ga]\nGa (1d) [N][Ga]([O])[N].[N].[N].[O]\nN (2e) [Ga][N][Ga]", "cif_p1": "data_GaAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAgN2O\n_chemical_formula_sum 'Ga1 Ag1 N2 O1'\n_cell_volume 64.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgGaN2O", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.649, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14690", "zmatrix": "Na\nCd 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cd]\nN (1b) [Na][N][Na]\nO (1c) [Na]O[Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[N].[N].[O].[O].[O]", "cif_p1": "data_NaCdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCdNO2\n_chemical_formula_sum 'Na1 Cd1 N1 O2'\n_cell_volume 76.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CdNNaO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.51 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.447, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14694", "zmatrix": "Y\nIn 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [In][N][In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [N][In]([O])[N].[O].[O].[O]", "cif_p1": "data_YInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YInNO2\n_chemical_formula_sum 'Y1 In1 N1 O2'\n_cell_volume 71.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InNO2Y", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nY\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8600000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14695", "zmatrix": "Hg\nTe 1 3.4\nN 2 2.1 1 46\nN 2 2.1 1 46 3 149\nO 2 1.9 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [N][Hg]([N])([N])[N].[O].[O].[O].[O]\nTe (1b) [N][Te][O].[N].[N].[N].[O]\nO (1b) [Te]O[Te]\nN (2c) [O][Te][N]([Te][O])([Hg])[Hg]", "cif_p1": "data_HgTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgTeN2O\n_chemical_formula_sum 'Hg1 Te1 N2 O1'\n_cell_volume 70.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.09 0.0 0.0 1.0\n Te Te1 1 0.49 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "HgN2OTe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHg\n0.09 0.00 0.00\nTe\n0.49 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.9810000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14702", "zmatrix": "Sr\nRu 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ru].[Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [O][Ru](F)(F)([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_SrRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrRuO2F\n_chemical_formula_sum 'Sr1 Ru1 O2 F1'\n_cell_volume 72.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RuSr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSr\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.46099999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14708", "zmatrix": "Al\nPt 1 3.0\nN 1 2.0 2 45\nN 1 2.0 2 45 3 167\nN 2 1.9 3 108 4 -107", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nPt (1b) [N][Pt]([N])([N])([N])([N])[N]\nN (1b) [Pt][N][Pt]([N])([N])([N])[N]\nN (2c) [N][Pt][N]([Pt][N])([Al])[Al]", "cif_p1": "data_AlPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlPtN3\n_chemical_formula_sum 'Al1 Pt1 N3'\n_cell_volume 63.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.28 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "AlN3Pt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAl\n0.28 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.7919999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14714", "zmatrix": "Cu\nTe 1 3.5\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Cu].[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu](F)(F)([O])([O])[O]", "cif_p1": "data_CuTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuTeO2F\n_chemical_formula_sum 'Cu1 Te1 O2 F1'\n_cell_volume 63.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFO2Te", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCu\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5730000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14722", "zmatrix": "In\nRe 1 3.2\nO 2 2.2 1 43\nO 2 2.2 1 43 3 173\nO 1 2.2 4 71 3 -72", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O][Re]([O])([O])[O]\nO (1b) [In]O[In]([O])[O].[O].[O]\nIn (1b) [O][In]([O])[O].[O].[O].[O]\nO (2c) [Re]O[Re].[O][In].[O][In]", "cif_p1": "data_InReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InReO3\n_chemical_formula_sum 'In1 Re1 O3'\n_cell_volume 73.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.56 0.5 0.5 1.0\n Re Re0 1 0.26 0.0 0.0 1.0\n O O2 1 0.39 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "InO3Re", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.56 0.50 0.50\nRe\n0.26 0.00 0.00\nO\n0.39 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.8450000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14724", "zmatrix": "Be\nZn 1 2.9\nN 1 1.8 2 47\nN 1 1.8 2 47 3 144\nN 1 1.7 3 97 4 -97", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N][Zn]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Be][N][Be]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (2c) [N][Be][N]([Be][N])([Zn])[Zn]", "cif_p1": "data_BeZnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeZnN3\n_chemical_formula_sum 'Be1 Zn1 N3'\n_cell_volume 46.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.49 0.5 0.5 1.0\n Zn Zn0 1 0.11 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "BeN3Zn", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.49 0.50 0.50\nZn\n0.11 0.00 0.00\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.41600000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14725", "zmatrix": "Sc\nPt 1 3.1\nN 2 2.1 1 55\nN 2 2.1 1 55 3 115\nN 1 2.0 4 53 3 -59", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]([N])([N])([N])[N]\nN (2c) [N][Sc][N]([Sc][N])([Pt])[Pt]", "cif_p1": "data_ScPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScPtN3\n_chemical_formula_sum 'Sc1 Pt1 N3'\n_cell_volume 65.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.88 0.5 0.5 1.0\n Pt Pt0 1 0.6 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.4 0.5 0.5 1.0\n", "composition": "N3PtSc", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.88 0.50 0.50\nPt\n0.60 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.40 0.50 0.50", "composition_energy": 0.30600000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14733", "zmatrix": "K\nRu 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nK (1a) [O][K].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O]\nN (1c) [Ru][N][Ru]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]\nO (2e) [Ru]O[Ru]", "cif_p1": "data_KRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRuNO2\n_chemical_formula_sum 'K1 Ru1 N1 O2'\n_cell_volume 62.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KNO2Ru", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nK\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14734", "zmatrix": "K\nRh 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nO 2 2.0 3 91 4 -91", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N][K].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nRh (1b) [N][Rh]([O])([O])([N])([N])[N]\nO (1b) [Rh]O[Rh]\nN (2c) [Rh][N][Rh]", "cif_p1": "data_KRhN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KRhN2O\n_chemical_formula_sum 'K1 Rh1 N2 O1'\n_cell_volume 64.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "KN2ORh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nK\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.28600000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14735", "zmatrix": "Ca\nGa 1 3.2\nN 2 2.1 1 57\nO 1 2.1 2 44 3 -149\nO 1 2.1 3 50 4 79", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N][Ga]([O])[N].[O]\nN (1b) [O][Ca][N]([Ca][O])([Ga])[Ga]\nO (1c) [O][Ca]O[Ca][O].[Ga].[Ga]\nO (1d) [O][Ca]O[Ca].[N].[N].[O]\nCa (1d) [O][Ca][O].[N].[N].[O].[O]", "cif_p1": "data_CaGaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGaNO2\n_chemical_formula_sum 'Ca1 Ga1 N1 O2'\n_cell_volume 72.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.6 0.5 0.5 1.0\n Ga Ga0 1 0.3 0.0 0.0 1.0\n N N2 1 0.18 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "CaGaNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.60 0.50 0.50\nGa\n0.30 0.00 0.00\nN\n0.18 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.8420000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14736", "zmatrix": "Ti\nAl 1 3.0\nS 2 2.2 1 57\nO 2 2.1 1 46 3 -132\nO 2 2.3 3 69 4 94", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O][Ti]([S])([S])[O]\nS (1b) [O][Al@]12[Ti]3[S@@]42[Ti]1[Al@@]34[O]\nO (1c) [O][Al@]12O[Al@]([Ti]1)([Ti]2)[O]\nO (1d) [Al]O[Al]\nAl (1d) [O][Al]([S])([S])([O])([O])[O]", "cif_p1": "data_TiAlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAlSO2\n_chemical_formula_sum 'Ti1 Al1 S1 O2'\n_cell_volume 68.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.83 0.0 0.0 1.0\n Al Al1 1 0.63 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.67 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "AlO2STi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.83 0.00 0.00\nAl\n0.63 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.67 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.9160000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14753", "zmatrix": "Cr\nRh 1 3.0\nN 1 1.9 2 45\nN 1 1.9 2 45 3 156\nN 1 1.7 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N][Rh]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Cr][N][Cr]\nCr (1b) [N][Cr]([N])([N])([N])([N])[N]\nN (2c) [N][Cr][N]([Cr][N])([Rh])[Rh]", "cif_p1": "data_CrRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrRhN3\n_chemical_formula_sum 'Cr1 Rh1 N3'\n_cell_volume 54.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.54 0.5 0.5 1.0\n Rh Rh0 1 0.17 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "CrN3Rh", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.54 0.50 0.50\nRh\n0.17 0.00 0.00\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.275, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14765", "zmatrix": "Hg\nTe 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nN (1b) [Hg][N][Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg]([O])([O])([O])([O])[N]", "cif_p1": "data_HgTeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgTeNO2\n_chemical_formula_sum 'Hg1 Te1 N1 O2'\n_cell_volume 74.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgNO2Te", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHg\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9720000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14768", "zmatrix": "Cs\nK 1 4.9\nS 2 2.8 1 54\nO 2 2.8 1 54 3 121\nO 2 2.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Cs]\nS (1b) [K]S[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[S].[S]", "cif_p1": "data_CsKSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.65\n_cell_length_b 5.65\n_cell_length_c 5.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsKSO2\n_chemical_formula_sum 'Cs1 K1 S1 O2'\n_cell_volume 180.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n K K1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsKO2S", "crystal_llm_rep": "5.6 5.6 5.6\n90 90 90\nCs\n0.00 0.00 0.00\nK\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.47400000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14769", "zmatrix": "Cr\nHg 1 3.3\nO 1 1.9 2 54\nO 1 1.9 2 54 3 122\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nO (1b) [Cr]O[Cr]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) [Cr]O[Cr]", "cif_p1": "data_CrHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrHgO3\n_chemical_formula_sum 'Cr1 Hg1 O3'\n_cell_volume 56.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.01 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrHgO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.51 0.50 0.50\nHg\n0.01 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5800000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14773", "zmatrix": "Sb\nAs 1 3.6\nS 2 2.3 1 47\nO 2 2.3 1 43 3 157\nO 2 1.8 3 99 4 -107", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O][Sb]([S])[O].[O].[O].[O].[O].[S]\nS (1b) [As]S([Sb])([Sb])[As]\nO (1c) [Sb]O[Sb].[O].[O].[As].[As]\nO (1d) [O][As]\nAs (1d) [O][As]([S])[S].[O].[O]", "cif_p1": "data_SbAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbAsSO2\n_chemical_formula_sum 'Sb1 As1 S1 O2'\n_cell_volume 88.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.15 0.0 0.0 1.0\n As As1 1 0.54 0.5 0.5 1.0\n S S2 1 0.46 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "AsO2SSb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSb\n0.15 0.00 0.00\nAs\n0.54 0.50 0.50\nS\n0.46 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 1.1520000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14776", "zmatrix": "Rb\nSb 1 3.8\nN 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nO 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sb]\nN (1b) [Rb][N][Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[N].[N].[O].[O].[O]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbSbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbSbNO2\n_chemical_formula_sum 'Rb1 Sb1 N1 O2'\n_cell_volume 82.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RbSb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6780000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14781", "zmatrix": "Fe\nTe 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nTe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Te]\nFe (1b) [N][Fe]([N])([N])([N])([N])[N]\nN (3c) [Fe][N][Fe]", "cif_p1": "data_FeTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeTeN3\n_chemical_formula_sum 'Fe1 Te1 N3'\n_cell_volume 55.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "FeN3Te", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6180000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14786", "zmatrix": "Zn\nRu 1 3.1\nN 1 2.0 2 44\nN 1 2.0 2 44 3 164\nN 1 1.8 3 105 4 -105", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N].[N].[N].[N].[N]\nZn (1b) [N][Zn]([N])([N])([N])([N])[N]\nN (1b) [Zn][N][Zn]([N])([N])([N])[N]\nN (2c) [N][Zn][N]([Zn][N])([Ru])[Ru]", "cif_p1": "data_ZnRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnRuN3\n_chemical_formula_sum 'Zn1 Ru1 N3'\n_cell_volume 56.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.4 0.5 0.5 1.0\n Ru Ru0 1 0.01 0.0 0.0 1.0\n N N2 1 0.26 0.0 0.5 1.0\n N N3 1 0.26 0.5 0.0 1.0\n N N4 1 0.87 0.5 0.5 1.0\n", "composition": "N3RuZn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.40 0.50 0.50\nRu\n0.01 0.00 0.00\nN\n0.26 0.00 0.50\nN\n0.26 0.50 0.00\nN\n0.87 0.50 0.50", "composition_energy": 0.387, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14789", "zmatrix": "Hf\nSc 1 3.2\nO 2 2.1 1 43\nO 2 2.1 1 43 3 173\nO 2 2.2 3 74 4 75", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [O][Hf]([O])([O])[O].[O].[O].[O].[O]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O]\nO (1b) [Sc]O[Sc]([O])([O])([O])[O]\nO (2c) [O][Sc]O[Sc][O].[Hf].[Hf]", "cif_p1": "data_HfScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfScO3\n_chemical_formula_sum 'Hf1 Sc1 O3'\n_cell_volume 67.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.21 0.0 0.0 1.0\n Sc Sc1 1 0.54 0.5 0.5 1.0\n O O2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "HfO3Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.21 0.00 0.00\nSc\n0.54 0.50 0.50\nO\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.271, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14792", "zmatrix": "As\nIr 1 3.1\nN 2 2.0 1 46\nO 2 2.0 1 45 3 158\nO 2 1.9 3 99 4 -101", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N][As]([O])[O].[N].[O].[O].[O].[O]\nN (1b) [O][Ir][N]([Ir][O])([As])[As]\nO (1c) [O][Ir]O[Ir][O].[As].[As]\nO (1d) [Ir]O[Ir]([O])([O])([N])[N]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_AsIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsIrNO2\n_chemical_formula_sum 'As1 Ir1 N1 O2'\n_cell_volume 63.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.13 0.0 0.0 1.0\n Ir Ir1 1 0.46 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "AsIrNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAs\n0.13 0.00 0.00\nIr\n0.46 0.50 0.50\nN\n0.39 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.571, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14797", "zmatrix": "Cs\nB 1 3.5\nO 2 2.0 1 49\nO 2 2.0 1 49 3 135\nO 2 1.4 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nB (1b) [B]=O\nO (1b) [B]=O\nO (2c) [Cs]O[Cs].[B].[B]", "cif_p1": "data_CsBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBO3\n_chemical_formula_sum 'Cs1 B1 O3'\n_cell_volume 58.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n B B1 1 0.59 0.5 0.5 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "BCsO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCs\n0.01 0.00 0.00\nB\n0.59 0.50 0.50\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.40499999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14806", "zmatrix": "In\nRh 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_InRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InRhNOF\n_chemical_formula_sum 'In1 Rh1 N1 O1 F1'\n_cell_volume 69.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInNORh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIn\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8310000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14807", "zmatrix": "Nb\nGa 1 3.1\nN 2 2.1 1 44\nN 2 2.1 1 44 3 179\nO 1 1.8 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N]\nNb (1b) [N][Nb]([O])([O])([N])([N])[N]\nO (1b) [Nb]O[Nb]\nN (2c) [O][Nb][N]([Nb][O])([Ga])[Ga]", "cif_p1": "data_NbGaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbGaN2O\n_chemical_formula_sum 'Nb1 Ga1 N2 O1'\n_cell_volume 70.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.47 0.5 0.5 1.0\n Ga Ga0 1 0.26 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "GaN2NbO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.47 0.50 0.50\nGa\n0.26 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 0.6719999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14828", "zmatrix": "Ge\nAu 1 3.4\nO 1 1.9 2 54\nO 1 2.0 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Ge].[Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [O][Ge](F)([O])[O].[O].[F]", "cif_p1": "data_GeAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeAuO2F\n_chemical_formula_sum 'Ge1 Au1 O2 F1'\n_cell_volume 59.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFGeO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGe\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5880000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14831", "zmatrix": "Ba\nSr 1 4.0\nO 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nO 1 2.3 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [O][Ba][O].[O].[O].[O].[O]\nSr (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Sr]\nO (3d) [Ba]O[Ba]", "cif_p1": "data_BaSrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSrO3\n_chemical_formula_sum 'Ba1 Sr1 O3'\n_cell_volume 100.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Sr Sr0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO3Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.50 0.50 0.50\nSr\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7790000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14832", "zmatrix": "Tl\nIn 1 3.7\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nO 1 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[In]\nTl (1b) [N][Tl]([O])[N].[N].[N].[O]\nO (1b) [Tl]O[Tl]\nN (2c) [Tl][N][Tl]", "cif_p1": "data_TlInN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlInN2O\n_chemical_formula_sum 'Tl1 In1 N2 O1'\n_cell_volume 78.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InN2OTl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.50 0.50 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.4769999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14834", "zmatrix": "V\nW 1 3.3\nN 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [N][W]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [V][N][V]\nO (1c) [V]O[V]\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VWNO2\n_chemical_formula_sum 'V1 W1 N1 O2'\n_cell_volume 55.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.51 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2VW", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nV\n0.51 0.50 0.50\nW\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.272, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14835", "zmatrix": "K\nW 1 3.7\nN 2 2.1 1 55\nN 2 2.1 3 90 1 45\nO 1 2.1 3 45 4 -55", "atoms_params": {}, "local_env": "P4/mmm\nW (1b) [N][W]([N])([N])[N]\nK (1c) [O][K].[O]\nO (1d) [K]O[K].[N].[N].[N].[N]\nN (2e) [W][N][W].[O].[O]", "cif_p1": "data_KWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KWN2O\n_chemical_formula_sum 'K1 W1 N2 O1'\n_cell_volume 76.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.31 0.5 0.5 1.0\n W W0 1 0.81 0.0 0.0 1.0\n N N2 1 0.81 0.0 0.5 1.0\n N N3 1 0.81 0.5 0.0 1.0\n O O4 1 0.81 0.5 0.5 1.0\n", "composition": "KN2OW", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.31 0.50 0.50\nW\n0.81 0.00 0.00\nN\n0.81 0.00 0.50\nN\n0.81 0.50 0.00\nO\n0.81 0.50 0.50", "composition_energy": 0.30000000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14839", "zmatrix": "Hf\nB 1 3.4\nS 2 2.0 1 47\nO 2 2.1 1 41 3 153\nO 2 1.4 3 102 4 -112", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])([O])([O])[O].[O].[O].[S].[S]\nS (1b) [B]S([Hf])([Hf])[B]\nO (1c) O1[Hf]2O[Hf]1O2.[B].[B]\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_HfBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfBSO2\n_chemical_formula_sum 'Hf1 B1 S1 O2'\n_cell_volume 58.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.08 0.0 0.0 1.0\n B B1 1 0.61 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BHfO2S", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.08 0.00 0.00\nB\n0.61 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.6460000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14841", "zmatrix": "Fe\nCo 1 3.3\nO 2 1.9 1 54\nO 2 1.9 3 90 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Co].[Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [O][Co](F)(F)([O])([O])[O]", "cif_p1": "data_FeCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeCoO2F\n_chemical_formula_sum 'Fe1 Co1 O2 F1'\n_cell_volume 55.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFFeO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.197, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14843", "zmatrix": "Sc\nW 1 3.1\nS 2 2.4 1 55\nO 2 2.2 1 45 3 -134\nO 2 2.4 3 64 4 91", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O][Sc]([S])([S])[O]\nS (1b) [O][W@]12[Sc]3[S@@]42[Sc]1[W@@]34[O]\nO (1c) [O][W@]12O[W@]([Sc]1)([Sc]2)[O]\nW (1d) [O][W]([S])([S])([O])([O])[O]\nO (1d) [W]O[W]([S])[S]", "cif_p1": "data_ScWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScWSO2\n_chemical_formula_sum 'Sc1 W1 S1 O2'\n_cell_volume 79.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.75 0.0 0.0 1.0\n W W1 1 0.65 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.66 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "O2SScW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSc\n0.75 0.00 0.00\nW\n0.65 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.66 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.48000000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14845", "zmatrix": "La\nMo 1 3.4\nS 2 2.3 1 63\nO 2 2.2 1 47 3 -123\nO 2 2.4 3 71 4 97", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La]([S])([S])([S])([S])([O])([O])([O])([O])[O]\nS (1b) [La]S12([La])([La])[Mo]O[La]2O[Mo]1\nO (1c) [La]1O[Mo]2O[Mo](O1)[La]2\nO (1d) [O][Mo](O[Mo]([S])[S])[O]\nMo (1d) [O][Mo]([S])([S])([O])([O])[O]", "cif_p1": "data_LaMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMoSO2\n_chemical_formula_sum 'La1 Mo1 S1 O2'\n_cell_volume 83.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.91 0.0 0.0 1.0\n Mo Mo1 1 0.56 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "LaMoO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.91 0.00 0.00\nMo\n0.56 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.467, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14853", "zmatrix": "Re\nTe 1 3.6\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Re].[Re]\nO (1c) [Re]O[Re]\nRe (1d) [O][Re](F)(F)([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReTeO2F\n_chemical_formula_sum 'Re1 Te1 O2 F1'\n_cell_volume 69.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2ReTe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRe\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6340000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14868", "zmatrix": "Sb\nW 1 3.3\nS 2 2.4 1 62\nO 2 2.2 1 47 3 -121\nO 2 2.4 3 65 4 91", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O][Sb][O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][W@]12S[W@]([Sb]1)([Sb]2)[O].[Sb].[Sb]\nO (1c) [O][W@]12O[W@]([Sb]1)([Sb]2)[O]\nW (1d) [O][W]([S])([S])([O])([O])[O]\nO (1d) [W]O[W]([S])[S]", "cif_p1": "data_SbWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbWSO2\n_chemical_formula_sum 'Sb1 W1 S1 O2'\n_cell_volume 82.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.85 0.0 0.0 1.0\n W W1 1 0.61 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "O2SSbW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSb\n0.85 0.00 0.00\nW\n0.61 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.62 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.9100000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14869", "zmatrix": "Bi\nSb 1 4.2\nS 2 2.7 1 39\nO 1 2.4 2 55 3 150\nO 1 2.6 3 62 2 66", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [S][Sb][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Sb]S([Bi])([Bi])[Sb].[O].[O]\nO (1c) [Bi]O[Bi].[Sb].[Sb]\nBi (1d) [O][Bi]([O])[O].[O].[S].[S]\nO (1d) [S][Bi][S].[O][Bi]", "cif_p1": "data_BiSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.76\n_cell_length_b 4.76\n_cell_length_c 4.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiSbSO2\n_chemical_formula_sum 'Bi1 Sb1 S1 O2'\n_cell_volume 107.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.56 0.5 0.5 1.0\n Sb Sb0 1 0.04 0.0 0.0 1.0\n S S2 1 0.29 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiO2SSb", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nBi\n0.56 0.50 0.50\nSb\n0.04 0.00 0.00\nS\n0.29 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.3610000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14871", "zmatrix": "Te\nPb 1 3.8\nO 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nO 1 1.9 3 91 4 -91", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nTe (1b) [O][Te][O].[O].[O].[O].[O]\nO (1b) [Te]O[Te]\nO (2c) [Te]O[Te]", "cif_p1": "data_TePbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePbO3\n_chemical_formula_sum 'Te1 Pb1 O3'\n_cell_volume 80.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.01 0.0 0.0 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "O3PbTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTe\n0.51 0.50 0.50\nPb\n0.01 0.00 0.00\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 1.241, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14882", "zmatrix": "Ru\nPb 1 3.9\nS 1 2.3 2 45\nO 1 2.2 2 51 3 138\nO 1 2.4 3 74 2 53", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [S][Pb][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ru]S([Ru][O])([Pb])[Pb]\nO (1c) [Ru]O[Ru].[Pb].[Pb]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_RuPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuPbSO2\n_chemical_formula_sum 'Ru1 Pb1 S1 O2'\n_cell_volume 84.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.56 0.5 0.5 1.0\n Pb Pb0 1 0.02 0.0 0.0 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2PbRuS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRu\n0.56 0.50 0.50\nPb\n0.02 0.00 0.00\nS\n0.42 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.1130000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14888", "zmatrix": "Hf\nRu 1 3.1\nO 2 2.1 1 44\nO 2 2.1 1 44 3 169\nO 2 2.0 4 77 3 -78", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [O][Hf]([O])([O])[O].[O].[O].[O].[O]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]([O])([O])([O])[O]\nO (2c) [O][Ru]O[Ru][O].[Hf].[Hf]", "cif_p1": "data_HfRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRuO3\n_chemical_formula_sum 'Hf1 Ru1 O3'\n_cell_volume 66.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.22 0.0 0.0 1.0\n Ru Ru1 1 0.52 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "HfO3Ru", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHf\n0.22 0.00 0.00\nRu\n0.52 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.308, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14890", "zmatrix": "Os\nPd 1 3.5\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[Os].[Os]\nO (1c) [Os]O[Os]\nOs (1d) [O][Os](F)(F)([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_OsPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPdO2F\n_chemical_formula_sum 'Os1 Pd1 O2 F1'\n_cell_volume 62.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2OsPd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nOs\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.255, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14894", "zmatrix": "Y\nNi 1 3.2\nO 2 1.9 1 54\nO 2 1.9 1 54 3 121\nO 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ni]O[Ni]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [Ni]O[Ni]", "cif_p1": "data_YNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YNiO3\n_chemical_formula_sum 'Y1 Ni1 O3'\n_cell_volume 51.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NiO3Y", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nY\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.267, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14899", "zmatrix": "Hg\nRu 1 3.5\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]\nO (2c) [Ru]O[Ru]", "cif_p1": "data_HgRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRuO3\n_chemical_formula_sum 'Hg1 Ru1 O3'\n_cell_volume 63.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgO3Ru", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHg\n0.00 0.00 0.00\nRu\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.621, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14908", "zmatrix": "Ca\nIr 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1c) [Ir]O[Ir]\nIr (1d) [N][Ir]([O])([O])([N])([N])[N]\nN (2e) [Ir][N][Ir]", "cif_p1": "data_CaIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaIrN2O\n_chemical_formula_sum 'Ca1 Ir1 N2 O1'\n_cell_volume 61.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaIrN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCa\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.509, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14909", "zmatrix": "K\nLa 1 4.1\nN 2 2.3 1 54\nO 2 2.3 1 54 3 121\nO 2 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[K]\nN (1b) [La][N][La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_KLaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLaNO2\n_chemical_formula_sum 'K1 La1 N1 O2'\n_cell_volume 102.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n La La1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KLaNO2", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nK\n0.00 0.00 0.00\nLa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.241, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14916", "zmatrix": "Ba\nHg 1 4.1\nS 2 2.4 1 54\nO 2 2.4 3 90 1 -44\nO 2 2.4 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [S][Ba][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Hg]S[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg]([S])([S])([O])([O])[O]", "cif_p1": "data_BaHgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHgSO2\n_chemical_formula_sum 'Ba1 Hg1 S1 O2'\n_cell_volume 105.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaHgO2S", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.1430000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14917", "zmatrix": "Sr\nPt 1 3.5\nN 2 2.0 1 52\nO 2 2.1 1 48 3 134\nO 2 2.1 4 80 3 -86", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [Sr][N]([Pt])([Pt])[Sr]\nO (1c) O1[Sr]O[Pt]O[Pt]1.[Sr]\nPt (1d) [N][Pt]([O])([O])([O])([O])[N]\nO (1d) [Pt]O[Pt]([O])[O]", "cif_p1": "data_SrPtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPtNO2\n_chemical_formula_sum 'Sr1 Pt1 N1 O2'\n_cell_volume 67.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.02 0.0 0.0 1.0\n Pt Pt1 1 0.52 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2PtSr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSr\n0.02 0.00 0.00\nPt\n0.52 0.50 0.50\nN\n0.48 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.504, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14918", "zmatrix": "Y\nNb 1 3.3\nS 2 2.4 1 61\nO 2 2.2 1 46 3 -128\nO 2 2.4 3 67 4 96", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O][Y]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Nb]S([Nb][O])([Y])([Y])([Y])[Y]\nO (1c) [O][Nb@]12O[Nb@]([Y]1)([Y]2)[O]\nO (1d) [Nb]O[Nb]([S])[S]\nNb (1d) [O][Nb]([S])([S])([O])([O])[O]", "cif_p1": "data_YNbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YNbSO2\n_chemical_formula_sum 'Y1 Nb1 S1 O2'\n_cell_volume 84.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.85 0.0 0.0 1.0\n Nb Nb1 1 0.61 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.67 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "NbO2SY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.85 0.00 0.00\nNb\n0.61 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.67 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.525, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14925", "zmatrix": "Cs\nNa 1 4.0\nO 2 2.3 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.3 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Na].[Na]\nO (1c) [Na]O[Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[O].[O].[O].[F].[F]", "cif_p1": "data_CsNaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNaO2F\n_chemical_formula_sum 'Cs1 Na1 O2 F1'\n_cell_volume 99.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Na Na1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFNaO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCs\n0.00 0.00 0.00\nNa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.245, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14933", "zmatrix": "Li\nTi 1 3.3\nO 2 2.0 1 57\nO 2 1.8 1 57 3 123\nF 2 2.0 1 54 4 120", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [Li][Ti](F)[Li].[Ti]\nO (1c) [O][Ti]O[Ti][O].[Li].[Li]\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_LiTiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTiO2F\n_chemical_formula_sum 'Li1 Ti1 O2 F1'\n_cell_volume 59.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.01 0.0 0.0 1.0\n Ti Ti1 1 0.47 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "FLiO2Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLi\n0.01 0.00 0.00\nTi\n0.47 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.21200000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14940", "zmatrix": "Os\nPt 1 3.1\nN 2 2.0 1 44\nO 2 2.0 1 44 3 166\nO 2 1.9 3 103 4 -103", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N][Os]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Pt][N]([Pt][O])([Os])[Os]\nO (1c) [O][Pt]O[Pt][O].[Os].[Os]\nPt (1d) [N][Pt]([O])([O])([O])([O])[N]\nO (1d) [Pt]O[Pt]([O])([O])([N])[N]", "cif_p1": "data_OsPtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPtNO2\n_chemical_formula_sum 'Os1 Pt1 N1 O2'\n_cell_volume 63.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.18 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "NO2OsPt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nOs\n0.18 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.39 0.00 0.50\nO\n0.39 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.306, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14945", "zmatrix": "La\nGe 1 3.9\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nN 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ge]\nN (1b) [La][N][La]\nLa (1b) [N][La]([N])([N])([N])([N])[N]\nN (2c) [La][N][La]", "cif_p1": "data_LaGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaGeN3\n_chemical_formula_sum 'La1 Ge1 N3'\n_cell_volume 88.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GeLaN3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.603, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14948", "zmatrix": "Cs\nBe 1 3.7\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nO 1 2.1 4 45 3 -55", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[O].[O]\nN (1b) [Be].[Be].[N].[O].[O]\nO (1c) [Be].[Be].[O].[O].[O]\nO (1d) [Cs]O[Cs].[N].[N].[O].[O]\nCs (1d) [O][Cs].[O]", "cif_p1": "data_CsBeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBeNO2\n_chemical_formula_sum 'Cs1 Be1 N1 O2'\n_cell_volume 76.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.68 0.5 0.5 1.0\n Be Be0 1 0.18 0.0 0.0 1.0\n N N2 1 0.18 0.0 0.5 1.0\n O O3 1 0.18 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "BeCsNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCs\n0.68 0.50 0.50\nBe\n0.18 0.00 0.00\nN\n0.18 0.00 0.50\nO\n0.18 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 0.319, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14949", "zmatrix": "Zr\nNi 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNiO2F\n_chemical_formula_sum 'Zr1 Ni1 O2 F1'\n_cell_volume 73.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNiO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nNi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.254, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14957", "zmatrix": "Mg\nMn 1 3.5\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nN 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mn]\nN (1b) [Mg][N][Mg]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_MgMnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMnN3\n_chemical_formula_sum 'Mg1 Mn1 N3'\n_cell_volume 63.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MgMnN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.51 0.50 0.50\nMn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.331, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14968", "zmatrix": "Mn\nRh 1 3.0\nN 1 1.9 2 45\nO 1 1.9 2 46 3 -155\nO 1 1.8 4 98 3 -101", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N][Rh]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Mn][N]([Mn][O])([Rh])[Rh]\nO (1c) [O][Mn@]12O[Mn@]([Rh]1)([Rh]2)[O]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]", "cif_p1": "data_MnRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnRhNO2\n_chemical_formula_sum 'Mn1 Rh1 N1 O2'\n_cell_volume 55.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.49 0.5 0.5 1.0\n Rh Rh0 1 0.83 0.0 0.0 1.0\n N N2 1 0.59 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "MnNO2Rh", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.49 0.50 0.50\nRh\n0.83 0.00 0.00\nN\n0.59 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.255, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14971", "zmatrix": "In\nPt 1 3.1\nN 2 2.1 1 47\nN 2 2.1 1 47 3 154\nO 1 2.0 3 110 4 -109", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N]\nO (1b) [In]O[In]([N])[N].[N].[N]\nIn (1b) [N][In]([O])[O].[N].[N].[N]\nN (2c) [O][In][N]([In][O])([Pt])[Pt]", "cif_p1": "data_InPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPtN2O\n_chemical_formula_sum 'In1 Pt1 N2 O1'\n_cell_volume 74.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.3 0.5 0.5 1.0\n Pt Pt0 1 0.1 0.0 0.0 1.0\n N N2 1 0.11 0.0 0.5 1.0\n N N3 1 0.11 0.5 0.0 1.0\n O O4 1 0.77 0.5 0.5 1.0\n", "composition": "InN2OPt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.30 0.50 0.50\nPt\n0.10 0.00 0.00\nN\n0.11 0.00 0.50\nN\n0.11 0.50 0.00\nO\n0.77 0.50 0.50", "composition_energy": 0.877, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14975", "zmatrix": "Ti\nMo 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ti]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo]", "cif_p1": "data_TiMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiMoO3\n_chemical_formula_sum 'Ti1 Mo1 O3'\n_cell_volume 62.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 1.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoO3Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n1.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.253, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14978", "zmatrix": "Mg\nMo 1 3.1\nN 1 2.1 2 42\nN 1 2.1 2 42 3 179\nN 1 2.0 3 73 4 73", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([N])([N])[N]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (1b) [N][Mg][N][Mg].[N].[N].[N]\nN (2c) [N][Mg][N]([Mg][N])([Mo])[Mo]", "cif_p1": "data_MgMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgMoN3\n_chemical_formula_sum 'Mg1 Mo1 N3'\n_cell_volume 62.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.53 0.5 0.5 1.0\n Mo Mo0 1 0.21 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "MgMoN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.53 0.50 0.50\nMo\n0.21 0.00 0.00\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.37400000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14981", "zmatrix": "Zr\nSn 1 3.4\nN 1 2.2 2 44\nO 1 2.2 2 45 3 159\nO 1 1.9 4 101 3 103", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N][Sn]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Zr][N]([Zr][O])([Sn])[Sn]\nO (1c) [O][Zr@]12O[Zr@]([Sn]1)([Sn]2)[O]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrSnNO2\n_chemical_formula_sum 'Zr1 Sn1 N1 O2'\n_cell_volume 76.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.53 0.5 0.5 1.0\n Sn Sn0 1 0.16 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "NO2SnZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.53 0.50 0.50\nSn\n0.16 0.00 0.00\nN\n0.41 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.825, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14983", "zmatrix": "K\nSi 1 4.0\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[K].[K]\nN (1c) [K][N][K]\nO (1d) [K]O[K]\nK (1d) [O][K].[N].[N].[O].[F].[F]", "cif_p1": "data_KSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSiNOF\n_chemical_formula_sum 'K1 Si1 N1 O1 F1'\n_cell_volume 95.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKNOSi", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.34937864077669906, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14987", "zmatrix": "Ta\nTa 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 89 1 -135\nF 2 2.1 4 89 3 -90", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ta]\nF (1b) F[Ta].[Ta]\nN (1c) [Ta][N][Ta]\nTa (1d) [N][Ta](F)(F)([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_Ta2NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ta2NOF\n_chemical_formula_sum 'Ta2 N1 O1 F1'\n_cell_volume 70.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 1.0 0.0 0.0 1.0\n Ta Ta1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOTa2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n1.00 0.00 0.00\nTa\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.341, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-14996", "zmatrix": "Cs\nZn 1 3.8\nN 2 2.2 1 55\nN 2 2.2 1 55 3 120\nN 3 2.2 4 45 1 55", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N][Zn]([N])([N])[N]\nN (1b) [Cs][N][Cs].[N].[N].[N].[N]\nCs (1b) [N][Cs].[N]\nN (2c) [Zn][N][Zn].[N].[N]", "cif_p1": "data_CsZnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsZnN3\n_chemical_formula_sum 'Cs1 Zn1 N3'\n_cell_volume 82.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.69 0.5 0.5 1.0\n Zn Zn0 1 0.19 0.0 0.0 1.0\n N N2 1 0.19 0.0 0.5 1.0\n N N3 1 0.19 0.5 0.0 1.0\n N N4 1 0.19 0.5 0.5 1.0\n", "composition": "CsN3Zn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.69 0.50 0.50\nZn\n0.19 0.00 0.00\nN\n0.19 0.00 0.50\nN\n0.19 0.50 0.00\nN\n0.19 0.50 0.50", "composition_energy": 0.376, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-14997", "zmatrix": "Be\nPb 1 3.3\nS 1 2.2 2 64\nO 1 2.1 2 51 3 -113\nO 1 1.6 4 91 2 55", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [S][Pb][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Be]S([Pb])([Pb])[Be].[O].[O].[Pb].[Pb]\nO (1c) [Be][O].[Be][O].[O].[Pb].[Pb]\nO (1d) [Be][O]\nBe (1d) [Be][O].[O].[O]", "cif_p1": "data_BePbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePbSO2\n_chemical_formula_sum 'Be1 Pb1 S1 O2'\n_cell_volume 74.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.6 0.5 0.5 1.0\n Pb Pb0 1 0.95 0.0 0.0 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "BeO2PbS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBe\n0.60 0.50 0.50\nPb\n0.95 0.00 0.00\nS\n0.42 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 1.1420000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15007", "zmatrix": "Li\nRe 1 3.3\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nRe (1b) [O][Re]([O])([O])([O])([O])[O]\nO (1b) [Re]O[Re]\nO (2c) [Re]O[Re]", "cif_p1": "data_LiReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiReO3\n_chemical_formula_sum 'Li1 Re1 O3'\n_cell_volume 57.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiO3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLi\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.271, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15012", "zmatrix": "Rb\nNb 1 3.7\nN 2 2.1 1 53\nN 2 2.1 1 53 3 125\nO 2 2.0 3 94 4 -94", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nNb (1b) [N][Nb]([O])([O])([N])([N])[N]\nO (1b) [Nb]O[Nb]\nN (2c) [Rb][N]([Nb])([Nb])[Rb]", "cif_p1": "data_RbNbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNbN2O\n_chemical_formula_sum 'Rb1 Nb1 N2 O1'\n_cell_volume 76.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.52 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "N2NbORb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRb\n0.00 0.00 0.00\nNb\n0.52 0.50 0.50\nN\n0.49 0.00 0.50\nN\n0.49 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.29700000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15016", "zmatrix": "Zn\nTe 1 3.1\nN 2 2.1 1 44\nN 2 2.1 1 44 3 -174\nO 2 2.2 3 77 4 -78", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [N][Zn]([N])([N])[N]\nO (1b) [N][Te][N].[O][Te].[N].[N]\nTe (1b) [N][Te][O].[N].[N].[N].[O]\nN (2c) [O][Te][N]([Te][O])([Zn])[Zn]", "cif_p1": "data_ZnTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnTeN2O\n_chemical_formula_sum 'Zn1 Te1 N2 O1'\n_cell_volume 67.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.55 0.0 0.0 1.0\n Te Te1 1 0.28 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.81 0.5 0.5 1.0\n", "composition": "N2OTeZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZn\n0.55 0.00 0.00\nTe\n0.28 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.81 0.50 0.50", "composition_energy": 0.72, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15017", "zmatrix": "Hf\nPd 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) F[Pd].[Pd]\nN (1c) [Pd][N][Pd]\nPd (1d) [N][Pd](F)(F)([O])([O])[N]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_HfPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfPdNOF\n_chemical_formula_sum 'Hf1 Pd1 N1 O1 F1'\n_cell_volume 66.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfNOPd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHf\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.299, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15024", "zmatrix": "Ba\nPt 1 4.3\nO 1 2.5 2 54\nO 1 2.5 3 89 2 -45\nF 1 2.5 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Ba].[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[F].[F]", "cif_p1": "data_BaPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPtO2F\n_chemical_formula_sum 'Ba1 Pt1 O2 F1'\n_cell_volume 117.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFO2Pt", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6140000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15026", "zmatrix": "Sc\nAu 1 3.6\nN 1 2.1 2 54\nO 1 2.1 3 90 2 -44\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nN (1b) [Sc][N][Sc]\nO (1c) [Sc]O[Sc]\nSc (1d) [N][Sc]([O])([O])([O])([O])[N]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAuNO2\n_chemical_formula_sum 'Sc1 Au1 N1 O2'\n_cell_volume 71.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuNO2Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.247, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15027", "zmatrix": "Be\nB 1 2.9\nO 1 1.7 2 55\nO 1 1.7 2 55 3 120\nO 1 1.7 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nBe (1a) [O][Be][O].[O].[O].[O].[O]\nB (1b) [B].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Be]O[Be]", "cif_p1": "data_BeBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.4\n_cell_length_b 3.4\n_cell_length_c 3.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeBO3\n_chemical_formula_sum 'Be1 B1 O3'\n_cell_volume 39.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BBeO3", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nBe\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.445, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15029", "zmatrix": "Al\nIr 1 3.0\nN 1 1.9 2 46\nN 1 1.9 2 46 3 -153\nN 1 1.9 3 98 4 98", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [N][Ir]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Al][N][Al]([N])([N])([N])[N]\nAl (1b) [N][Al]([N])([N])([N])([N])[N]\nN (2c) [N][Al][N]([Al][N])([Ir])[Ir]", "cif_p1": "data_AlIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlIrN3\n_chemical_formula_sum 'Al1 Ir1 N3'\n_cell_volume 54.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.85 0.0 0.0 1.0\n N N2 1 0.58 0.0 0.5 1.0\n N N3 1 0.58 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "AlIrN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.51 0.50 0.50\nIr\n0.85 0.00 0.00\nN\n0.58 0.00 0.50\nN\n0.58 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.7849999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15030", "zmatrix": "Ca\nCr 1 3.4\nN 2 1.9 1 50\nN 2 1.9 1 50 3 131\nN 2 1.7 3 97 4 -97", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Cr][N][Cr]\nCr (1b) [N][Cr]([N])([N])([N])([N])[N]\nN (2c) [N]1[Ca][N]2([Cr]1)[Ca][N][Cr]2", "cif_p1": "data_CaCrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCrN3\n_chemical_formula_sum 'Ca1 Cr1 N3'\n_cell_volume 55.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.01 0.0 0.0 1.0\n Cr Cr1 1 0.55 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "CaCrN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCa\n0.01 0.00 0.00\nCr\n0.55 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.46, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15040", "zmatrix": "Be\nHg 1 3.0\nN 1 2.0 2 46\nN 1 2.0 2 46 3 160\nO 2 2.0 3 108 4 -107", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [N][Be][N].[N].[N]\nO (1b) [Hg]O[Hg]([N])([N])([N])[N]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [O][Hg][N]([Hg][O])([Be])[Be]", "cif_p1": "data_BeHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeHgN2O\n_chemical_formula_sum 'Be1 Hg1 N2 O1'\n_cell_volume 68.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.3 0.0 0.0 1.0\n Hg Hg1 1 0.49 0.5 0.5 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "BeHgN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBe\n0.30 0.00 0.00\nHg\n0.49 0.50 0.50\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.6680000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15043", "zmatrix": "Te\nAs 1 3.5\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[As]\nTe (1b) [N][Te][N].[N].[N].[N].[N]\nN (3c) [Te][N][Te]", "cif_p1": "data_TeAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeAsN3\n_chemical_formula_sum 'Te1 As1 N3'\n_cell_volume 64.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsN3Te", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTe\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.9139999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15045", "zmatrix": "Be\nBe 1 3.0\nN 2 1.7 1 54\nN 2 1.7 1 54 3 121\nN 2 1.7 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Be][N][Be]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (2c) [Be][N][Be]", "cif_p1": "data_Be2N3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.42\n_cell_length_b 3.42\n_cell_length_c 3.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Be2N3\n_chemical_formula_sum 'Be2 N3'\n_cell_volume 40.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "Be2N3", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nBe\n0.00 0.00 0.00\nBe\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.37700000000000006, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15048", "zmatrix": "Sc\nB 1 3.1\nN 2 1.8 1 46\nO 2 1.4 3 103 1 127\nF 2 1.8 1 46 3 -145", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N][Sc](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) O1[Sc]2[Sc]1O2.[B]F.[B]\nN (1c) [B][N]1([B])[Sc]2O[Sc]1O2\nO (1d) [B]=O\nB (1d) [N][B](F)([O])[N].[F]", "cif_p1": "data_ScBNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.55\n_cell_length_c 3.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBNOF\n_chemical_formula_sum 'Sc1 B1 N1 O1 F1'\n_cell_volume 44.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.07 0.0 0.0 1.0\n B B1 1 0.57 0.5 0.5 1.0\n N N3 1 0.46 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.45 0.0 0.5 1.0\n", "composition": "BFNOSc", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nSc\n0.07 0.00 0.00\nB\n0.57 0.50 0.50\nN\n0.46 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.45 0.00 0.50", "composition_energy": 0.378, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15049", "zmatrix": "Zr\nCd 1 3.4\nN 1 2.2 2 45\nO 1 2.0 3 103 2 117\nF 1 2.1 2 51 4 -65", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N][Cd][N].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Zr]1[Cd][Zr]([Cd]1)([O])F\nN (1c) [O][Zr][N]([Zr][O])([Cd])[Cd]\nZr (1d) [N][Zr](F)(F)([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCdNOF\n_chemical_formula_sum 'Zr1 Cd1 N1 O1 F1'\n_cell_volume 78.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.47 0.5 0.5 1.0\n Cd Cd0 1 0.11 0.0 0.0 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "CdFNOZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZr\n0.47 0.50 0.50\nCd\n0.11 0.00 0.00\nN\n0.36 0.50 0.00\nO\n0.93 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.47600000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15051", "zmatrix": "Zr\nCu 1 3.0\nN 2 2.1 1 45\nN 2 2.1 1 45 3 169\nO 1 2.0 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N][Cu]([N])([N])[N]\nZr (1b) [N][Zr]([O])([O])([N])([N])[N]\nO (1b) [Zr]O[Zr]\nN (2c) [O][Zr][N]([Zr][O])([Cu])[Cu]", "cif_p1": "data_ZrCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCuN2O\n_chemical_formula_sum 'Zr1 Cu1 N2 O1'\n_cell_volume 75.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.42 0.5 0.5 1.0\n Cu Cu0 1 0.31 0.0 0.0 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n", "composition": "CuN2OZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.42 0.50 0.50\nCu\n0.31 0.00 0.00\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nO\n0.89 0.50 0.50", "composition_energy": 0.272, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15057", "zmatrix": "Sb\nAs 1 3.7\nO 2 2.1 1 53\nO 2 1.8 3 93 1 135\nF 2 2.1 4 94 1 45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[As].[As].[Sb].[Sb]\nO (1c) [As]O[As]\nAs (1d) [O][As]([O])[O].[O].[F].[F]\nO (1d) [O][As].[As]", "cif_p1": "data_SbAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbAsO2F\n_chemical_formula_sum 'Sb1 As1 O2 F1'\n_cell_volume 77.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.01 0.0 0.0 1.0\n As As1 1 0.53 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFO2Sb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSb\n0.01 0.00 0.00\nAs\n0.53 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9280000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15060", "zmatrix": "Na\nHf 1 3.7\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Na]\nN (1b) [Hf][N][Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_NaHfNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaHfNO2\n_chemical_formula_sum 'Na1 Hf1 N1 O2'\n_cell_volume 74.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNNaO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.00 0.00 0.00\nHf\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.291, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15067", "zmatrix": "Te\nIr 1 3.3\nS 1 3.8 2 77\nO 1 2.3 2 45 3 -112\nO 3 2.3 1 40 4 -94", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O][Ir]([S])([S])[O]\nS (1b) [O][Te]S([Te][O])([Ir])[Ir]\nO (1c) [O][Te]O[Te][O].[Ir].[Ir]\nTe (1d) [O][Te][O].[O].[O].[S].[S]\nO (1d) [O][Te][S].[S].[Te]", "cif_p1": "data_TeIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TeIrSO2\n_chemical_formula_sum 'Te1 Ir1 S1 O2'\n_cell_volume 90.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.74 0.5 0.5 1.0\n Ir Ir0 1 0.89 0.0 0.0 1.0\n S S2 1 0.05 0.0 0.5 1.0\n O O3 1 0.8 0.5 0.0 1.0\n O O4 1 0.17 0.5 0.5 1.0\n", "composition": "IrO2STe", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nTe\n0.74 0.50 0.50\nIr\n0.89 0.00 0.00\nS\n0.05 0.00 0.50\nO\n0.80 0.50 0.00\nO\n0.17 0.50 0.50", "composition_energy": 0.8650000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15068", "zmatrix": "La\nPb 1 4.1\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[La].[La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [O][La](F)(F)([O])([O])[O]", "cif_p1": "data_LaPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPbO2F\n_chemical_formula_sum 'La1 Pb1 O2 F1'\n_cell_volume 105.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaO2Pb", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8500000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15069", "zmatrix": "Sc\nFe 1 3.1\nN 2 1.9 1 45\nN 2 1.9 1 45 3 155\nN 2 1.7 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([N])([N])([N])([N])[N].[N].[N]\nN (1b) [Fe][N][Fe]\nFe (1b) [N][Fe]([N])([N])([N])([N])[N]\nN (2c) [Fe]1[N@@]2[Sc]3[N@]41[Sc]2[N@]3[Fe]4", "cif_p1": "data_ScFeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScFeN3\n_chemical_formula_sum 'Sc1 Fe1 N3'\n_cell_volume 52.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.12 0.0 0.0 1.0\n Fe Fe1 1 0.54 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "FeN3Sc", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSc\n0.12 0.00 0.00\nFe\n0.54 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.23900000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15080", "zmatrix": "Si\nAg 1 3.1\nS 1 2.5 2 59\nO 1 2.2 2 45 3 134\nO 3 2.2 2 50 4 -84", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O][Si]([S])([S])[O]\nS (1b) [O][Ag]S([Ag][O])([Si])[Si]\nO (1c) [Si]O[Si].[O][Ag].[O][Ag]\nO (1d) [Ag]O[Ag]([S])([S])([O])[O]\nAg (1d) [O][Ag]([S])([S])([O])([O])[O]", "cif_p1": "data_SiAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiAgSO2\n_chemical_formula_sum 'Si1 Ag1 S1 O2'\n_cell_volume 80.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.41 0.0 0.0 1.0\n Ag Ag1 1 0.53 0.5 0.5 1.0\n S S2 1 0.11 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AgO2SSi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSi\n0.41 0.00 0.00\nAg\n0.53 0.50 0.50\nS\n0.11 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.5653786407766992, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15083", "zmatrix": "Li\nSc 1 3.1\nN 1 1.8 2 54\nO 1 1.8 3 90 2 -45\nO 1 1.8 3 89 2 45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N][Sc]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Li][N][Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[O].[O]", "cif_p1": "data_LiScNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScNO2\n_chemical_formula_sum 'Li1 Sc1 N1 O2'\n_cell_volume 46.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.5 0.5 0.5 1.0\n Sc Sc0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiNO2Sc", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nLi\n0.50 0.50 0.50\nSc\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.23299999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15090", "zmatrix": "Hf\nAg 1 3.2\nN 2 2.1 1 44\nN 2 2.1 1 44 3 165\nO 2 2.0 3 104 4 -104", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [N][Hf]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Ag]O[Ag]([N])([N])([N])[N]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [O][Ag][N]([Ag][O])([Hf])[Hf]", "cif_p1": "data_HfAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAgN2O\n_chemical_formula_sum 'Hf1 Ag1 N2 O1'\n_cell_volume 67.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.16 0.0 0.0 1.0\n Ag Ag1 1 0.51 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AgHfN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.16 0.00 0.00\nAg\n0.51 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.306, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15092", "zmatrix": "Tl\nAg 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 120\nN 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Tl]\nAg (1b) [N][Ag]([N])([N])([N])([N])[N]\nN (3c) [Ag][N][Ag]", "cif_p1": "data_TlAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAgN3\n_chemical_formula_sum 'Tl1 Ag1 N3'\n_cell_volume 77.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AgN3Tl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.923, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15093", "zmatrix": "Nb\nAg 1 3.3\nO 1 2.1 2 44\nO 1 2.1 2 44 3 162\nO 2 2.2 3 65 4 67", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [O][Nb]([O])([O])[O]\nO (1b) [Ag]O[Ag]([O])([O])([O])[O]\nAg (1b) [O][Ag]([O])([O])([O])([O])[O]\nO (2c) [Nb]O[Nb].[O][Ag].[O][Ag]", "cif_p1": "data_NbAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAgO3\n_chemical_formula_sum 'Nb1 Ag1 O3'\n_cell_volume 72.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.23 0.0 0.0 1.0\n Ag Ag1 1 0.57 0.5 0.5 1.0\n O O2 1 0.34 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "AgNbO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.23 0.00 0.00\nAg\n0.57 0.50 0.50\nO\n0.34 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.275, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15097", "zmatrix": "Cr\nCu 1 3.3\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nF 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmmm\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1d) F[Cu].[Cu]\nN (1f) [Cu][N][Cu]\nO (1g) [Cu]O[Cu]\nCu (1h) [N][Cu](F)(F)([O])([O])[N]", "cif_p1": "data_CrCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCuNOF\n_chemical_formula_sum 'Cr1 Cu1 N1 O1 F1'\n_cell_volume 57.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrCuFNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.199, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15103", "zmatrix": "La\nPb 1 3.6\nO 2 2.3 1 44\nO 2 2.3 1 44 3 162\nO 2 2.3 4 75 3 -75", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])[O].[O].[O].[O].[O]\nPb (1b) [O][Pb]([O])([O])[O].[O].[O]\nO (1b) [Pb]O[Pb]([O])([O])[O].[O]\nO (2c) [O][Pb]O[Pb][O].[La][La]", "cif_p1": "data_LaPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPbO3\n_chemical_formula_sum 'La1 Pb1 O3'\n_cell_volume 90.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.16 0.0 0.0 1.0\n Pb Pb1 1 0.56 0.5 0.5 1.0\n O O2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "LaO3Pb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.16 0.00 0.00\nPb\n0.56 0.50 0.50\nO\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.8600000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15110", "zmatrix": "Hf\nCu 1 3.0\nO 1 2.1 2 45\nO 1 2.1 2 45 3 -177\nO 1 2.0 3 97 4 97", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [O][Cu]([O])([O])[O]\nO (1b) [Hf]O[Hf]\nHf (1b) [O][Hf]([O])([O])([O])([O])[O]\nO (2c) [O][Hf]O[Hf][O].[Cu].[Cu]", "cif_p1": "data_HfCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCuO3\n_chemical_formula_sum 'Hf1 Cu1 O3'\n_cell_volume 71.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.63 0.5 0.5 1.0\n Cu Cu0 1 0.77 0.0 0.0 1.0\n O O2 1 0.69 0.0 0.5 1.0\n O O3 1 0.69 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "CuHfO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.63 0.50 0.50\nCu\n0.77 0.00 0.00\nO\n0.69 0.00 0.50\nO\n0.69 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.257, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15114", "zmatrix": "K\nPt 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Pt].[Pt]\nO (1c) [Pt]O[Pt]\nPt (1d) [O][Pt](F)(F)([O])([O])[O]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_KPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KPtO2F\n_chemical_formula_sum 'K1 Pt1 O2 F1'\n_cell_volume 75.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2Pt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.00 0.00 0.00\nPt\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.285, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15120", "zmatrix": "Cs\nMg 1 3.7\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Mg]O[Mg]\nMg (1b) [O][Mg][O].[O].[O].[O].[O]\nO (2c) [Mg]O[Mg]", "cif_p1": "data_CsMgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMgO3\n_chemical_formula_sum 'Cs1 Mg1 O3'\n_cell_volume 76.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsMgO3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.336, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15124", "zmatrix": "Al\nAs 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Al]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_AlAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAsN3\n_chemical_formula_sum 'Al1 As1 N3'\n_cell_volume 53.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlAsN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.021, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15131", "zmatrix": "Sr\nRh 1 3.5\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]\nO (2c) [Rh]O[Rh]", "cif_p1": "data_SrRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrRhO3\n_chemical_formula_sum 'Sr1 Rh1 O3'\n_cell_volume 65.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RhSr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.46799999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15137", "zmatrix": "Cd\nCd 1 3.3\nS 2 3.2 1 75\nO 2 2.2 1 46 3 -111\nO 2 2.2 3 44 4 93", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O][Cd]([S])([S])[O]\nS (1b) [Cd]S[Cd].[O].[O]\nO (1c) [O][Cd@]12O[Cd@]([Cd]1)([Cd]2)[O]\nO (1d) [Cd]O[Cd]([O])[O].[S].[S]\nCd (1d) [O][Cd]([O])([O])[O]", "cif_p1": "data_Cd2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cd2SO2\n_chemical_formula_sum 'Cd2 S1 O2'\n_cell_volume 89.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.87 0.0 0.0 1.0\n Cd Cd1 1 0.66 0.5 0.5 1.0\n S S2 1 0.14 0.0 0.5 1.0\n O O3 1 0.7 0.5 0.0 1.0\n O O4 1 0.17 0.5 0.5 1.0\n", "composition": "Cd2O2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCd\n0.87 0.00 0.00\nCd\n0.66 0.50 0.50\nS\n0.14 0.00 0.50\nO\n0.70 0.50 0.00\nO\n0.17 0.50 0.50", "composition_energy": 0.8500000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15140", "zmatrix": "Co\nRu 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Ru].[Ru]\nN (1c) [Ru][N][Ru]\nRu (1d) [N][Ru](F)(F)([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_CoRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoRuNOF\n_chemical_formula_sum 'Co1 Ru1 N1 O1 F1'\n_cell_volume 64.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFNORu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCo\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.249, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15146", "zmatrix": "La\nOs 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[La].[La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [O][La](F)(F)([O])([O])[O]", "cif_p1": "data_LaOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaOsO2F\n_chemical_formula_sum 'La1 Os1 O2 F1'\n_cell_volume 100.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaO2Os", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22399999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15147", "zmatrix": "Bi\nMo 1 3.3\nS 2 2.4 1 63\nO 2 2.2 1 48 3 -119\nO 2 2.5 3 67 4 93", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O][Bi][O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Mo@]12S[Mo@]([Bi]1)([Bi]2)[O].[Bi].[Bi]\nO (1c) [O][Mo@]12O[Mo@]([Bi]1)([Bi]2)[O]\nO (1d) [Mo]O[Mo]([S])[S]\nMo (1d) [O][Mo]([S])([S])([O])([O])[O]", "cif_p1": "data_BiMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiMoSO2\n_chemical_formula_sum 'Bi1 Mo1 S1 O2'\n_cell_volume 83.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.89 0.0 0.0 1.0\n Mo Mo1 1 0.6 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "BiMoO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBi\n0.89 0.00 0.00\nMo\n0.60 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.9680000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15151", "zmatrix": "Ni\nW 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nN 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ni]\nW (1b) [N][W]([N])([N])([N])([N])[N]\nN (1b) [W][N][W]\nN (2c) [W][N][W]", "cif_p1": "data_NiWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiWN3\n_chemical_formula_sum 'Ni1 W1 N3'\n_cell_volume 63.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n W W1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NiW", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNi\n0.00 0.00 0.00\nW\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.28900000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15159", "zmatrix": "Rb\nAl 1 3.8\nO 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nO 1 2.2 2 55 4 120", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Al]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O]\nO (1b) [Rb]O[Rb]\nO (2c) [Rb]O[Rb]", "cif_p1": "data_RbAlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAlO3\n_chemical_formula_sum 'Rb1 Al1 O3'\n_cell_volume 81.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlO3Rb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRb\n0.50 0.50 0.50\nAl\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7250000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15164", "zmatrix": "Ti\nB 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 -119\nN 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nTi (1b) [N][Ti]([N])([N])([N])([N])[N]\nN (1b) [Ti][N][Ti]\nN (2c) [Ti][N][Ti]", "cif_p1": "data_TiBN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiBN3\n_chemical_formula_sum 'Ti1 B1 N3'\n_cell_volume 61.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.5 0.5 0.5 1.0\n B B0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BN3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.50 0.50 0.50\nB\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.404, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15165", "zmatrix": "Rb\nLi 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 121\nN 2 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nLi (1b) [Li][N].[N].[N].[N].[N].[N]\nN (1b) [Li][N][Li]\nN (2c) [Li][N][Li]", "cif_p1": "data_RbLiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbLiN3\n_chemical_formula_sum 'Rb1 Li1 N3'\n_cell_volume 83.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN3Rb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.00 0.00 0.00\nLi\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.272, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15166", "zmatrix": "Li\nMo 1 2.5\nN 1 2.0 2 53\nN 1 2.0 2 53 3 102\nN 1 1.8 3 62 4 -65", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [Li][N][Mo](N([Li])[Li])([N][Li])[N]\nLi (1b) [Li][N].[N].[N].[N].[N].[N]\nN (1b) [Li][N][Li].[N].[N].[N].[N]\nN (2c) [Mo][N][Mo].[Li][N].[Li][N]", "cif_p1": "data_LiMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMoN3\n_chemical_formula_sum 'Li1 Mo1 N3'\n_cell_volume 46.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.27 0.5 0.5 1.0\n Mo Mo0 1 0.23 0.0 0.0 1.0\n N N2 1 0.54 0.0 0.5 1.0\n N N3 1 0.54 0.5 0.0 1.0\n N N4 1 0.77 0.5 0.5 1.0\n", "composition": "LiMoN3", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nLi\n0.27 0.50 0.50\nMo\n0.23 0.00 0.00\nN\n0.54 0.00 0.50\nN\n0.54 0.50 0.00\nN\n0.77 0.50 0.50", "composition_energy": 0.28800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15174", "zmatrix": "La\nB 1 3.4\nN 2 1.9 1 50\nN 2 1.9 1 50 3 132\nN 2 1.5 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([N])([N])([N])([N])([N])([N])([N])([N])([N])([N])[N]\nN (1b) [B][N]\nB (1b) [N][B]([N])([N])[N].[N]\nN (2c) [B][N]([La])([La])[B]", "cif_p1": "data_LaBN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBN3\n_chemical_formula_sum 'La1 B1 N3'\n_cell_volume 52.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n B B1 1 0.57 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n N N3 1 0.49 0.5 0.0 1.0\n N N4 1 0.96 0.5 0.5 1.0\n", "composition": "BLaN3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLa\n0.00 0.00 0.00\nB\n0.57 0.50 0.50\nN\n0.49 0.00 0.50\nN\n0.49 0.50 0.00\nN\n0.96 0.50 0.50", "composition_energy": 0.404, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15176", "zmatrix": "Cd\nRh 1 3.2\nS 2 2.4 1 60\nO 2 2.2 1 44 3 137\nO 3 2.2 1 50 4 -79", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O][Rh]([S])([S])[O]\nS (1b) [O][Cd]S([Cd][O])([Rh])[Rh]\nO (1c) [Rh]O[Rh].[O][Cd].[O][Cd]\nO (1d) [Cd]O[Cd]([S])([S])([O])[O]\nCd (1d) [O][Cd]([O])([O])[O]", "cif_p1": "data_CdRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdRhSO2\n_chemical_formula_sum 'Cd1 Rh1 S1 O2'\n_cell_volume 82.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.74 0.5 0.5 1.0\n Rh Rh0 1 0.5 0.0 0.0 1.0\n S S2 1 0.29 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.22 0.5 0.5 1.0\n", "composition": "CdO2RhS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCd\n0.74 0.50 0.50\nRh\n0.50 0.00 0.00\nS\n0.29 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.22 0.50 0.50", "composition_energy": 0.675, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15177", "zmatrix": "Li\nTi 1 3.4\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 3 90 1 44", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ti].[Ti]\nN (1c) [Ti][N][Ti]\nTi (1d) [N][Ti](F)(F)([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_LiTiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTiNOF\n_chemical_formula_sum 'Li1 Ti1 N1 O1 F1'\n_cell_volume 61.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNOTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLi\n0.00 0.00 0.00\nTi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22100000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15180", "zmatrix": "Tl\nIr 1 3.6\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nIr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ir]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_TlIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlIrN3\n_chemical_formula_sum 'Tl1 Ir1 N3'\n_cell_volume 73.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "IrN3Tl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.50 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.96, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15182", "zmatrix": "Nb\nAu 1 3.1\nN 2 3.0 1 82\nN 3 2.9 2 62 1 -85\nN 2 2.0 3 42 4 53", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N]\nN (1b) [Au][N][Au].[N].[N].[N].[N]\nAu (1b) [N][Au][N].[N].[N].[N].[N]\nN (2c) [N][Au]1[Nb]2[N][Nb]1[Au]2[N]", "cif_p1": "data_NbAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAuN3\n_chemical_formula_sum 'Nb1 Au1 N3'\n_cell_volume 67.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.97 0.0 0.0 1.0\n Au Au1 1 0.67 0.5 0.5 1.0\n N N2 1 0.11 0.0 0.5 1.0\n N N3 1 0.11 0.5 0.0 1.0\n N N4 1 0.19 0.5 0.5 1.0\n", "composition": "AuN3Nb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.97 0.00 0.00\nAu\n0.67 0.50 0.50\nN\n0.11 0.00 0.50\nN\n0.11 0.50 0.00\nN\n0.19 0.50 0.50", "composition_energy": 0.30500000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15185", "zmatrix": "Re\nNi 1 3.1\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nN 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N][Re]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nNi (1b) [N][Ni]([N])([N])([N])([N])[N]\nN (3c) [Ni][N][Ni]", "cif_p1": "data_ReNiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.62\n_cell_length_b 3.62\n_cell_length_c 3.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReNiN3\n_chemical_formula_sum 'Re1 Ni1 N3'\n_cell_volume 47.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NiRe", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nRe\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.28800000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15190", "zmatrix": "Cs\nV 1 3.6\nO 2 2.1 1 52\nO 2 2.1 1 52 3 126\nO 2 1.8 3 95 4 -95", "atoms_params": {}, "local_env": "P4mm\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nV (1b) [O][V]([O])([O])([O])([O])[O]\nO (1b) [V]O[V]\nO (2c) [V]O[V]([Cs])[Cs]", "cif_p1": "data_CsVO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsVO3\n_chemical_formula_sum 'Cs1 V1 O3'\n_cell_volume 68.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n V V1 1 0.54 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "CsO3V", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCs\n0.01 0.00 0.00\nV\n0.54 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.241, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15200", "zmatrix": "Hf\nSi 1 3.1\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nN 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N][Hf]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nSi (1b) [N][Si]([N])([N])([N])([N])[N]\nN (3c) [Si][N][Si]", "cif_p1": "data_HfSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSiN3\n_chemical_formula_sum 'Hf1 Si1 N3'\n_cell_volume 47.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN3Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nHf\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.41437864077669906, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15215", "zmatrix": "Sc\nAl 1 3.2\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nF 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "Pmmm\nSc (1a) [N][Sc](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1d) F[Al].[Al]\nN (1f) [Al][N][Al]\nO (1g) [Al]O[Al]\nAl (1h) [N][Al](F)(F)([O])([O])[N]", "cif_p1": "data_ScAlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScAlNOF\n_chemical_formula_sum 'Sc1 Al1 N1 O1 F1'\n_cell_volume 52.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFNOSc", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSc\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7030000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15221", "zmatrix": "Li\nHg 1 3.9\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_LiHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHgNOF\n_chemical_formula_sum 'Li1 Hg1 N1 O1 F1'\n_cell_volume 87.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgLiNO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLi\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5890000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15230", "zmatrix": "V\nCo 1 2.7\nN 2 1.9 1 46\nN 2 1.9 1 46 3 164\nO 1 1.7 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N][Co]([N])([N])[N]\nV (1b) [N][V]([O])([O])([N])([N])[N]\nO (1b) [V]O[V]\nN (2c) [O][V][N]([V][O])([Co])[Co]", "cif_p1": "data_VCoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCoN2O\n_chemical_formula_sum 'V1 Co1 N2 O1'\n_cell_volume 56.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.49 0.5 0.5 1.0\n Co Co0 1 0.39 0.0 0.0 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "CoN2OV", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nV\n0.49 0.50 0.50\nCo\n0.39 0.00 0.00\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.228, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15234", "zmatrix": "B\nPd 1 2.9\nN 1 1.8 2 45\nN 1 1.8 2 45 3 153\nO 1 1.4 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [B][O]\nB (1b) [N][B]([O])([N])[N].[N]\nN (2c) [B][N]([Pd])([Pd])[B].[O].[O]", "cif_p1": "data_BPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BPdN2O\n_chemical_formula_sum 'B1 Pd1 N2 O1'\n_cell_volume 44.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.53 0.5 0.5 1.0\n Pd Pd0 1 0.11 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "BN2OPd", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nB\n0.53 0.50 0.50\nPd\n0.11 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.426, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15235", "zmatrix": "As\nPd 1 3.1\nO 2 2.0 1 45\nO 2 2.0 1 45 3 156\nO 2 2.0 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [O][As]([O])[O].[O].[O].[O].[O].[O]\nPd (1b) [O][Pd]([O])([O])([O])([O])[O]\nO (1b) [Pd]O[Pd]([O])([O])([O])[O]\nO (2c) [O][Pd]O[Pd][O].[As].[As]", "cif_p1": "data_AsPdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPdO3\n_chemical_formula_sum 'As1 Pd1 O3'\n_cell_volume 64.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.16 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AsO3Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAs\n0.16 0.00 0.00\nPd\n0.50 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.5369999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15253", "zmatrix": "Hf\nFe 1 3.2\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nO 2 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nHf (1a) [N][Hf]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nO (1c) [Fe]O[Fe]\nFe (1d) [N][Fe]([O])([O])([N])([N])[N]\nN (2e) [Fe][N][Fe]", "cif_p1": "data_HfFeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfFeN2O\n_chemical_formula_sum 'Hf1 Fe1 N2 O1'\n_cell_volume 50.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeHfN2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nHf\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28300000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15259", "zmatrix": "Ba\nIr 1 3.6\nS 2 2.3 1 61\nO 2 2.2 1 58 3 -108\nO 2 2.5 3 78 4 82", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [S][Ba][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ir][S@]1([Ba])[Ba]O[Ir]1\nO (1c) [O][Ir@]12O[Ir@]([Ba]1)([Ba]2)[O]\nO (1d) [Ir]O[Ir]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_BaIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaIrSO2\n_chemical_formula_sum 'Ba1 Ir1 S1 O2'\n_cell_volume 87.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.99 0.0 0.0 1.0\n Ir Ir1 1 0.57 0.5 0.5 1.0\n S S2 1 0.46 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BaIrO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.99 0.00 0.00\nIr\n0.57 0.50 0.50\nS\n0.46 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8310000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15260", "zmatrix": "Mn\nSi 1 2.8\nN 2 1.8 1 47\nN 2 1.8 1 47 3 -150\nO 2 1.7 3 97 4 97", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N][Mn]([N])([N])[N].[O].[O].[O].[O]\nSi (1b) [N][Si]([O])([O])([N])([N])[N]\nO (1b) [Si]O[Si]\nN (2c) [O][Si][N]([Si][O])([Mn])[Mn]", "cif_p1": "data_MnSiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnSiN2O\n_chemical_formula_sum 'Mn1 Si1 N2 O1'\n_cell_volume 46.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.84 0.0 0.0 1.0\n Si Si1 1 0.52 0.5 0.5 1.0\n N N2 1 0.58 0.0 0.5 1.0\n N N3 1 0.58 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "MnN2OSi", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nMn\n0.84 0.00 0.00\nSi\n0.52 0.50 0.50\nN\n0.58 0.00 0.50\nN\n0.58 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.34637864077669905, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15267", "zmatrix": "Be\nAg 1 3.1\nS 1 2.2 2 58\nO 2 2.2 1 44 3 -143\nO 2 2.2 3 52 4 81", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [S][Be][S].[O].[O]\nS (1b) [O][Ag]S([Ag][O])([Be])[Be]\nO (1c) [O][Ag]O[Ag][O].[Be].[Be]\nO (1d) [Ag]O[Ag]([S])([S])([O])[O]\nAg (1d) [O][Ag]([S])([S])([O])([O])[O]", "cif_p1": "data_BeAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAgSO2\n_chemical_formula_sum 'Be1 Ag1 S1 O2'\n_cell_volume 75.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.35 0.0 0.0 1.0\n Ag Ag1 1 0.57 0.5 0.5 1.0\n S S2 1 0.17 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "AgBeO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBe\n0.35 0.00 0.00\nAg\n0.57 0.50 0.50\nS\n0.17 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.515, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15272", "zmatrix": "Ga\nAs 1 3.0\nN 2 2.0 1 44\nN 2 2.0 1 44 3 170\nO 2 1.8 3 103 4 -103", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [O][As][N]([As][O])([Ga])[Ga]", "cif_p1": "data_GaAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAsN2O\n_chemical_formula_sum 'Ga1 As1 N2 O1'\n_cell_volume 58.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.22 0.0 0.0 1.0\n As As1 1 0.52 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AsGaN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.22 0.00 0.00\nAs\n0.52 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.9219999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15275", "zmatrix": "Ni\nIr 1 3.3\nS 1 2.1 2 44\nO 1 2.1 2 43 3 166\nO 1 1.9 3 104 4 -106", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O][Ir]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Ni]S([Ni][O])([Ir])[Ir]\nO (1c) [O][Ni]O[Ni][O].[Ir].[Ir]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni]([S])([S])([O])([O])[O]", "cif_p1": "data_NiIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiIrSO2\n_chemical_formula_sum 'Ni1 Ir1 S1 O2'\n_cell_volume 69.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.54 0.5 0.5 1.0\n Ir Ir0 1 0.17 0.0 0.0 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "IrNiO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNi\n0.54 0.50 0.50\nIr\n0.17 0.00 0.00\nS\n0.42 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.482, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15277", "zmatrix": "Hf\nTi 1 3.1\nS 2 2.3 1 56\nO 2 2.1 1 46 3 -132\nO 2 2.5 3 66 4 91", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])[O]\nS (1b) [O][Ti@]12[Hf]3[S@@]42[Hf]1[Ti@@]34[O]\nO (1c) [O][Ti@]12O[Ti@]([Hf]1)([Hf]2)[O]\nTi (1d) [O][Ti]([S])([S])([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_HfTiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTiSO2\n_chemical_formula_sum 'Hf1 Ti1 S1 O2'\n_cell_volume 77.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.76 0.0 0.0 1.0\n Ti Ti1 1 0.61 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "HfO2STi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.76 0.00 0.00\nTi\n0.61 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.483, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15286", "zmatrix": "Ca\nTi 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nTi (1b) [N][Ti]([O])([O])([N])([N])[N]\nO (1b) [Ti]O[Ti]\nN (2c) [Ti][N][Ti]", "cif_p1": "data_CaTiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaTiN2O\n_chemical_formula_sum 'Ca1 Ti1 N2 O1'\n_cell_volume 61.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Ti Ti1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN2OTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.00 0.00 0.00\nTi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.453, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15290", "zmatrix": "Fe\nSi 1 3.4\nS 1 2.2 2 43\nO 1 2.2 2 43 3 166\nO 1 2.4 4 73 3 -74", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [S][Si][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Fe]S([Fe][O])([Si])[Si]\nO (1c) [O][Fe]O[Fe][O].[Si].[Si]\nO (1d) [Fe]O[Fe]\nFe (1d) [O][Fe]([S])([S])([O])([O])[O]", "cif_p1": "data_FeSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSiSO2\n_chemical_formula_sum 'Fe1 Si1 S1 O2'\n_cell_volume 71.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.6 0.5 0.5 1.0\n Si Si0 1 0.19 0.0 0.0 1.0\n S S2 1 0.45 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "FeO2SSi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nFe\n0.60 0.50 0.50\nSi\n0.19 0.00 0.00\nS\n0.45 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.5423786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15302", "zmatrix": "Re\nRh 1 3.4\nS 2 2.2 1 44\nO 2 2.2 1 42 3 169\nO 2 2.3 4 72 3 -77", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O][Re]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Rh]S([Rh][O])([Re])[Re]\nO (1c) [O][Rh]O[Rh][O].[Re].[Re]\nRh (1d) [O][Rh]([S])([S])([O])([O])[O]\nO (1d) [Rh]O[Rh]([S])([S])([O])[O]", "cif_p1": "data_ReRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReRhSO2\n_chemical_formula_sum 'Re1 Rh1 S1 O2'\n_cell_volume 78.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.19 0.0 0.0 1.0\n Rh Rh1 1 0.53 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2ReRhS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRe\n0.19 0.00 0.00\nRh\n0.53 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.513, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15303", "zmatrix": "Ti\nCo 1 3.4\nN 1 1.9 2 55\nN 1 1.9 3 90 2 46\nN 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Co]\nTi (1b) [N][Ti]([N])([N])([N])([N])[N]\nN (1b) [Ti][N][Ti]\nN (2c) [Ti][N][Ti]", "cif_p1": "data_TiCoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCoN3\n_chemical_formula_sum 'Ti1 Co1 N3'\n_cell_volume 59.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.51 0.5 0.5 1.0\n Co Co0 1 1.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CoN3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.51 0.50 0.50\nCo\n1.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.23800000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15308", "zmatrix": "K\nSi 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[K].[K]\nO (1c) [K]O[K]\nO (1d) [K]O[K]\nK (1d) [O][K].[O].[O].[O].[F].[F]", "cif_p1": "data_KSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.59\n_cell_length_b 4.59\n_cell_length_c 4.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KSiO2F\n_chemical_formula_sum 'K1 Si1 O2 F1'\n_cell_volume 96.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FKO2Si", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.34037864077669905, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15309", "zmatrix": "Sr\nMo 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [N][Sr][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Mo][N][Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo]([O])([O])([O])([O])[N]", "cif_p1": "data_SrMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMoNO2\n_chemical_formula_sum 'Sr1 Mo1 N1 O2'\n_cell_volume 66.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoNO2Sr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.48, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15316", "zmatrix": "Zr\nNi 1 3.1\nN 2 2.1 1 45\nO 1 1.9 3 102 2 93\nF 1 2.1 2 44 3 174", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N][Ni](F)(F)[N]\nF (1b) [O][Zr]([Ni])[Ni].[O][Zr]F\nN (1c) [O][Zr][N]([Zr][O])([Ni])[Ni]\nZr (1d) [N][Zr](F)(F)([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrNiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNiNOF\n_chemical_formula_sum 'Zr1 Ni1 N1 O1 F1'\n_cell_volume 76.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.49 0.5 0.5 1.0\n Ni Ni0 1 0.36 0.0 0.0 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.43 0.0 0.5 1.0\n", "composition": "FNNiOZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZr\n0.49 0.50 0.50\nNi\n0.36 0.00 0.00\nN\n0.39 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.43 0.00 0.50", "composition_energy": 0.263, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15319", "zmatrix": "Rb\nHf 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 91 1 135\nF 2 2.1 1 54 4 -61", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) F[Rb].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Hf].[Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [O][Hf](F)(F)([O])([O])[O]", "cif_p1": "data_RbHfO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbHfO2F\n_chemical_formula_sum 'Rb1 Hf1 O2 F1'\n_cell_volume 77.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfO2Rb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRb\n0.00 0.00 0.00\nHf\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.282, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15339", "zmatrix": "Na\nAg 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Na].[Na]\nO (1c) [Na]O[Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[O].[O].[O].[F].[F]", "cif_p1": "data_NaAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAgO2F\n_chemical_formula_sum 'Na1 Ag1 O2 F1'\n_cell_volume 83.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFNaO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNa\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.236, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15341", "zmatrix": "Ba\nIr 1 3.5\nN 2 2.0 1 53\nN 2 2.0 1 53 3 125\nN 2 2.1 4 87 3 -87", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Ir][N][Ir]\nIr (1b) [N][Ir]([N])([N])([N])([N])[N]\nN (2c) [Ba][N]([Ir])([Ir])[Ba]", "cif_p1": "data_BaIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaIrN3\n_chemical_formula_sum 'Ba1 Ir1 N3'\n_cell_volume 66.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.01 0.0 0.0 1.0\n Ir Ir1 1 0.52 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaIrN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.01 0.00 0.00\nIr\n0.52 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6439999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15345", "zmatrix": "K\nRe 1 3.6\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Re]\nK (1b) [N][K].[N].[N].[N].[N].[N]\nN (3c) [K][N][K]", "cif_p1": "data_KReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KReN3\n_chemical_formula_sum 'K1 Re1 N3'\n_cell_volume 69.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "KN3Re", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30800000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15351", "zmatrix": "Ti\nAl 1 3.2\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nF 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) F[Al].[Al]\nN (1c) [Al][N][Al]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al](F)(F)([O])([O])[N]", "cif_p1": "data_TiAlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAlNOF\n_chemical_formula_sum 'Ti1 Al1 N1 O1 F1'\n_cell_volume 52.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFNOTi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nTi\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7010000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15353", "zmatrix": "Mg\nTi 1 3.3\nO 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Mg].[Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[O].[O].[F].[F]", "cif_p1": "data_MgTiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgTiO2F\n_chemical_formula_sum 'Mg1 Ti1 O2 F1'\n_cell_volume 57.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Ti Ti0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgO2Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nTi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.298, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15359", "zmatrix": "Cr\nGe 1 3.1\nN 1 2.0 2 44\nO 1 2.0 2 45 3 -159\nO 1 2.1 3 77 4 -78", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N][Ge]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Cr][N]([Cr][O])([Ge])[Ge]\nO (1c) [O][Cr]O[Cr][O].[Ge].[Ge]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr]([O])([O])([O])([O])[N]", "cif_p1": "data_CrGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrGeNO2\n_chemical_formula_sum 'Cr1 Ge1 N1 O2'\n_cell_volume 57.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.43 0.5 0.5 1.0\n Ge Ge0 1 0.79 0.0 0.0 1.0\n N N2 1 0.55 0.0 0.5 1.0\n O O3 1 0.54 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CrGeNO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.43 0.50 0.50\nGe\n0.79 0.00 0.00\nN\n0.55 0.00 0.50\nO\n0.54 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.583, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15368", "zmatrix": "Mg\nIn 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 3 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[In]\nN (1b) [Mg][N][Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[N].[N].[O].[O]", "cif_p1": "data_MgInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgInNO2\n_chemical_formula_sum 'Mg1 In1 N1 O2'\n_cell_volume 60.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.5 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InMgNO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.50 0.50 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.899, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15379", "zmatrix": "Sc\nTa 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ta]\nF (1b) F[Sc].[Sc]\nN (1c) [Sc][N][Sc]\nSc (1d) [N][Sc](F)(F)([O])([O])[N]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScTaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTaNOF\n_chemical_formula_sum 'Sc1 Ta1 N1 O1 F1'\n_cell_volume 67.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Ta Ta0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOScTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nTa\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.279, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15380", "zmatrix": "B\nSb 1 3.3\nO 1 2.0 2 44\nO 1 1.4 3 107 2 124\nF 1 2.0 2 47 4 -72", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O][Sb][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [B].[B].[F].[Sb].[Sb]\nO (1c) [Sb]O[Sb].[B].[B].[O].[O]\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_BSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BSbO2F\n_chemical_formula_sum 'B1 Sb1 O2 F1'\n_cell_volume 56.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.58 0.5 0.5 1.0\n Sb Sb0 1 0.08 0.0 0.0 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "BFO2Sb", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nB\n0.58 0.50 0.50\nSb\n0.08 0.00 0.00\nO\n0.43 0.50 0.00\nO\n0.93 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.7990000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15382", "zmatrix": "K\nTl 1 3.7\nS 2 2.6 1 68\nO 2 2.4 1 47 3 -117\nO 2 2.4 3 64 4 96", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Tl](S([Tl]([K])[O])([K])[K])[K]\nO (1c) [O][Tl]O[Tl]([K])[O].[K]\nO (1d) [O][Tl](O[Tl]([S])[S])[O]\nTl (1d) [O][Tl]([O])[O].[O].[S].[S]", "cif_p1": "data_KTlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 4.7\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KTlSO2\n_chemical_formula_sum 'K1 Tl1 S1 O2'\n_cell_volume 103.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.92 0.0 0.0 1.0\n Tl Tl1 1 0.57 0.5 0.5 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "KO2STl", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nK\n0.92 0.00 0.00\nTl\n0.57 0.50 0.50\nS\n0.33 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 1.1090000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15386", "zmatrix": "Sn\nPd 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pd]\nSn (1b) [N][Sn]([O])([N])[N].[N].[O]\nO (1b) [Sn]O[Sn]\nN (2c) [Sn][N][Sn]", "cif_p1": "data_SnPdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPdN2O\n_chemical_formula_sum 'Sn1 Pd1 N2 O1'\n_cell_volume 71.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OPdSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSn\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.813, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15387", "zmatrix": "Hf\nW 1 3.1\nO 2 2.1 1 47\nO 2 2.2 3 93 1 -113\nF 4 2.2 2 67 1 45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf](F)(F)[O].[F].[F]\nF (1b) [O][W]1[Hf][W]([Hf]1)([O])F.[Hf].[Hf]\nO (1c) [O][W@]12O[W@]([Hf]1)([Hf]2)[O]\nW (1d) [O][W](F)(F)([O])([O])[O]\nO (1d) [W]O[W](F)F", "cif_p1": "data_HfWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfWO2F\n_chemical_formula_sum 'Hf1 W1 O2 F1'\n_cell_volume 69.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.86 0.0 0.0 1.0\n W W1 1 0.62 0.5 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n F F2 1 0.3 0.0 0.5 1.0\n", "composition": "FHfO2W", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.86 0.00 0.00\nW\n0.62 0.50 0.50\nO\n0.64 0.50 0.00\nO\n0.09 0.50 0.50\nF\n0.30 0.00 0.50", "composition_energy": 0.309, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15402", "zmatrix": "Cu\nAs 1 3.4\nS 1 2.2 2 44\nO 1 2.2 2 42 3 164\nO 1 2.3 4 71 3 -77", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [S][As][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Cu]S([Cu][O])([As])[As]\nO (1c) [O][Cu]O[Cu][O].[As].[As]\nO (1d) [Cu]O[Cu]([O])[O]\nCu (1d) [O][Cu]([S])([S])([O])([O])[O]", "cif_p1": "data_CuAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuAsSO2\n_chemical_formula_sum 'Cu1 As1 S1 O2'\n_cell_volume 72.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.55 0.5 0.5 1.0\n As As0 1 0.14 0.0 0.0 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AsCuO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCu\n0.55 0.50 0.50\nAs\n0.14 0.00 0.00\nS\n0.43 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.7080000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15408", "zmatrix": "Zr\nIr 1 3.1\nO 2 2.1 1 45\nO 2 2.1 1 45 3 162\nO 2 2.0 4 79 3 -79", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [O][Zr]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Ir]O[Ir]([O])([O])([O])[O]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) [O][Ir]O[Ir][O].[Zr].[Zr]", "cif_p1": "data_ZrIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrIrO3\n_chemical_formula_sum 'Zr1 Ir1 O3'\n_cell_volume 66.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.28 0.0 0.0 1.0\n Ir Ir1 1 0.6 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n", "composition": "IrO3Zr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.28 0.00 0.00\nIr\n0.60 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.09 0.50 0.50", "composition_energy": 0.322, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15422", "zmatrix": "Ba\nNa 1 3.8\nO 2 2.2 1 54\nO 2 2.2 1 54 3 121\nO 2 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Na]O[Na]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Na]O[Na]", "cif_p1": "data_BaNaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaNaO3\n_chemical_formula_sum 'Ba1 Na1 O3'\n_cell_volume 82.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Na Na1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaNaO3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.00 0.00 0.00\nNa\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5740000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15423", "zmatrix": "Cs\nMn 1 3.6\nS 2 2.3 1 61\nO 2 2.3 1 58 3 -108\nO 2 1.8 4 98 1 46", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [S][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [Mn]S([Cs])([Cs])[Mn].[O].[O]\nO (1c) [Mn]O[Mn]([Cs])[Cs]\nO (1d) O=[Mn]\nMn (1d) [O][Mn]([S])([S])([O])[O]", "cif_p1": "data_CsMnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMnSO2\n_chemical_formula_sum 'Cs1 Mn1 S1 O2'\n_cell_volume 88.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.99 0.0 0.0 1.0\n Mn Mn1 1 0.58 0.5 0.5 1.0\n S S2 1 0.46 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "CsMnO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.99 0.00 0.00\nMn\n0.58 0.50 0.50\nS\n0.46 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.452, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15424", "zmatrix": "Ag\nPd 1 3.3\nN 2 2.0 1 55\nN 2 2.0 1 55 3 118\nN 4 2.0 3 45 1 -62", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])[N]\nN (1b) [Ag][N][Ag].[N].[N].[N].[N]\nAg (1b) [N][Ag][N].[N].[N].[N].[N]\nN (2c) [N][Ag]1[Pd]2[N][Pd]1[Ag]2[N]", "cif_p1": "data_AgPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgPdN3\n_chemical_formula_sum 'Ag1 Pd1 N3'\n_cell_volume 65.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.86 0.5 0.5 1.0\n Pd Pd0 1 0.46 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n N N4 1 0.35 0.5 0.5 1.0\n", "composition": "AgN3Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAg\n0.86 0.50 0.50\nPd\n0.46 0.00 0.00\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nN\n0.35 0.50 0.50", "composition_energy": 0.29100000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15425", "zmatrix": "Ga\nTe 1 3.4\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nO (1b) [Ga]O[Ga]\nGa (1b) [O][Ga]([O])[O].[O].[O].[O]\nO (2c) [Ga]O[Ga]", "cif_p1": "data_GaTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaTeO3\n_chemical_formula_sum 'Ga1 Te1 O3'\n_cell_volume 60.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaO3Te", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9930000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15428", "zmatrix": "Co\nRu 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Ru].[Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [O][Ru](F)(F)([O])([O])[O]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_CoRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoRuO2F\n_chemical_formula_sum 'Co1 Ru1 O2 F1'\n_cell_volume 61.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFO2Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.00 0.00 0.00\nRu\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.24, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15430", "zmatrix": "Na\nCa 1 4.0\nO 2 2.3 1 55\nO 2 2.3 3 90 1 -45\nF 2 2.3 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Na]\nF (1b) F[Ca].[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[O].[O].[F].[F]", "cif_p1": "data_NaCaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCaO2F\n_chemical_formula_sum 'Na1 Ca1 O2 F1'\n_cell_volume 96.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFNaO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nNa\n0.00 0.00 0.00\nCa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.438, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15432", "zmatrix": "Bi\nRh 1 3.3\nN 2 2.0 1 48\nN 2 2.0 1 48 3 144\nO 2 2.1 4 83 3 -83", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N].[O].[O].[O].[O]\nRh (1b) [N][Rh]([O])([O])([N])([N])[N]\nO (1b) [Rh]O[Rh]\nN (2c) [O][Rh][N]([Rh][O])([Bi])[Bi]", "cif_p1": "data_BiRhN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiRhN2O\n_chemical_formula_sum 'Bi1 Rh1 N2 O1'\n_cell_volume 66.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.15 0.0 0.0 1.0\n Rh Rh1 1 0.54 0.5 0.5 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "BiN2ORh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBi\n0.15 0.00 0.00\nRh\n0.54 0.50 0.50\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.7690000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15434", "zmatrix": "La\nOs 1 4.0\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[La].[La]\nN (1c) [La][N][La]\nO (1d) [La]O[La]\nLa (1d) [N][La](F)(F)([O])([O])[N]", "cif_p1": "data_LaOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaOsNOF\n_chemical_formula_sum 'La1 Os1 N1 O1 F1'\n_cell_volume 100.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaNOOs", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23299999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15437", "zmatrix": "Hf\nFe 1 3.2\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nN 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N][Hf]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nFe (1b) [N][Fe]([N])([N])([N])([N])[N]\nN (3c) [Fe][N][Fe]", "cif_p1": "data_HfFeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfFeN3\n_chemical_formula_sum 'Hf1 Fe1 N3'\n_cell_volume 50.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "FeHfN3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nHf\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29200000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15438", "zmatrix": "Fe\nRh 1 3.2\nO 1 1.8 2 55\nO 1 1.8 2 55 3 120\nO 1 1.9 2 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nRh (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nO (3d) [Fe]O[Fe]", "cif_p1": "data_FeRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeRhO3\n_chemical_formula_sum 'Fe1 Rh1 O3'\n_cell_volume 50.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeO3Rh", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nFe\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.246, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15442", "zmatrix": "Cd\nW 1 3.8\nS 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [S][W][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Cd]S[Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd]([S])([S])([O])([O])[O]", "cif_p1": "data_CdWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdWSO2\n_chemical_formula_sum 'Cd1 W1 S1 O2'\n_cell_volume 86.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.51 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdO2SW", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCd\n0.51 0.50 0.50\nW\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6890000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15444", "zmatrix": "Pd\nRh 1 3.1\nN 2 2.1 1 43\nN 2 2.1 1 43 3 174\nN 2 1.8 3 107 4 -107", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])[N].[N].[N].[N].[N]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (1b) [Rh][N][Rh]\nN (2c) [N][Rh][N]([Rh][N])([Pd])[Pd]", "cif_p1": "data_PdRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdRhN3\n_chemical_formula_sum 'Pd1 Rh1 N3'\n_cell_volume 62.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd0 1 0.19 0.0 0.0 1.0\n Rh Rh1 1 0.54 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "N3PdRh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nPd\n0.19 0.00 0.00\nRh\n0.54 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.30800000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15450", "zmatrix": "Cr\nPt 1 3.0\nN 1 2.0 2 45\nN 1 2.0 2 45 3 163\nO 1 1.7 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Cr]O[Cr]\nCr (1b) [N][Cr]([O])([O])([N])([N])[N]\nN (2c) [O][Cr][N]([Cr][O])([Pt])[Pt]", "cif_p1": "data_CrPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrPtN2O\n_chemical_formula_sum 'Cr1 Pt1 N2 O1'\n_cell_volume 57.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.54 0.5 0.5 1.0\n Pt Pt0 1 0.22 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "CrN2OPt", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.54 0.50 0.50\nPt\n0.22 0.00 0.00\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.29300000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15453", "zmatrix": "Ba\nAg 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 121\nO 2 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Ag]O[Ag]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [Ag][N][Ag]", "cif_p1": "data_BaAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAgN2O\n_chemical_formula_sum 'Ba1 Ag1 N2 O1'\n_cell_volume 80.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgBaN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nAg\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5980000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15466", "zmatrix": "Sc\nW 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[W].[W]\nN (1c) [W][N][W]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_ScWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScWNOF\n_chemical_formula_sum 'Sc1 W1 N1 O1 F1'\n_cell_volume 68.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOScW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.265, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15471", "zmatrix": "Ba\nIn 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) F[Ba]F.[O].[O].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[In].[In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [O][In]([O])[O].[O].[F].[F]", "cif_p1": "data_BaInO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaInO2F\n_chemical_formula_sum 'Ba1 In1 O2 F1'\n_cell_volume 83.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFInO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.133, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15479", "zmatrix": "Ta\nAu 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ta]\nF (1b) F[Au].[Au]\nN (1c) [Au][N][Au]\nO (1d) [Au]O[Au]\nAu (1d) [N][Au](F)(F)([O])([O])[N]", "cif_p1": "data_TaAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAuNOF\n_chemical_formula_sum 'Ta1 Au1 N1 O1 F1'\n_cell_volume 73.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFNOTa", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTa\n0.00 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.299, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15481", "zmatrix": "Zr\nAu 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (1b) [Zr]O[Zr]\nO (2c) [Zr]O[Zr]", "cif_p1": "data_ZrAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAuO3\n_chemical_formula_sum 'Zr1 Au1 O3'\n_cell_volume 72.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuO3Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28800000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15482", "zmatrix": "Sb\nIr 1 3.2\nN 2 2.0 1 46\nO 2 2.1 1 45 3 152\nO 2 2.1 4 79 3 -81", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N][Sb]([O])[O].[N].[O].[O].[O].[O]\nN (1b) [O][Ir][N]([Ir][O])([Sb])[Sb]\nO (1c) [O][Ir@]12O[Ir@]([Sb]1)([Sb]2)[O]\nO (1d) [Ir]O[Ir]([O])([O])([N])[N]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]", "cif_p1": "data_SbIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbIrNO2\n_chemical_formula_sum 'Sb1 Ir1 N1 O2'\n_cell_volume 65.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.14 0.0 0.0 1.0\n Ir Ir1 1 0.52 0.5 0.5 1.0\n N N2 1 0.43 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "IrNO2Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.14 0.00 0.00\nIr\n0.52 0.50 0.50\nN\n0.43 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.7110000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15484", "zmatrix": "Ag\nW 1 3.9\nN 2 2.1 1 51\nN 2 2.1 3 88 1 -38\nN 1 2.0 3 41 4 53", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])[N]\nN (1b) [Ag][N][Ag].[N].[N].[N].[N]\nAg (1b) [N][Ag][N].[N].[N].[N].[N]\nN (2c) [N][Ag]1[W]2[N][W]1[Ag]2[N]", "cif_p1": "data_AgWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgWN3\n_chemical_formula_sum 'Ag1 W1 N3'\n_cell_volume 66.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.92 0.5 0.5 1.0\n W W0 1 0.25 0.0 0.0 1.0\n N N2 1 0.34 0.0 0.5 1.0\n N N3 1 0.34 0.5 0.0 1.0\n N N4 1 0.43 0.5 0.5 1.0\n", "composition": "AgN3W", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAg\n0.92 0.50 0.50\nW\n0.25 0.00 0.00\nN\n0.34 0.00 0.50\nN\n0.34 0.50 0.00\nN\n0.43 0.50 0.50", "composition_energy": 0.31000000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15485", "zmatrix": "Rb\nFe 1 3.5\nN 2 2.0 1 52\nO 2 2.0 1 52 3 126\nO 2 1.8 4 95 3 95", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [N][Rb].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Fe][N]([Rb])([Rb])[Fe]\nO (1c) [Rb][Fe]O[Fe][Rb]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]", "cif_p1": "data_RbFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbFeNO2\n_chemical_formula_sum 'Rb1 Fe1 N1 O2'\n_cell_volume 61.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.54 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "FeNO2Rb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRb\n0.00 0.00 0.00\nFe\n0.54 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.242, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15496", "zmatrix": "Zr\nTe 1 3.4\nS 2 3.2 1 75\nO 1 2.3 2 44 3 124\nO 2 2.0 3 45 4 101", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O][Zr]([S])([S])[O]\nS (1b) [Zr]S[Zr].[O].[O]\nO (1c) [Zr]O[Zr].[O].[O].[Te].[Te]\nO (1d) [O][Te].[S].[S].[Te]\nTe (1d) [O][Te][O].[O].[O]", "cif_p1": "data_ZrTeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTeSO2\n_chemical_formula_sum 'Zr1 Te1 S1 O2'\n_cell_volume 94.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.82 0.0 0.0 1.0\n Te Te1 1 0.59 0.5 0.5 1.0\n S S2 1 0.09 0.0 0.5 1.0\n O O3 1 0.72 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "O2STeZr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nZr\n0.82 0.00 0.00\nTe\n0.59 0.50 0.50\nS\n0.09 0.00 0.50\nO\n0.72 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.8610000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15514", "zmatrix": "Sn\nW 1 3.1\nN 2 2.1 1 44\nN 2 2.1 1 44 3 170\nO 1 2.2 4 73 3 -73", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])[N]\nO (1b) [N][Sn]([N])([N])[N].[O][Sn]\nSn (1b) [N][Sn]([O])([N])[N].[N].[O]\nN (2c) [O][Sn][N]([Sn][O])([W])[W]", "cif_p1": "data_SnWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnWN2O\n_chemical_formula_sum 'Sn1 W1 N2 O1'\n_cell_volume 71.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.6 0.5 0.5 1.0\n W W0 1 0.35 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "N2OSnW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSn\n0.60 0.50 0.50\nW\n0.35 0.00 0.00\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.8319999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15518", "zmatrix": "V\nRh 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[V]\nRh (1b) [N][Rh]([N])([N])([N])([N])[N]\nN (3c) [Rh][N][Rh]", "cif_p1": "data_VRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VRhN3\n_chemical_formula_sum 'V1 Rh1 N3'\n_cell_volume 58.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3RhV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.276, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15525", "zmatrix": "Sn\nRh 1 3.2\nN 2 2.0 1 46\nO 2 2.0 1 46 3 151\nO 2 2.0 3 99 4 -99", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N][Sn]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Rh][N]([Rh][O])([Sn])[Sn]\nO (1c) [O][Rh@]12O[Rh@]([Sn]1)([Sn]2)[O]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]([O])([O])([N])[N]", "cif_p1": "data_SnRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnRhNO2\n_chemical_formula_sum 'Sn1 Rh1 N1 O2'\n_cell_volume 65.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.14 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "NO2RhSn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSn\n0.14 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.8090000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15529", "zmatrix": "Zn\nPb 1 3.5\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nN 1 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pb]\nZn (1b) [N][Zn]([N])([N])([N])([N])[N]\nN (1b) [Zn][N][Zn]\nN (2c) [Zn][N][Zn]", "cif_p1": "data_ZnPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnPbN3\n_chemical_formula_sum 'Zn1 Pb1 N3'\n_cell_volume 68.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.02 0.0 0.0 1.0\n N N2 1 0.51 0.0 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "N3PbZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZn\n0.51 0.50 0.50\nPb\n0.02 0.00 0.00\nN\n0.51 0.00 0.50\nN\n0.51 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.994, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15530", "zmatrix": "Ba\nBa 1 4.1\nN 2 2.4 1 55\nN 2 2.4 3 90 1 -45\nO 2 2.4 1 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nBa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ba]\nO (1c) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[N].[N].[O]\nN (2e) [Ba][N][Ba]", "cif_p1": "data_Ba2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 4.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ba2N2O\n_chemical_formula_sum 'Ba2 N2 O1'\n_cell_volume 107.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ba Ba1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "Ba2N2O", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.00 0.00 0.00\nBa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9259999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15552", "zmatrix": "Pd\nPt 1 3.1\nN 1 2.1 2 43\nN 1 2.1 2 43 3 177\nO 1 2.1 4 74 3 -75", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N]\nPd (1b) [N][Pd]([O])([O])([N])([N])[N]\nO (1b) [Pd]O[Pd]([N])([N])([N])[N]\nN (2c) [O][Pd][N]([Pd][O])([Pt])[Pt]", "cif_p1": "data_PdPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdPtN2O\n_chemical_formula_sum 'Pd1 Pt1 N2 O1'\n_cell_volume 64.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.56 0.5 0.5 1.0\n Pt Pt0 1 0.26 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "N2OPdPt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nPd\n0.56 0.50 0.50\nPt\n0.26 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.326, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15563", "zmatrix": "Al\nAg 1 3.4\nN 1 1.9 2 54\nO 1 2.0 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Al].[Al]\nN (1c) [Al][N][Al]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al](F)(F)([O])([O])[N]", "cif_p1": "data_AlAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAgNOF\n_chemical_formula_sum 'Al1 Ag1 N1 O1 F1'\n_cell_volume 59.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgAlFNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7200000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15569", "zmatrix": "Ni\nOs 1 2.9\nN 2 2.0 1 46\nO 2 2.0 3 92 1 -104\nF 2 2.1 4 69 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N][Ni][N].[F].[F]\nF (1b) [O][Os]1[Ni][Os]([Ni]1)([O])F\nN (1c) [O][Os][N]([Os][O])([Ni])[Ni]\nOs (1d) [N][Os](F)(F)([O])([O])[N]\nO (1d) [N][Os](O[Os](F)F)[N]", "cif_p1": "data_NiOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiOsNOF\n_chemical_formula_sum 'Ni1 Os1 N1 O1 F1'\n_cell_volume 63.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.75 0.0 0.0 1.0\n Os Os1 1 0.61 0.5 0.5 1.0\n N N3 1 0.63 0.5 0.0 1.0\n O O4 1 0.11 0.5 0.5 1.0\n F F2 1 0.42 0.0 0.5 1.0\n", "composition": "FNNiOOs", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNi\n0.75 0.00 0.00\nOs\n0.61 0.50 0.50\nN\n0.63 0.50 0.00\nO\n0.11 0.50 0.50\nF\n0.42 0.00 0.50", "composition_energy": 0.23099999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15572", "zmatrix": "Zn\nHg 1 3.2\nS 1 2.8 2 72\nO 1 2.1 2 47 3 -111\nO 1 2.1 3 51 4 92", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [O][Hg]([S])([S])[O]\nS (1b) [Hg]S[Hg].[O][Zn].[O][Zn]\nO (1c) [Zn]O[Zn].[Hg].[Hg]\nZn (1d) [O][Zn]([O])([O])[O].[S].[S]\nO (1d) [Zn]O[Zn].[S].[S]", "cif_p1": "data_ZnHgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnHgSO2\n_chemical_formula_sum 'Zn1 Hg1 S1 O2'\n_cell_volume 78.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.65 0.5 0.5 1.0\n Hg Hg0 1 0.9 0.0 0.0 1.0\n S S2 1 0.25 0.0 0.5 1.0\n O O3 1 0.68 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "HgO2SZn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nZn\n0.65 0.50 0.50\nHg\n0.90 0.00 0.00\nS\n0.25 0.00 0.50\nO\n0.68 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.903, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15574", "zmatrix": "Be\nSn 1 3.1\nN 1 1.8 2 54\nN 1 1.8 2 54 3 121\nO 1 1.8 3 91 4 -91", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sn]\nO (1b) [Be]O[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [Be][N][Be]", "cif_p1": "data_BeSnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 3.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSnN2O\n_chemical_formula_sum 'Be1 Sn1 N2 O1'\n_cell_volume 47.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "BeN2OSn", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.51 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.8499999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15587", "zmatrix": "Ti\nCd 1 3.4\nN 1 2.0 2 52\nN 1 2.0 2 52 3 128\nN 2 2.1 3 50 4 57", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti](=[N])([N])[N]\nN (1b) [Cd][N][Cd].[N].[N].[N].[N]\nCd (1b) [N][Cd][N].[N].[N].[N].[N]\nN (2c) [N][Cd]1[Ti]2[N][Ti]1[Cd]2[N]", "cif_p1": "data_TiCdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCdN3\n_chemical_formula_sum 'Ti1 Cd1 N3'\n_cell_volume 68.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.29 0.0 0.0 1.0\n Cd Cd1 1 0.73 0.5 0.5 1.0\n N N2 1 0.31 0.0 0.5 1.0\n N N3 1 0.31 0.5 0.0 1.0\n N N4 1 0.22 0.5 0.5 1.0\n", "composition": "CdN3Ti", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.29 0.00 0.00\nCd\n0.73 0.50 0.50\nN\n0.31 0.00 0.50\nN\n0.31 0.50 0.00\nN\n0.22 0.50 0.50", "composition_energy": 0.452, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15589", "zmatrix": "Re\nGe 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nGe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ge]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_ReGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReGeN3\n_chemical_formula_sum 'Re1 Ge1 N3'\n_cell_volume 59.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6519999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15605", "zmatrix": "Nb\nGa 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Nb]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_NbGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbGaO2F\n_chemical_formula_sum 'Nb1 Ga1 O2 F1'\n_cell_volume 60.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaNbO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNb\n0.00 0.00 0.00\nGa\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6440000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15611", "zmatrix": "B\nMo 1 2.8\nN 1 2.0 2 45\nN 1 2.0 2 45 3 -166\nO 2 2.2 3 80 4 -80", "atoms_params": {}, "local_env": "P4mm\nB (1a) [N][B]([N])([N])[N]\nO (1b) [Mo]O[Mo]\nMo (1b) [N][Mo]([O])([O])([N])([N])[N]\nN (2c) [O][Mo][N]([Mo][O])([B])[B]", "cif_p1": "data_BMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMoN2O\n_chemical_formula_sum 'B1 Mo1 N2 O1'\n_cell_volume 61.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.25 0.0 0.0 1.0\n Mo Mo1 1 0.16 0.5 0.5 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n O O4 1 0.71 0.5 0.5 1.0\n", "composition": "BMoN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nB\n0.25 0.00 0.00\nMo\n0.16 0.50 0.50\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nO\n0.71 0.50 0.50", "composition_energy": 0.434, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15616", "zmatrix": "Ca\nAu 1 3.4\nN 2 2.1 1 47\nO 2 2.1 1 46 3 147\nO 2 2.1 4 78 3 -81", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O][Ca][O].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Au][N]([Au][O])([Ca])[Ca]\nO (1c) [O][Au@]12O[Au@]([Ca]1)([Ca]2)[O]\nO (1d) [Au]O[Au]([O])[O]\nAu (1d) [N][Au]([O])([O])([O])([O])[N]", "cif_p1": "data_CaAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAuNO2\n_chemical_formula_sum 'Ca1 Au1 N1 O2'\n_cell_volume 72.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.1 0.0 0.0 1.0\n Au Au1 1 0.52 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AuCaNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.10 0.00 0.00\nAu\n0.52 0.50 0.50\nN\n0.44 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.46599999999999997, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15618", "zmatrix": "Mg\nPt 1 3.1\nO 2 2.1 1 44\nO 2 2.1 1 44 3 170\nO 2 2.0 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [O][Mg][O].[O].[O]\nPt (1b) [O][Pt]([O])([O])([O])([O])[O]\nO (1b) [Pt]O[Pt]([O])([O])([O])[O]\nO (2c) [O][Pt]O[Pt][O].[Mg].[Mg]", "cif_p1": "data_MgPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPtO3\n_chemical_formula_sum 'Mg1 Pt1 O3'\n_cell_volume 65.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.22 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n O O2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "MgO3Pt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.22 0.00 0.00\nPt\n0.50 0.50 0.50\nO\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.371, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15622", "zmatrix": "Rb\nHf 1 4.1\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hf]\nF (1b) F[Rb].[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbHfO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbHfO2F\n_chemical_formula_sum 'Rb1 Hf1 O2 F1'\n_cell_volume 101.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Hf Hf0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfO2Rb", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nRb\n0.51 0.50 0.50\nHf\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.282, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15626", "zmatrix": "Co\nSi 1 3.6\nS 2 2.2 1 40\nO 2 2.0 3 90 1 -30\nO 2 1.6 4 89 3 116", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [S][Co][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Si]S([Co])([Co])[Si].[O].[O]\nO (1c) [O][Si]O[Si][O].[Co].[Co]\nO (1d) O=[Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_CoSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSiSO2\n_chemical_formula_sum 'Co1 Si1 S1 O2'\n_cell_volume 62.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.02 0.0 0.0 1.0\n Si Si1 1 0.58 0.5 0.5 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CoO2SSi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCo\n0.02 0.00 0.00\nSi\n0.58 0.50 0.50\nS\n0.33 0.00 0.50\nO\n0.58 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.5433786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15629", "zmatrix": "Cs\nSc 1 3.7\nO 2 2.2 1 55\nO 2 2.2 1 55 3 120\nO 2 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nSc (1a) [O][Sc]([O])([O])([O])([O])[O]\nCs (1b) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Sc]O[Sc]", "cif_p1": "data_CsScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsScO3\n_chemical_formula_sum 'Cs1 Sc1 O3'\n_cell_volume 80.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsO3Sc", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.244, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15634", "zmatrix": "Zr\nPd 1 3.1\nN 2 2.1 1 45\nN 2 2.1 1 45 3 173\nN 1 2.1 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nPd (1a) [N][Pd]([N])([N])[N]\nZr (1b) [N][Zr]([N])([N])([N])([N])[N]\nN (1b) [Zr][N][Zr]([N])([N])([N])[N]\nN (2c) [N][Zr][N]([Zr][N])([Pd])[Pd]", "cif_p1": "data_ZrPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPdN3\n_chemical_formula_sum 'Zr1 Pd1 N3'\n_cell_volume 76.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.28 0.5 0.5 1.0\n Pd Pd0 1 0.11 0.0 0.0 1.0\n N N2 1 0.17 0.0 0.5 1.0\n N N3 1 0.17 0.5 0.0 1.0\n N N4 1 0.77 0.5 0.5 1.0\n", "composition": "N3PdZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.28 0.50 0.50\nPd\n0.11 0.00 0.00\nN\n0.17 0.00 0.50\nN\n0.17 0.50 0.00\nN\n0.77 0.50 0.50", "composition_energy": 0.324, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15635", "zmatrix": "Ca\nBe 1 3.3\nS 2 2.3 1 58\nO 1 2.3 2 44 3 -146\nO 1 2.2 3 50 4 81", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [S][Be][S].[O].[O]\nS (1b) [O][Ca]S([Ca][O])([Be])[Be]\nO (1c) [O][Ca]O[Ca][O].[Be].[Be]\nO (1d) [O][Ca]O[Ca].[O].[S].[S]\nCa (1d) [O][Ca][O].[O].[O].[S].[S]", "cif_p1": "data_CaBeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.43\n_cell_length_b 4.43\n_cell_length_c 4.43\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBeSO2\n_chemical_formula_sum 'Ca1 Be1 S1 O2'\n_cell_volume 86.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.55 0.5 0.5 1.0\n Be Be0 1 0.29 0.0 0.0 1.0\n S S2 1 0.14 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "BeCaO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.55 0.50 0.50\nBe\n0.29 0.00 0.00\nS\n0.14 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.7170000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15650", "zmatrix": "Ti\nSi 1 3.1\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nO 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nSi (1b) [N][Si]([O])([O])([N])([N])[N]\nO (1b) [Si]O[Si]\nN (2c) [Si][N][Si]", "cif_p1": "data_TiSiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSiN2O\n_chemical_formula_sum 'Ti1 Si1 N2 O1'\n_cell_volume 44.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OSiTi", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nTi\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.35037864077669906, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15658", "zmatrix": "Ti\nRe 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ti]\nRe (1b) [O][Re]([O])([O])([O])([O])[O]\nO (1b) [Re]O[Re]\nO (2c) [Re]O[Re]", "cif_p1": "data_TiReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiReO3\n_chemical_formula_sum 'Ti1 Re1 O3'\n_cell_volume 59.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3ReTi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15675", "zmatrix": "Ga\nCo 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Ga].[Ga]\nN (1c) [Ga][N][Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [N][Ga]([O])[N].[O].[F].[F]", "cif_p1": "data_GaCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaCoNOF\n_chemical_formula_sum 'Ga1 Co1 N1 O1 F1'\n_cell_volume 61.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFGaNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6080000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15677", "zmatrix": "La\nMn 1 3.8\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nO 1 2.2 2 55 4 120", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mn]\nO (1b) [La]O[La]\nLa (1b) [N][La]([O])([O])([N])([N])[N]\nN (2c) [La][N][La]", "cif_p1": "data_LaMnN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnN2O\n_chemical_formula_sum 'La1 Mn1 N2 O1'\n_cell_volume 87.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaMnN2O", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.50 0.50 0.50\nMn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.228, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15696", "zmatrix": "Sr\nRe 1 3.7\nN 2 2.1 1 55\nN 2 2.1 3 90 1 45\nO 3 2.1 4 45 1 -54", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [N][Re]([N])([N])[N]\nO (1b) [N][Sr]O[Sr].[N].[N].[N]\nSr (1b) [O][Sr][O]\nN (2c) [Re][N][Re].[O].[O]", "cif_p1": "data_SrReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrReN2O\n_chemical_formula_sum 'Sr1 Re1 N2 O1'\n_cell_volume 74.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.11 0.5 0.5 1.0\n Re Re0 1 0.61 0.0 0.0 1.0\n N N2 1 0.61 0.0 0.5 1.0\n N N3 1 0.61 0.5 0.0 1.0\n O O4 1 0.61 0.5 0.5 1.0\n", "composition": "N2OReSr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSr\n0.11 0.50 0.50\nRe\n0.61 0.00 0.00\nN\n0.61 0.00 0.50\nN\n0.61 0.50 0.00\nO\n0.61 0.50 0.50", "composition_energy": 0.499, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15701", "zmatrix": "Cr\nBi 1 3.4\nS 1 2.4 2 54\nO 1 2.4 2 44 3 148\nO 2 2.2 4 101 3 122", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr]([S])([S])[O]\nS (1b) [O][Bi]S([Bi][O])([Cr])[Cr]\nO (1c) [Cr]O[Cr].[O][Bi].[O][Bi]\nO (1d) [Bi]O[Bi]([S])[S]\nBi (1d) [O][Bi]([O])[O].[O].[S].[S]", "cif_p1": "data_CrBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.67\n_cell_length_b 4.67\n_cell_length_c 4.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrBiSO2\n_chemical_formula_sum 'Cr1 Bi1 S1 O2'\n_cell_volume 101.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.3 0.0 0.0 1.0\n Bi Bi1 1 0.49 0.5 0.5 1.0\n S S2 1 0.17 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BiCrO2S", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCr\n0.30 0.00 0.00\nBi\n0.49 0.50 0.50\nS\n0.17 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.927, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15711", "zmatrix": "Ca\nAu 1 4.2\nS 1 2.4 2 55\nO 1 2.4 2 55 3 -119\nO 1 2.4 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Au]\nS (1b) [Ca]S[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[O].[O].[S].[S]", "cif_p1": "data_CaAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.85\n_cell_length_b 4.85\n_cell_length_c 4.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAuSO2\n_chemical_formula_sum 'Ca1 Au1 S1 O2'\n_cell_volume 114.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Au Au0 1 1.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AuCaO2S", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCa\n0.51 0.50 0.50\nAu\n1.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.671, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15728", "zmatrix": "Zn\nCo 1 2.9\nO 2 2.0 1 44\nO 2 2.0 1 44 3 -173\nO 1 1.9 3 106 4 105", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [O][Co]([O])([O])[O]\nZn (1b) [O][Zn]([O])([O])([O])([O])[O]\nO (1b) [Zn]O[Zn]([O])([O])([O])[O]\nO (2c) [Co]O[Co].[O][Zn].[O][Zn]", "cif_p1": "data_ZnCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCoO3\n_chemical_formula_sum 'Zn1 Co1 O3'\n_cell_volume 61.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Co Co0 1 0.74 0.0 0.0 1.0\n O O2 1 0.65 0.0 0.5 1.0\n O O3 1 0.65 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "CoO3Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.50 0.50 0.50\nCo\n0.74 0.00 0.00\nO\n0.65 0.00 0.50\nO\n0.65 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.318, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15731", "zmatrix": "Tl\nRe 1 3.7\nO 1 2.1 2 55\nO 1 2.1 2 55 3 120\nO 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nTl (1b) [O][Tl]([O])[O].[O].[O].[O]\nO (1b) [Tl]O[Tl]\nO (2c) [Tl]O[Tl]", "cif_p1": "data_TlReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlReO3\n_chemical_formula_sum 'Tl1 Re1 O3'\n_cell_volume 75.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3ReTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9260000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15735", "zmatrix": "Ir\nRh 1 3.4\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nO 1 2.0 3 90 4 -90", "atoms_params": {}, "local_env": "Pm-3m\nIr (1a) [O][Ir]([O])([O])([O])([O])[O]\nRh (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nO (3d) [Ir]O[Ir]", "cif_p1": "data_IrRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrRhO3\n_chemical_formula_sum 'Ir1 Rh1 O3'\n_cell_volume 60.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "IrO3Rh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIr\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.306, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15739", "zmatrix": "Bi\nTe 1 3.8\nS 2 2.4 1 47\nO 2 2.5 1 43 3 158\nO 2 2.0 3 98 4 -105", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [S][Bi][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Te]S([Te][O])([Bi])[Bi]\nO (1c) [O].[O].[O].[Te].[Te].[Bi].[Bi]\nO (1d) [O][Te]\nTe (1d) [O][Te][S].[O].[O].[S]", "cif_p1": "data_BiTeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 4.81\n_cell_length_c 4.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeSO2\n_chemical_formula_sum 'Bi1 Te1 S1 O2'\n_cell_volume 111.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.19 0.0 0.0 1.0\n Te Te1 1 0.56 0.5 0.5 1.0\n S S2 1 0.49 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BiO2STe", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nBi\n0.19 0.00 0.00\nTe\n0.56 0.50 0.50\nS\n0.49 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 1.31, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15742", "zmatrix": "Ga\nRe 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ga]\nO (1c) [Re]O[Re]\nRe (1d) [N][Re]([O])([O])([N])([N])[N]\nN (2e) [Re][N][Re]", "cif_p1": "data_GaReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaReN2O\n_chemical_formula_sum 'Ga1 Re1 N2 O1'\n_cell_volume 59.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaN2ORe", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.679, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15748", "zmatrix": "Al\nNi 1 3.3\nO 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Ni].[Ni]\nO (1c) [Ni]O[Ni]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_AlNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlNiO2F\n_chemical_formula_sum 'Al1 Ni1 O2 F1'\n_cell_volume 55.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFNiO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6900000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15750", "zmatrix": "V\nIn 1 3.7\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[V]\nF (1b) F[In].[In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [O][In](F)F.[O].[O].[O]", "cif_p1": "data_VInO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VInO2F\n_chemical_formula_sum 'V1 In1 O2 F1'\n_cell_volume 75.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInO2V", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nV\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7850000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15767", "zmatrix": "Sr\nSi 1 3.5\nO 2 2.0 1 51\nO 2 1.7 3 96 1 132\nF 2 2.0 1 51 4 -65", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Si].[Sr][Sr].[Si]\nO (1c) [Si]O[Si].[Sr][Sr]\nSi (1d) [O][Si](F)(F)([O])[O].[O]\nO (1d) [O][Si].[Si]", "cif_p1": "data_SrSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrSiO2F\n_chemical_formula_sum 'Sr1 Si1 O2 F1'\n_cell_volume 66.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.03 0.0 0.0 1.0\n Si Si1 1 0.54 0.5 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "FO2SiSr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSr\n0.03 0.00 0.00\nSi\n0.54 0.50 0.50\nO\n0.49 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.5403786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15772", "zmatrix": "Mo\nAu 1 3.1\nN 1 2.1 2 44\nN 1 2.1 2 44 3 170\nO 2 2.0 3 108 4 -107", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([N])([N])[N]\nO (1b) [Au]O[Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([O])([O])([N])([N])[N]\nN (2c) [O][Au][N]([Au][O])([Mo])[Mo]", "cif_p1": "data_MoAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoAuN2O\n_chemical_formula_sum 'Mo1 Au1 N2 O1'\n_cell_volume 70.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.25 0.0 0.0 1.0\n Au Au1 1 0.5 0.5 0.5 1.0\n N N2 1 0.34 0.0 0.5 1.0\n N N3 1 0.34 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AuMoN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMo\n0.25 0.00 0.00\nAu\n0.50 0.50 0.50\nN\n0.34 0.00 0.50\nN\n0.34 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.29300000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15777", "zmatrix": "Fe\nNi 1 3.2\nO 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nO (1b) [Ni]O[Ni]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [Ni]O[Ni]", "cif_p1": "data_FeNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeNiO3\n_chemical_formula_sum 'Fe1 Ni1 O3'\n_cell_volume 50.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeNiO3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nFe\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.208, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15782", "zmatrix": "Si\nOs 1 3.3\nO 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 3 90 4 89", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) F[Si].[Si]\nO (1c) [Si]O[Si]\nSi (1d) [O][Si](F)(F)([O])([O])[O]\nO (1d) [Si]O[Si]", "cif_p1": "data_SiOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiOsO2F\n_chemical_formula_sum 'Si1 Os1 O2 F1'\n_cell_volume 55.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2OsSi", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSi\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.34237864077669905, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15785", "zmatrix": "Mg\nZn 1 3.4\nN 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]\nN (1b) [Mg][N][Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[N].[N].[O].[O]", "cif_p1": "data_MgZnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgZnNO2\n_chemical_formula_sum 'Mg1 Zn1 N1 O2'\n_cell_volume 60.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgNO2Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nZn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.424, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15786", "zmatrix": "Zn\nRh 1 3.7\nS 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Rh]\nS (1b) [Zn]S[Zn]\nO (1c) [Zn]O[Zn]\nZn (1d) [O][Zn]([S])([S])([O])([O])[O]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZnRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnRhSO2\n_chemical_formula_sum 'Zn1 Rh1 S1 O2'\n_cell_volume 74.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2RhSZn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZn\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.571, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15791", "zmatrix": "Zr\nGa 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ga]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (1b) [Zr]O[Zr]\nO (2c) [Zr]O[Zr]", "cif_p1": "data_ZrGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGaO3\n_chemical_formula_sum 'Zr1 Ga1 O3'\n_cell_volume 72.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaO3Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6640000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15795", "zmatrix": "Te\nPb 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.0 4 91 3 91", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nN (1b) [Te][N][Te]\nO (1c) [Te]O[Te]\nTe (1d) [O][Te][O].[N].[N].[O].[O]\nO (1d) [Te]O[Te]", "cif_p1": "data_TePbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePbNO2\n_chemical_formula_sum 'Te1 Pb1 N1 O2'\n_cell_volume 72.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "NO2PbTe", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTe\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 1.25, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15797", "zmatrix": "Na\nAg 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Na]\nF (1b) F[Ag].[Ag]\nN (1c) [Ag][N][Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [N][Ag](F)(F)([O])([O])[N]", "cif_p1": "data_NaAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAgNOF\n_chemical_formula_sum 'Na1 Ag1 N1 O1 F1'\n_cell_volume 80.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFNNaO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.00 0.00 0.00\nAg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.245, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15801", "zmatrix": "Y\nTa 1 3.3\nN 2 2.1 1 46\nN 2 2.1 1 46 3 152\nO 2 1.9 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nY (1a) [N][Y]([O])([O])([N])([N])[N].[O].[O]\nTa (1b) [N][Ta]([O])([O])([N])([N])[N]\nO (1b) [Ta]O[Ta]\nN (2c) [Y][N]12[Ta]O[Y]2O[Ta]1", "cif_p1": "data_YTaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTaN2O\n_chemical_formula_sum 'Y1 Ta1 N2 O1'\n_cell_volume 69.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.14 0.0 0.0 1.0\n Ta Ta1 1 0.51 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "N2OTaY", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nY\n0.14 0.00 0.00\nTa\n0.51 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.35100000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15803", "zmatrix": "Li\nIn 1 3.8\nN 2 2.2 1 55\nN 2 2.2 1 55 3 120\nN 2 2.2 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [N][In]([N])[N].[N].[N].[N]\nLi (1b) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (3d) [In][N][In]", "cif_p1": "data_LiInN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiInN3\n_chemical_formula_sum 'Li1 In1 N3'\n_cell_volume 85.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "InLiN3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLi\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.831, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15805", "zmatrix": "Ag\nB 1 3.1\nN 2 1.8 1 47\nN 2 1.8 1 47 3 142\nO 2 1.4 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N][Ag]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nO (1b) [B][O]\nB (1b) [N][B]([O])([N])[N].[N]\nN (2c) [B][N]1([B])[Ag]2O[Ag]1O2", "cif_p1": "data_AgBN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgBN2O\n_chemical_formula_sum 'Ag1 B1 N2 O1'\n_cell_volume 45.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.07 0.0 0.0 1.0\n B B1 1 0.56 0.5 0.5 1.0\n N N2 1 0.46 0.0 0.5 1.0\n N N3 1 0.46 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "AgBN2O", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nAg\n0.07 0.00 0.00\nB\n0.56 0.50 0.50\nN\n0.46 0.00 0.50\nN\n0.46 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.41400000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15806", "zmatrix": "Mg\nRh 1 3.0\nO 2 2.0 1 44\nO 2 2.0 1 44 3 173\nO 2 2.1 3 77 4 78", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [O][Mg][O].[O].[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]([O])([O])([O])[O]\nO (2c) [O][Rh]O[Rh][O].[Mg].[Mg]", "cif_p1": "data_MgRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRhO3\n_chemical_formula_sum 'Mg1 Rh1 O3'\n_cell_volume 62.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.44 0.0 0.0 1.0\n Rh Rh1 1 0.71 0.5 0.5 1.0\n O O2 1 0.6 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "MgO3Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.44 0.00 0.00\nRh\n0.71 0.50 0.50\nO\n0.60 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.34400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15821", "zmatrix": "Ni\nBi 1 3.6\nS 1 2.1 2 47\nO 1 2.2 2 45 3 147\nO 1 2.3 4 75 3 -80", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O][Bi]([S])[O].[O].[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [O][Ni]S([Ni][O])([Bi])[Bi]\nO (1c) [O][Ni]O[Ni][O].[Bi].[Bi]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni]([S])([S])([O])([O])[O]", "cif_p1": "data_NiBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiBiSO2\n_chemical_formula_sum 'Ni1 Bi1 S1 O2'\n_cell_volume 75.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.55 0.5 0.5 1.0\n Bi Bi0 1 0.08 0.0 0.0 1.0\n S S2 1 0.46 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiNiO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNi\n0.55 0.50 0.50\nBi\n0.08 0.00 0.00\nS\n0.46 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.927, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15829", "zmatrix": "Cs\nGa 1 4.2\nN 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Cs].[Cs]\nN (1c) [Cs][N][Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[F].[F]", "cif_p1": "data_CsGaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.86\n_cell_length_b 4.86\n_cell_length_c 4.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsGaNOF\n_chemical_formula_sum 'Cs1 Ga1 N1 O1 F1'\n_cell_volume 114.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFGaNO", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCs\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.639, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15831", "zmatrix": "Ba\nY 1 3.9\nN 2 2.2 1 54\nO 2 2.2 1 54 3 121\nO 2 2.2 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Y][N][Y]\nO (1c) [Y]O[Y]\nY (1d) [N][Y]([O])([O])([O])([O])[N]\nO (1d) [Y]O[Y]", "cif_p1": "data_BaYNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaYNO2\n_chemical_formula_sum 'Ba1 Y1 N1 O2'\n_cell_volume 88.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Y Y1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaNO2Y", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.00 0.00 0.00\nY\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.625, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15832", "zmatrix": "Al\nSi 1 3.1\nN 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nAl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Al]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (2e) [Si]O[Si]", "cif_p1": "data_AlSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSiNO2\n_chemical_formula_sum 'Al1 Si1 N1 O2'\n_cell_volume 45.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlNO2Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nAl\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8293786407766992, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15833", "zmatrix": "Ba\nBi 1 3.8\nN 2 2.2 1 53\nO 2 2.2 1 54 3 123\nO 2 2.2 3 88 4 89", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Ba][N]([Bi])([Bi])[Ba]\nO (1c) O1[Bi]2[Ba][Bi]1[Ba]2\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_BaBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaBiNO2\n_chemical_formula_sum 'Ba1 Bi1 N1 O2'\n_cell_volume 84.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.02 0.0 0.0 1.0\n Bi Bi1 1 0.52 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "BaBiNO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.02 0.00 0.00\nBi\n0.52 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 1.0710000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15834", "zmatrix": "B\nRh 1 3.1\nS 1 2.1 2 47\nO 1 2.1 2 44 3 164\nO 2 1.9 4 102 3 109", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [S][B][S].[O].[O]\nS (1b) [O][Rh]S([Rh][O])([B])[B]\nO (1c) [O][Rh]O[Rh][O].[B].[B]\nRh (1d) [O][Rh]([S])([S])([O])([O])[O]\nO (1d) [Rh]O[Rh]([S])[S]", "cif_p1": "data_BRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BRhSO2\n_chemical_formula_sum 'B1 Rh1 S1 O2'\n_cell_volume 73.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.34 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BO2RhS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nB\n0.34 0.00 0.00\nRh\n0.51 0.50 0.50\nS\n0.34 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.627, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15836", "zmatrix": "Tl\nFe 1 3.3\nN 2 1.9 1 54\nO 2 1.9 1 55 3 121\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nN (1b) [Fe][N][Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]", "cif_p1": "data_TlFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlFeNO2\n_chemical_formula_sum 'Tl1 Fe1 N1 O2'\n_cell_volume 57.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeNO2Tl", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTl\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8820000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15838", "zmatrix": "Li\nTe 1 3.0\nO 1 1.9 2 46\nO 1 1.9 2 46 3 150\nO 1 1.8 3 98 4 -98", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [O][Te][O].[O].[O].[O].[O].[O].[O]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li]O[Li].[O].[O].[Te].[Te]", "cif_p1": "data_LiTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTeO3\n_chemical_formula_sum 'Li1 Te1 O3'\n_cell_volume 52.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.48 0.5 0.5 1.0\n Te Te0 1 0.13 0.0 0.0 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "LiO3Te", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.48 0.50 0.50\nTe\n0.13 0.00 0.00\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.603, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15839", "zmatrix": "Pb\nW 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pb]\nW (1b) [O][W]([O])([O])([O])([O])[O]\nO (1b) [W]O[W]\nO (2c) [W]O[W]", "cif_p1": "data_PbWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PbWO3\n_chemical_formula_sum 'Pb1 W1 O3'\n_cell_volume 68.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pb Pb0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3PbW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nPb\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9100000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15841", "zmatrix": "Hf\nIn 1 3.4\nO 1 2.3 2 42\nO 2 2.3 3 68 1 -72\nF 1 2.2 2 42 4 -87", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf](F)(F)[O]\nF (1b) [O][In][Hf][In][O].F[Hf]\nO (1c) [Hf]O[Hf].[O][In].[O][In]\nO (1d) [In]O[In]([O])[O].[F].[F]\nIn (1d) [O][In]([O])[O].[O].[F].[F]", "cif_p1": "data_HfInO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfInO2F\n_chemical_formula_sum 'Hf1 In1 O2 F1'\n_cell_volume 77.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.18 0.0 0.0 1.0\n In In1 1 0.56 0.5 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n F F2 1 0.35 0.0 0.5 1.0\n", "composition": "FHfInO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.18 0.00 0.00\nIn\n0.56 0.50 0.50\nO\n0.36 0.50 0.00\nO\n0.03 0.50 0.50\nF\n0.35 0.00 0.50", "composition_energy": 0.841, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15842", "zmatrix": "Si\nPb 1 3.5\nO 1 2.0 2 50\nO 1 1.7 3 97 2 132\nF 1 2.0 2 51 4 -65", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) F[Si].[Si].[Pb].[Pb]\nO (1c) [Si]O[Si].[Pb].[Pb]\nSi (1d) [O][Si](F)(F)([O])[O].[O]\nO (1d) [O][Si].[Si]", "cif_p1": "data_SiPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiPbO2F\n_chemical_formula_sum 'Si1 Pb1 O2 F1'\n_cell_volume 65.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.55 0.5 0.5 1.0\n Pb Pb0 1 0.03 0.0 0.0 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "FO2PbSi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSi\n0.55 0.50 0.50\nPb\n0.03 0.00 0.00\nO\n0.48 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.9683786407766992, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15853", "zmatrix": "Ba\nHf 1 3.9\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nO 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Hf]\nO (1b) [Ba]O[Ba]\nBa (1b) [N][Ba][O].[N].[N].[N].[O]\nN (2c) [Ba][N][Ba]", "cif_p1": "data_BaHfN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHfN2O\n_chemical_formula_sum 'Ba1 Hf1 N2 O1'\n_cell_volume 88.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Hf Hf0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaHfN2O", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.50 0.50 0.50\nHf\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6340000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15856", "zmatrix": "Al\nAg 1 3.3\nO 1 1.9 2 55\nO 1 1.9 3 90 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Al].[Al]\nO (1c) [Al]O[Al]\nO (1d) [Al]O[Al]\nAl (1d) [O][Al](F)(F)([O])([O])[O]", "cif_p1": "data_AlAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlAgO2F\n_chemical_formula_sum 'Al1 Ag1 O2 F1'\n_cell_volume 56.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgAlFO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7110000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15862", "zmatrix": "Zr\nGa 1 3.1\nN 2 2.0 1 46\nO 2 2.0 1 45 3 154\nO 2 1.9 3 99 4 -101", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N][Zr]([O])([O])([O])([O])[N].[O].[O]\nN (1b) [Zr][N]12[Ga]O[Zr]2O[Ga]1\nO (1c) O1[Ga]O[Zr]O[Ga]1.[Zr]\nGa (1d) [N][Ga]([O])[N].[O].[O].[O]\nO (1d) [N][Ga]([O])[N].[O][Ga].[O]", "cif_p1": "data_ZrGaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrGaNO2\n_chemical_formula_sum 'Zr1 Ga1 N1 O2'\n_cell_volume 60.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.14 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "GaNO2Zr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZr\n0.14 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.42 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.673, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15865", "zmatrix": "Na\nTi 1 3.6\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Na].[Na]\nN (1c) [Na][N][Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[N].[N].[O].[F].[F]", "cif_p1": "data_NaTiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTiNOF\n_chemical_formula_sum 'Na1 Ti1 N1 O1 F1'\n_cell_volume 68.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Ti Ti0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNaOTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.51 0.50 0.50\nTi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22599999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15872", "zmatrix": "Cr\nAs 1 3.4\nN 2 2.0 1 54\nO 2 2.0 1 54 3 119\nF 2 2.0 1 54 3 -121", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[As].[As]\nN (1c) [As][N][As]\nO (1d) [As]O[As]\nAs (1d) [O][As](F)F.[N].[N].[O]", "cif_p1": "data_CrAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAsNOF\n_chemical_formula_sum 'Cr1 As1 N1 O1 F1'\n_cell_volume 61.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n As As1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsCrFNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.00 0.00 0.00\nAs\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.503, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15877", "zmatrix": "Hf\nTa 1 3.8\nS 1 2.4 2 39\nO 1 2.2 2 57 3 146\nO 1 2.4 3 64 2 64", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [S][Ta][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Hf]S([Hf][O])([Ta])[Ta]\nO (1c) [O][Hf@]12O[Hf@]([Ta]1)([Ta]2)[O]\nO (1d) [Hf]O[Hf]([S])[S]\nHf (1d) [O][Hf]([S])([S])([O])([O])[O]", "cif_p1": "data_HfTaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTaSO2\n_chemical_formula_sum 'Hf1 Ta1 S1 O2'\n_cell_volume 84.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.56 0.5 0.5 1.0\n Ta Ta0 1 0.04 0.0 0.0 1.0\n S S2 1 0.31 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfO2STa", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nHf\n0.56 0.50 0.50\nTa\n0.04 0.00 0.00\nS\n0.31 0.00 0.50\nO\n0.58 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.547, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15882", "zmatrix": "Hg\nRh 1 3.4\nO 2 2.1 1 46\nO 2 2.0 3 101 1 123\nF 2 2.1 1 53 4 -63", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Rh].[Rh].[Hg].[Hg]\nO (1c) [O][Rh]O[Rh][O].[Hg].[Hg]\nRh (1d) [O][Rh](F)(F)([O])([O])[O]\nO (1d) [Rh]O[Rh]([O])[O]", "cif_p1": "data_HgRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRhO2F\n_chemical_formula_sum 'Hg1 Rh1 O2 F1'\n_cell_volume 71.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.08 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.51 0.0 0.5 1.0\n", "composition": "FHgO2Rh", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHg\n0.08 0.00 0.00\nRh\n0.51 0.50 0.50\nO\n0.42 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.51 0.00 0.50", "composition_energy": 0.6080000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15883", "zmatrix": "Nb\nSi 1 3.1\nS 2 2.2 1 62\nO 2 2.0 1 48 3 -120\nO 2 2.4 3 68 4 92", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O][Nb]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Si]S([Nb])([Nb])([Nb])([Nb])[Si].[O].[O]\nO (1c) [O][Si@]12O[Si@]([Nb]1)([Nb]2)[O]\nO (1d) [O][Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_NbSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSiSO2\n_chemical_formula_sum 'Nb1 Si1 S1 O2'\n_cell_volume 68.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.88 0.0 0.0 1.0\n Si Si1 1 0.6 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "NbO2SSi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.88 0.00 0.00\nSi\n0.60 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.62 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.5883786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15890", "zmatrix": "Sn\nOs 1 3.3\nN 2 2.0 1 51\nO 2 2.0 1 47 3 139\nO 2 2.0 4 80 3 -88", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N][Sn]([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Sn][N]([Os])([Os])[Sn]\nO (1c) [O][Os@]12O[Os@]([Sn]1)([Sn]2)[O]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]([O])[O]", "cif_p1": "data_SnOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnOsNO2\n_chemical_formula_sum 'Sn1 Os1 N1 O2'\n_cell_volume 64.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.11 0.0 0.0 1.0\n Os Os1 1 0.52 0.5 0.5 1.0\n N N2 1 0.51 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "NO2OsSn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSn\n0.11 0.00 0.00\nOs\n0.52 0.50 0.50\nN\n0.51 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.7930000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15893", "zmatrix": "Re\nNi 1 2.9\nN 2 1.9 1 45\nN 2 1.9 1 45 3 156\nO 2 1.8 3 100 4 -99", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [N][Re]([N])([N])[N].[O].[O].[O].[O]\nNi (1b) [N][Ni]([O])([O])([N])([N])[N]\nO (1b) [Ni]O[Ni]([N])([N])([N])[N]\nN (2c) [O][Ni][N]([Ni][O])([Re])[Re]", "cif_p1": "data_ReNiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReNiN2O\n_chemical_formula_sum 'Re1 Ni1 N2 O1'\n_cell_volume 51.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.16 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "N2NiORe", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nRe\n0.16 0.00 0.00\nNi\n0.50 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.279, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15899", "zmatrix": "Sc\nIr 1 3.2\nN 2 2.0 1 44\nN 2 2.0 1 44 3 163\nN 2 1.8 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Ir][N][Ir]([N])([N])([N])[N]\nIr (1b) [N][Ir]([N])([N])([N])([N])[N]\nN (2c) [N][Ir][N]([Ir][N])([Sc])[Sc]", "cif_p1": "data_ScIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScIrN3\n_chemical_formula_sum 'Sc1 Ir1 N3'\n_cell_volume 61.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.15 0.0 0.0 1.0\n Ir Ir1 1 0.54 0.5 0.5 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "IrN3Sc", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.15 0.00 0.00\nIr\n0.54 0.50 0.50\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.29900000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15902", "zmatrix": "Y\nAs 1 3.8\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[As]\nY (1b) [O][Y]([O])([O])([O])([O])[O]\nO (1b) [Y]O[Y]\nO (2c) [Y]O[Y]", "cif_p1": "data_YAsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAsO3\n_chemical_formula_sum 'Y1 As1 O3'\n_cell_volume 80.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsO3Y", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nY\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5609999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15907", "zmatrix": "V\nW 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[V]\nW (1b) [N][W]([O])([O])([N])([N])[N]\nO (1b) [W]O[W]\nN (2c) [W][N][W]", "cif_p1": "data_VWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VWN2O\n_chemical_formula_sum 'V1 W1 N2 O1'\n_cell_volume 62.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n W W1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OVW", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.00 0.00 0.00\nW\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.281, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15917", "zmatrix": "Al\nRe 1 3.2\nO 1 1.8 2 55\nO 1 1.8 2 55 3 120\nO 1 1.8 2 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O][Re]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Al]O[Al]\nAl (1b) [O][Al]([O])([O])([O])([O])[O]\nO (2c) [Al]O[Al]", "cif_p1": "data_AlReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlReO3\n_chemical_formula_sum 'Al1 Re1 O3'\n_cell_volume 50.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlO3Re", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nAl\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7510000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15918", "zmatrix": "Pt\nPb 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Pb].[Pb]\nN (1c) [Pb][N][Pb]\nPb (1d) [N][Pb](F)(F)[O].[N].[O]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_PtPbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtPbNOF\n_chemical_formula_sum 'Pt1 Pb1 N1 O1 F1'\n_cell_volume 85.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPbPt", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nPt\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9220000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15925", "zmatrix": "In\nAs 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[As]\nN (1b) [In][N][In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [N][In]([O])[N].[O].[O].[O]", "cif_p1": "data_InAsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAsNO2\n_chemical_formula_sum 'In1 As1 N1 O2'\n_cell_volume 71.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsInNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.097, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15927", "zmatrix": "Mn\nCo 1 2.7\nN 2 1.9 1 46\nN 2 1.9 1 46 3 159\nO 1 1.7 3 103 4 -102", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N][Co]([N])([N])[N]\nO (1b) [Mn]O[Mn]\nMn (1b) [N][Mn]([O])([O])([N])([N])[N]\nN (2c) [O][Mn][N]([Mn][O])([Co])[Co]", "cif_p1": "data_MnCoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCoN2O\n_chemical_formula_sum 'Mn1 Co1 N2 O1'\n_cell_volume 52.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.34 0.5 0.5 1.0\n Co Co0 1 0.25 0.0 0.0 1.0\n N N2 1 0.23 0.0 0.5 1.0\n N N3 1 0.23 0.5 0.0 1.0\n O O4 1 0.8 0.5 0.5 1.0\n", "composition": "CoMnN2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMn\n0.34 0.50 0.50\nCo\n0.25 0.00 0.00\nN\n0.23 0.00 0.50\nN\n0.23 0.50 0.00\nO\n0.80 0.50 0.50", "composition_energy": 0.225, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15935", "zmatrix": "Ta\nBi 1 3.6\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nO 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta]\nO (2c) [Ta]O[Ta]", "cif_p1": "data_TaBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaBiO3\n_chemical_formula_sum 'Ta1 Bi1 O3'\n_cell_volume 70.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiO3Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7790000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15945", "zmatrix": "Sr\nAl 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 90 2 -45\nF 1 2.3 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Sr].[Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [O][Sr][O].[O].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrAlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAlO2F\n_chemical_formula_sum 'Sr1 Al1 O2 F1'\n_cell_volume 99.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFO2Sr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.50 0.50 0.50\nAl\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9100000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15947", "zmatrix": "Ba\nB 1 3.7\nO 2 2.0 1 48\nO 2 1.3 3 103 1 133\nF 2 2.0 4 104 1 45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) F[Ba]F.[O].[O].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) [Ba]1[B][Ba][B]1.F[Ba].[Ba]\nO (1c) [B][Ba][B].F[Ba]F.F[Ba]F.[O].[Ba]\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_BaBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaBO2F\n_chemical_formula_sum 'Ba1 B1 O2 F1'\n_cell_volume 63.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n B B1 1 0.6 0.5 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "BBaFO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBa\n0.00 0.00 0.00\nB\n0.60 0.50 0.50\nO\n0.48 0.50 0.00\nO\n0.94 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.7140000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15948", "zmatrix": "Ta\nCo 1 2.9\nS 2 2.2 1 58\nO 2 2.0 1 45 3 -131\nO 2 2.1 3 64 4 93", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([S])([S])[O]\nS (1b) [O][Co]12[Ta]3S42([Ta]1[Co]34[O])([Ta])[Ta]\nO (1c) [O][Co@]12O[Co@]([Ta]1)([Ta]2)[O]\nO (1d) [O][Co](O[Co]([S])[S])[O]\nCo (1d) [O][Co]([S])([S])([O])([O])[O]", "cif_p1": "data_TaCoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCoSO2\n_chemical_formula_sum 'Ta1 Co1 S1 O2'\n_cell_volume 64.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.76 0.0 0.0 1.0\n Co Co1 1 0.59 0.5 0.5 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "CoO2STa", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.76 0.00 0.00\nCo\n0.59 0.50 0.50\nS\n0.35 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.489, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15951", "zmatrix": "Rb\nHf 1 3.9\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hf]\nF (1b) F[Rb].[Rb]\nN (1c) [Rb][N][Rb]\nRb (1d) [O][Rb].[N].[N].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbHfNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbHfNOF\n_chemical_formula_sum 'Rb1 Hf1 N1 O1 F1'\n_cell_volume 91.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Hf Hf0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfNORb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nRb\n0.51 0.50 0.50\nHf\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.291, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15952", "zmatrix": "Ge\nW 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nW (1b) [O][W]([O])([O])([O])([O])[O]\nO (1b) [W]O[W]\nO (2c) [W]O[W]", "cif_p1": "data_GeWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeWO3\n_chemical_formula_sum 'Ge1 W1 O3'\n_cell_volume 64.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeO3W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGe\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6260000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15955", "zmatrix": "V\nBi 1 3.7\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[V]\nN (1b) [Bi][N][Bi]\nO (1c) [Bi]O[Bi]\nO (1d) [Bi]O[Bi]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_VBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VBiNO2\n_chemical_formula_sum 'V1 Bi1 N1 O2'\n_cell_volume 75.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Bi Bi1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiNO2V", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nV\n0.00 0.00 0.00\nBi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7230000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15957", "zmatrix": "Zr\nIn 1 4.1\nS 1 2.5 2 41\nO 1 2.3 3 89 2 -30\nO 1 1.9 4 92 3 114", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [S][In][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Zr]S([Zr][O])([In])[In]\nO (1c) [Zr]O[Zr].[In].[In]\nO (1d) O=[Zr]\nZr (1d) [O][Zr]([S])([S])([O])[O]", "cif_p1": "data_ZrInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrInSO2\n_chemical_formula_sum 'Zr1 In1 S1 O2'\n_cell_volume 93.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.58 0.5 0.5 1.0\n In In0 1 0.01 0.0 0.0 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "InO2SZr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nZr\n0.58 0.50 0.50\nIn\n0.01 0.00 0.00\nS\n0.35 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.062, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15961", "zmatrix": "Tl\nW 1 3.7\nN 2 2.1 1 55\nN 2 2.1 1 55 3 -120\nO 1 2.1 3 45 4 -55", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])[N]\nTl (1b) [O][Tl][O]\nO (1b) [Tl]O[Tl].[N].[N].[N].[N]\nN (2c) [W][N][W].[O].[O]", "cif_p1": "data_TlWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlWN2O\n_chemical_formula_sum 'Tl1 W1 N2 O1'\n_cell_volume 75.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.09 0.5 0.5 1.0\n W W0 1 0.59 0.0 0.0 1.0\n N N2 1 0.59 0.0 0.5 1.0\n N N3 1 0.59 0.5 0.0 1.0\n O O4 1 0.59 0.5 0.5 1.0\n", "composition": "N2OTlW", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.09 0.50 0.50\nW\n0.59 0.00 0.00\nN\n0.59 0.00 0.50\nN\n0.59 0.50 0.00\nO\n0.59 0.50 0.50", "composition_energy": 0.9450000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15964", "zmatrix": "Sc\nSb 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Sb]\nSc (1b) [N][Sc]([O])([O])([N])([N])[N]\nO (1b) [Sc]O[Sc]\nN (2c) [Sc][N][Sc]", "cif_p1": "data_ScSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSbN2O\n_chemical_formula_sum 'Sc1 Sb1 N2 O1'\n_cell_volume 70.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OSbSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6660000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15966", "zmatrix": "Na\nSr 1 4.1\nN 2 2.5 1 37\nN 2 2.5 1 37 3 178\nO 1 2.1 4 56 3 -61", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[Na].[Na].[Na].[Na]\nO (1b) [Na]O[Na].[N].[N].[N].[N]\nNa (1b) [O][Na].[N].[N].[N].[N].[O]\nN (2c) [Na]O[Sr][N][Sr].[O][Na]", "cif_p1": "data_NaSrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaSrN2O\n_chemical_formula_sum 'Na1 Sr1 N2 O1'\n_cell_volume 74.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.72 0.5 0.5 1.0\n Sr Sr0 1 0.07 0.0 0.0 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.23 0.5 0.5 1.0\n", "composition": "N2NaOSr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.72 0.50 0.50\nSr\n0.07 0.00 0.00\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.23 0.50 0.50", "composition_energy": 0.463, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15970", "zmatrix": "Ir\nPt 1 3.1\nS 2 3.3 1 75\nO 2 2.1 1 44 3 117\nO 2 2.0 3 40 4 -96", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O][Ir]([S])([S])[O]\nS (1b) [O][Pt@]12[Ir]3[S@]42[Ir]1[Pt@@]34[O]\nO (1c) [O][Pt]O[Pt][O].[Ir].[Ir]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]\nO (1d) [Pt]O[Pt]([S])[S]", "cif_p1": "data_IrPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPtSO2\n_chemical_formula_sum 'Ir1 Pt1 S1 O2'\n_cell_volume 75.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.12 0.0 0.0 1.0\n Pt Pt1 1 0.29 0.5 0.5 1.0\n S S2 1 0.88 0.0 0.5 1.0\n O O3 1 0.21 0.5 0.0 1.0\n O O4 1 0.76 0.5 0.5 1.0\n", "composition": "IrO2PtS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIr\n0.12 0.00 0.00\nPt\n0.29 0.50 0.50\nS\n0.88 0.00 0.50\nO\n0.21 0.50 0.00\nO\n0.76 0.50 0.50", "composition_energy": 0.547, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15971", "zmatrix": "Ba\nSb 1 4.0\nO 2 2.3 1 54\nO 2 2.0 3 91 1 135\nF 2 2.3 4 92 1 45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Sb].[Sb]\nO (1c) [Sb]O[Sb]\nSb (1d) [O][Sb]([O])[O].[O].[F].[F]\nO (1d) [O][Sb].[Sb]", "cif_p1": "data_BaSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSbO2F\n_chemical_formula_sum 'Ba1 Sb1 O2 F1'\n_cell_volume 94.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.01 0.0 0.0 1.0\n Sb Sb1 1 0.52 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFO2Sb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.01 0.00 0.00\nSb\n0.52 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9830000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-15974", "zmatrix": "Ta\nAs 1 3.1\nN 2 2.0 1 45\nN 2 2.0 1 45 3 157\nO 2 1.8 3 102 4 -101", "atoms_params": {}, "local_env": "P4mm\nTa (1a) [N][Ta]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [O][As][N]([As][O])([Ta])[Ta]", "cif_p1": "data_TaAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaAsN2O\n_chemical_formula_sum 'Ta1 As1 N2 O1'\n_cell_volume 58.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.16 0.0 0.0 1.0\n As As1 1 0.52 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AsN2OTa", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTa\n0.16 0.00 0.00\nAs\n0.52 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.5880000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15980", "zmatrix": "In\nAu 1 3.3\nN 2 2.2 1 42\nN 2 2.2 1 42 3 174\nN 2 2.2 4 72 3 -73", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N][In]([N])[N].[N].[N].[N].[N].[N]\nN (1b) [Au][N][Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([N])([N])([N])([N])[N]\nN (2c) [N][Au][N]([Au][N])([In])[In]", "cif_p1": "data_InAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InAuN3\n_chemical_formula_sum 'In1 Au1 N3'\n_cell_volume 73.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.18 0.0 0.0 1.0\n Au Au1 1 0.54 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "AuInN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.18 0.00 0.00\nAu\n0.54 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.845, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15981", "zmatrix": "Hf\nTe 1 3.3\nN 1 2.2 2 44\nN 1 2.2 2 44 3 166\nO 1 1.9 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nTe (1a) [N][Te][N].[N].[N].[O].[O].[O].[O]\nO (1b) [Hf]O[Hf]\nHf (1b) [N][Hf]([O])([O])([N])([N])[N]\nN (2c) [O][Hf][N]([Hf][O])([Te])[Te]", "cif_p1": "data_HfTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTeN2O\n_chemical_formula_sum 'Hf1 Te1 N2 O1'\n_cell_volume 74.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.17 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "HfN2OTe", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nTe\n0.17 0.00 0.00\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.6680000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15983", "zmatrix": "Na\nOs 1 3.3\nN 2 2.0 1 53\nN 2 2.0 1 53 3 125\nO 1 2.0 3 50 4 57", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N]\nO (1b) [Na]O[Na].[N].[N].[N].[N]\nNa (1b) [O][Na].[N].[N].[N].[N].[O]\nN (2c) [Os][N][Os].[O][Na].[O][Na]", "cif_p1": "data_NaOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaOsN2O\n_chemical_formula_sum 'Na1 Os1 N2 O1'\n_cell_volume 64.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.62 0.5 0.5 1.0\n Os Os0 1 0.2 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n N N3 1 0.2 0.5 0.0 1.0\n O O4 1 0.12 0.5 0.5 1.0\n", "composition": "N2NaOOs", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNa\n0.62 0.50 0.50\nOs\n0.20 0.00 0.00\nN\n0.20 0.00 0.50\nN\n0.20 0.50 0.00\nO\n0.12 0.50 0.50", "composition_energy": 0.265, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-15996", "zmatrix": "Ti\nGe 1 3.0\nO 2 2.0 1 46\nO 2 2.0 1 46 3 -153\nO 2 1.8 3 99 4 99", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [O][Ti]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Ge]O[Ge]\nGe (1b) [O][Ge]([O])([O])[O].[O].[O]\nO (2c) [O][Ge@]12O[Ge@]([Ti]1)([Ti]2)[O]", "cif_p1": "data_TiGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGeO3\n_chemical_formula_sum 'Ti1 Ge1 O3'\n_cell_volume 57.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.87 0.0 0.0 1.0\n Ge Ge1 1 0.53 0.5 0.5 1.0\n O O2 1 0.61 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "GeO3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.87 0.00 0.00\nGe\n0.53 0.50 0.50\nO\n0.61 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.5760000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16007", "zmatrix": "K\nK 1 4.2\nO 2 2.4 1 54\nO 2 2.4 1 54 3 121\nO 2 2.4 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nK (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[K]\nO (1b) [K]O[K]\nK (1b) [O][K].[O].[O].[O].[O].[O]\nO (2c) [K]O[K]", "cif_p1": "data_K2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.89\n_cell_length_b 4.89\n_cell_length_c 4.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural K2O3\n_chemical_formula_sum 'K2 O3'\n_cell_volume 116.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n K K1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "K2O3", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nK\n0.00 0.00 0.00\nK\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.25, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16016", "zmatrix": "Ba\nW 1 3.7\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[W].[W]\nN (1c) [W][N][W]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_BaWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaWNOF\n_chemical_formula_sum 'Ba1 W1 N1 O1 F1'\n_cell_volume 74.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFNOW", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBa\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6100000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16019", "zmatrix": "Zr\nTl 1 3.8\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nN 1 2.2 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Tl]\nZr (1b) [N][Zr]([N])([N])([N])([N])[N]\nN (3c) [Zr][N][Zr]", "cif_p1": "data_ZrTlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTlN3\n_chemical_formula_sum 'Zr1 Tl1 N3'\n_cell_volume 84.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3TlZr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nZr\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.956, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16022", "zmatrix": "Sr\nSr 1 4.0\nN 2 2.3 1 55\nO 2 2.3 1 55 3 120\nO 2 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sr]\nN (1b) [Sr][N][Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [N][Sr][O].[N].[O].[O].[O]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_Sr2NO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sr2NO2\n_chemical_formula_sum 'Sr2 N1 O2'\n_cell_volume 97.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Sr Sr1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2Sr2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.00 0.00 0.00\nSr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.659, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16031", "zmatrix": "Rb\nAg 1 3.6\nN 2 2.2 1 60\nO 2 2.2 3 89 1 55\nO 2 2.2 3 80 4 81", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [N][Rb].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Ag][N]([Ag][O])([Rb])[Rb]\nO (1c) [O][Ag]O[Ag]O[Rb].[Rb]\nO (1d) [Ag]O[Ag]([O])([O])([N])[N]\nAg (1d) [N][Ag]([O])([O])([O])([O])[N]", "cif_p1": "data_RbAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgNO2\n_chemical_formula_sum 'Rb1 Ag1 N1 O2'\n_cell_volume 76.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.99 0.0 0.0 1.0\n Ag Ag1 1 0.54 0.5 0.5 1.0\n N N2 1 0.46 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AgNO2Rb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRb\n0.99 0.00 0.00\nAg\n0.54 0.50 0.50\nN\n0.46 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.265, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16035", "zmatrix": "V\nAs 1 3.2\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N][V]([N])([N])[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [As][N][As]\nO (1c) [As]O[As]\nO (1d) [As]O[As]\nAs (1d) [O][As]([O])[O].[N].[N].[O]", "cif_p1": "data_VAsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAsNO2\n_chemical_formula_sum 'V1 As1 N1 O2'\n_cell_volume 52.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsNO2V", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nV\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.514, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16037", "zmatrix": "Zn\nOs 1 3.0\nN 2 2.0 1 46\nO 2 2.1 3 85 1 68\nF 2 2.1 1 54 3 137", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N][Zn][N].[O].[O].[O].[O].[F].[F]\nF (1b) [O][Os]1[Zn][Os]([Zn]1)([O])F\nN (1c) [O][Os][N]([Os][O])([Zn])[Zn]\nOs (1d) [N][Os](F)(F)([O])([O])[N]\nO (1d) [Os]O[Os](F)F", "cif_p1": "data_ZnOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnOsNOF\n_chemical_formula_sum 'Zn1 Os1 N1 O1 F1'\n_cell_volume 66.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.73 0.0 0.0 1.0\n Os Os1 1 0.48 0.5 0.5 1.0\n N N3 1 0.52 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.38 0.0 0.5 1.0\n", "composition": "FNOOsZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZn\n0.73 0.00 0.00\nOs\n0.48 0.50 0.50\nN\n0.52 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.38 0.00 0.50", "composition_energy": 0.34, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16038", "zmatrix": "Na\nCr 1 3.3\nN 2 1.9 1 54\nN 2 1.9 1 54 3 121\nN 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [N][Na].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Cr][N][Cr]\nCr (1b) [N][Cr]([N])([N])([N])([N])[N]\nN (2c) [Cr][N][Cr]", "cif_p1": "data_NaCrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCrN3\n_chemical_formula_sum 'Na1 Cr1 N3'\n_cell_volume 54.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CrN3Na", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNa\n0.00 0.00 0.00\nCr\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.252, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16044", "zmatrix": "Tl\nRe 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Tl]\nRe (1b) [N][Re]([O])([O])([N])([N])[N]\nO (1b) [Re]O[Re]\nN (2c) [Re][N][Re]", "cif_p1": "data_TlReN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlReN2O\n_chemical_formula_sum 'Tl1 Re1 N2 O1'\n_cell_volume 62.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OReTl", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTl\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.944, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16048", "zmatrix": "Li\nCd 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) [Li]F.[Li]\nN (1c) [Li][N][Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[F].[F]", "cif_p1": "data_LiCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCdNOF\n_chemical_formula_sum 'Li1 Cd1 N1 O1 F1'\n_cell_volume 60.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFLiNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLi\n0.51 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.432, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16055", "zmatrix": "Li\nCu 1 3.1\nN 1 1.8 2 54\nN 1 1.8 2 54 3 121\nO 1 1.8 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cu]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.61\n_cell_length_b 3.61\n_cell_length_c 3.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuN2O\n_chemical_formula_sum 'Li1 Cu1 N2 O1'\n_cell_volume 47.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CuLiN2O", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nLi\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.228, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16060", "zmatrix": "K\nIn 1 3.7\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nIn (1a) [O][In]([O])[O].[O].[O].[O]\nK (1b) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [In]O[In]", "cif_p1": "data_KInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KInO3\n_chemical_formula_sum 'K1 In1 O3'\n_cell_volume 79.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InKO3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8140000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16072", "zmatrix": "V\nPd 1 3.0\nN 1 2.0 2 44\nO 1 2.0 2 46 3 163\nO 1 1.7 4 98 3 103", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N][Pd]([O])([O])[N]\nN (1b) [O][V][N]([V][O])([Pd])[Pd]\nO (1c) [O][V@]12O[V@]([Pd]1)([Pd]2)[O]\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VPdNO2\n_chemical_formula_sum 'V1 Pd1 N1 O2'\n_cell_volume 60.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.2 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "NO2PdV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.51 0.50 0.50\nPd\n0.20 0.00 0.00\nN\n0.39 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.253, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16075", "zmatrix": "Be\nCo 1 2.7\nN 1 1.8 2 46\nO 1 1.9 2 45 3 167\nO 2 1.7 4 102 3 105", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [N][Be][N].[O].[O]\nN (1b) [O][Co][N]([Co][O])([Be])[Be]\nO (1c) [Be]O[Be].[O][Co].[O][Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co]([O])([O])([O])([O])[N]", "cif_p1": "data_BeCoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCoNO2\n_chemical_formula_sum 'Be1 Co1 N1 O2'\n_cell_volume 50.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.35 0.0 0.0 1.0\n Co Co1 1 0.51 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BeCoNO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nBe\n0.35 0.00 0.00\nCo\n0.51 0.50 0.50\nN\n0.37 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.28800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16084", "zmatrix": "Ir\nPt 1 3.4\nN 1 2.0 2 55\nN 1 2.0 3 90 2 -45\nO 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nPt (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pt]\nO (1c) [Ir]O[Ir]\nIr (1d) [N][Ir]([O])([O])([N])([N])[N]\nN (2e) [Ir][N][Ir]", "cif_p1": "data_IrPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPtN2O\n_chemical_formula_sum 'Ir1 Pt1 N2 O1'\n_cell_volume 59.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrN2OPt", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIr\n0.50 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.35100000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16087", "zmatrix": "Ba\nMg 1 4.0\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nO (1b) [Ba]O[Ba]\nBa (1b) [O][Ba][O].[O].[O].[O].[O]\nO (2c) [Ba]O[Ba]", "cif_p1": "data_BaMgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.64\n_cell_length_b 4.64\n_cell_length_c 4.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaMgO3\n_chemical_formula_sum 'Ba1 Mg1 O3'\n_cell_volume 99.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaMgO3", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.655, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16093", "zmatrix": "Mn\nRe 1 3.3\nN 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N][Re]([N])([N])[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Mn][N][Mn]\nO (1c) [Mn]O[Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]", "cif_p1": "data_MnReNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnReNO2\n_chemical_formula_sum 'Mn1 Re1 N1 O2'\n_cell_volume 52.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnNO2Re", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.268, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16094", "zmatrix": "Ti\nRu 1 3.4\nO 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ru]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (1b) [Ti]O[Ti]\nO (2c) [Ti]O[Ti]", "cif_p1": "data_TiRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiRuO3\n_chemical_formula_sum 'Ti1 Ru1 O3'\n_cell_volume 57.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RuTi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.253, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16098", "zmatrix": "Na\nPb 1 3.6\nS 2 2.6 1 70\nO 2 2.3 1 45 3 -119\nO 2 2.4 3 61 4 99", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Pb]S([Pb][O])([Na])[Na]\nO (1c) [O][Pb]O[Pb][O].[Na].[Na]\nO (1d) [O][Pb](O[Pb]([S])[S])[O]\nPb (1d) [O][Pb]([O])([O])[O].[S].[S]", "cif_p1": "data_NaPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaPbSO2\n_chemical_formula_sum 'Na1 Pb1 S1 O2'\n_cell_volume 97.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.89 0.0 0.0 1.0\n Pb Pb1 1 0.54 0.5 0.5 1.0\n S S2 1 0.26 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "NaO2PbS", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nNa\n0.89 0.00 0.00\nPb\n0.54 0.50 0.50\nS\n0.26 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 1.0870000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16103", "zmatrix": "Sr\nIn 1 3.5\nO 2 2.4 1 45\nO 2 2.4 1 45 3 161\nO 1 2.3 3 112 4 -111", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [O][In]([O])[O].[O]\nO (1b) [O][Sr]O[Sr].[O].[O].[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (2c) [In]O[In]([Sr][O])[Sr][O]", "cif_p1": "data_SrInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrInO3\n_chemical_formula_sum 'Sr1 In1 O3'\n_cell_volume 101.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.49 0.5 0.5 1.0\n In In0 1 0.21 0.0 0.0 1.0\n O O2 1 0.29 0.0 0.5 1.0\n O O3 1 0.29 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "InO3Sr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.49 0.50 0.50\nIn\n0.21 0.00 0.00\nO\n0.29 0.00 0.50\nO\n0.29 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.014, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16107", "zmatrix": "La\nIr 1 3.4\nN 2 2.2 1 50\nO 2 2.2 1 44 3 151\nO 1 2.2 3 58 4 72", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N][Ir]([O])([O])[N]\nN (1b) [O][La][N]([La][O])([Ir])[Ir]\nO (1c) [O][La][La][O].[Ir]O[Ir]\nO (1d) [La]O[La]([O])([O])([N])[N]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LaIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaIrNO2\n_chemical_formula_sum 'La1 Ir1 N1 O2'\n_cell_volume 84.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.57 0.5 0.5 1.0\n Ir Ir0 1 0.28 0.0 0.0 1.0\n N N2 1 0.26 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "IrLaNO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.57 0.50 0.50\nIr\n0.28 0.00 0.00\nN\n0.26 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 0.279, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16109", "zmatrix": "Li\nSc 1 3.0\nO 1 1.9 2 48\nO 1 1.9 2 48 3 -145\nO 1 1.8 3 97 4 97", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [O][Sc]([O])([O])([O])([O])[O].[O].[O]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) O1[Sc]2[Sc]1O2.[Li]O[Li]", "cif_p1": "data_LiScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScO3\n_chemical_formula_sum 'Li1 Sc1 O3'\n_cell_volume 50.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Sc Sc0 1 0.88 0.0 0.0 1.0\n O O2 1 0.57 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "LiO3Sc", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.51 0.50 0.50\nSc\n0.88 0.00 0.00\nO\n0.57 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.22399999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16111", "zmatrix": "Ba\nCa 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[Ba].[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[F].[F]", "cif_p1": "data_BaCaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.87\n_cell_length_b 4.87\n_cell_length_c 4.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCaO2F\n_chemical_formula_sum 'Ba1 Ca1 O2 F1'\n_cell_volume 115.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Ca Ca0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaCaFO2", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.50 0.50 0.50\nCa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.772, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16121", "zmatrix": "Rb\nTa 1 3.7\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1c) F[Ta].[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (2e) [Ta]O[Ta]", "cif_p1": "data_RbTaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTaO2F\n_chemical_formula_sum 'Rb1 Ta1 O2 F1'\n_cell_volume 74.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2RbTa", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRb\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.291, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16123", "zmatrix": "Be\nSb 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nO (1b) [Sb]O[Sb]\nN (2c) [Sb][N][Sb]", "cif_p1": "data_BeSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeSbN2O\n_chemical_formula_sum 'Be1 Sb1 N2 O1'\n_cell_volume 62.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeN2OSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBe\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.732, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16124", "zmatrix": "Fe\nOs 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nFe (1a) [O][Fe]([O])([O])([O])([O])[O]\nOs (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Os]\nO (3d) [Fe]O[Fe]", "cif_p1": "data_FeOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeOsO3\n_chemical_formula_sum 'Fe1 Os1 O3'\n_cell_volume 53.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeO3Os", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nFe\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.22999999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16131", "zmatrix": "Hf\nTa 1 3.7\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ta]\nF (1b) F[Hf].[Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [O][Hf](F)(F)([O])([O])[O]", "cif_p1": "data_HfTaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTaO2F\n_chemical_formula_sum 'Hf1 Ta1 O2 F1'\n_cell_volume 74.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Ta Ta0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfO2Ta", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nTa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.323, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16134", "zmatrix": "Os\nRh 1 3.3\nS 1 2.3 2 71\nO 1 2.1 2 46 3 -118\nO 1 2.3 3 63 4 100", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O][Rh]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Os]S([Os][O])([Rh])[Rh]\nO (1c) [O][Os]O[Os][O].[Rh].[Rh]\nO (1d) [O][Os](O[Os]([S])[S])[O]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]", "cif_p1": "data_OsRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsRhSO2\n_chemical_formula_sum 'Os1 Rh1 S1 O2'\n_cell_volume 69.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.59 0.5 0.5 1.0\n Rh Rh0 1 0.98 0.0 0.0 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.68 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "O2OsRhS", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nOs\n0.59 0.50 0.50\nRh\n0.98 0.00 0.00\nS\n0.33 0.00 0.50\nO\n0.68 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.484, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16135", "zmatrix": "Fe\nFe 1 3.2\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nN (1b) [Fe][N][Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]", "cif_p1": "data_Fe2NO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2NO2\n_chemical_formula_sum 'Fe2 N1 O2'\n_cell_volume 51.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "Fe2NO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nFe\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.215, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16138", "zmatrix": "Tl\nGe 1 3.4\nO 1 2.3 2 42\nO 1 2.3 2 42 3 174\nO 1 2.2 4 72 3 -73", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nTl (1b) [O][Tl]([O])[O].[O].[O].[O]\nO (1b) [Tl]O[Tl]([O])[O].[O].[O]\nO (2c) [O][Tl]O[Tl][O].[Ge].[Ge]", "cif_p1": "data_TlGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlGeO3\n_chemical_formula_sum 'Tl1 Ge1 O3'\n_cell_volume 79.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.54 0.5 0.5 1.0\n Ge Ge0 1 0.17 0.0 0.0 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "GeO3Tl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.54 0.50 0.50\nGe\n0.17 0.00 0.00\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 1.2390000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16144", "zmatrix": "Ba\nSi 1 4.2\nO 1 2.4 2 54\nO 1 2.4 3 89 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Ba].[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[F].[F]", "cif_p1": "data_BaSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.88\n_cell_length_b 4.88\n_cell_length_c 4.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSiO2F\n_chemical_formula_sum 'Ba1 Si1 O2 F1'\n_cell_volume 116.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFO2Si", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6693786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16145", "zmatrix": "Sr\nW 1 3.8\nN 2 2.2 1 55\nN 2 2.2 1 55 3 120\nN 1 2.2 3 45 4 55", "atoms_params": {}, "local_env": "P4/mmm\nW (1a) [N][W]([N])([N])[N]\nN (1c) [N][Sr][N][Sr].[N].[N].[N]\nSr (1d) [N][Sr][N]\nN (2f) [W][N][W].[N].[N]", "cif_p1": "data_SrWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrWN3\n_chemical_formula_sum 'Sr1 W1 N3'\n_cell_volume 81.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.71 0.5 0.5 1.0\n W W0 1 0.22 0.0 0.0 1.0\n N N2 1 0.21 0.0 0.5 1.0\n N N3 1 0.21 0.5 0.0 1.0\n N N4 1 0.21 0.5 0.5 1.0\n", "composition": "N3SrW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.71 0.50 0.50\nW\n0.22 0.00 0.00\nN\n0.21 0.00 0.50\nN\n0.21 0.50 0.00\nN\n0.21 0.50 0.50", "composition_energy": 0.509, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16148", "zmatrix": "Al\nSn 1 3.4\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Al].[Al]\nO (1c) [Al]O[Al]\nO (1d) [Al]O[Al]\nAl (1d) [O][Al](F)(F)([O])([O])[O]", "cif_p1": "data_AlSnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlSnO2F\n_chemical_formula_sum 'Al1 Sn1 O2 F1'\n_cell_volume 59.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFO2Sn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.2420000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16164", "zmatrix": "Al\nNi 1 2.7\nN 2 1.9 1 45\nO 1 1.9 2 45 3 -174\nO 1 1.9 4 92 3 -96", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N][Ni]([O])([O])[N]\nN (1b) [O][Al][N]([Al][O])([Ni])[Ni]\nO (1c) O1[Al]2[Ni][Al]1[Ni]2\nO (1d) [Al]O[Al]([N])[N]\nAl (1d) [N][Al]([O])([O])([O])([O])[N]", "cif_p1": "data_AlNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlNiNO2\n_chemical_formula_sum 'Al1 Ni1 N1 O2'\n_cell_volume 54.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.54 0.5 0.5 1.0\n Ni Ni0 1 0.65 0.0 0.0 1.0\n N N2 1 0.6 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "AlNNiO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.54 0.50 0.50\nNi\n0.65 0.00 0.00\nN\n0.60 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.7090000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16180", "zmatrix": "Ag\nOs 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ag]\nN (1b) [Os][N][Os]\nO (1c) [Os]O[Os]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_AgOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgOsNO2\n_chemical_formula_sum 'Ag1 Os1 N1 O2'\n_cell_volume 60.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgNO2Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAg\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.262, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16188", "zmatrix": "Cu\nPt 1 3.1\nN 1 2.1 2 44\nO 2 2.2 3 72 1 -79\nF 2 2.1 1 52 3 -158", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N][Cu][N].[F].[F]\nF (1b) [O][Pt]1[Cu][Pt]([Cu]1)([O])F\nN (1c) [O][Pt][N]([Pt][O])([Cu])[Cu]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [N][Pt](O[Pt](F)F)[N]", "cif_p1": "data_CuPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPtNOF\n_chemical_formula_sum 'Cu1 Pt1 N1 O1 F1'\n_cell_volume 70.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.27 0.0 0.0 1.0\n Pt Pt1 1 0.53 0.5 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.59 0.0 0.5 1.0\n", "composition": "CuFNOPt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCu\n0.27 0.00 0.00\nPt\n0.53 0.50 0.50\nN\n0.37 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.59 0.00 0.50", "composition_energy": 0.264, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16194", "zmatrix": "Zr\nTi 1 3.1\nN 2 2.1 1 44\nO 2 2.1 1 44 3 177\nO 1 1.9 4 104 3 104", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N][Ti]([O])([O])[N]\nN (1b) [O][Zr][N]([Zr][O])([Ti])[Ti]\nO (1c) [Ti]O[Ti].O=[Zr].O=[Zr]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]([O])([O])([N])[N]", "cif_p1": "data_ZrTiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrTiNO2\n_chemical_formula_sum 'Zr1 Ti1 N1 O2'\n_cell_volume 71.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.48 0.5 0.5 1.0\n Ti Ti0 1 0.25 0.0 0.0 1.0\n N N2 1 0.35 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "NO2TiZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.48 0.50 0.50\nTi\n0.25 0.00 0.00\nN\n0.35 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.275, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16195", "zmatrix": "Sr\nZr 1 3.9\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Zr]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [O][Sr][O].[N].[N].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrZrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZrNOF\n_chemical_formula_sum 'Sr1 Zr1 N1 O1 F1'\n_cell_volume 92.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Zr Zr0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSrZr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.50 0.50 0.50\nZr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.483, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16212", "zmatrix": "Zr\nCr 1 3.2\nN 2 1.9 1 55\nN 2 1.9 3 90 1 46\nN 2 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Cr][N][Cr]\nCr (1b) [N][Cr]([N])([N])([N])([N])[N]\nN (2c) [Cr][N][Cr]", "cif_p1": "data_ZrCrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCrN3\n_chemical_formula_sum 'Zr1 Cr1 N3'\n_cell_volume 51.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 1.0 0.0 0.0 1.0\n Cr Cr1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CrN3Zr", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nZr\n1.00 0.00 0.00\nCr\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29100000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16213", "zmatrix": "Co\nSi 1 3.1\nN 2 1.8 1 55\nO 2 1.8 1 55 3 120\nF 2 1.8 1 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Si].[Si]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si](F)(F)([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_CoSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 3.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSiNOF\n_chemical_formula_sum 'Co1 Si1 N1 O1 F1'\n_cell_volume 48.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFNOSi", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCo\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.32837864077669904, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16221", "zmatrix": "Ca\nBe 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [N][Ca][O].[N].[O].[F].[F]", "cif_p1": "data_CaBeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBeNOF\n_chemical_formula_sum 'Ca1 Be1 N1 O1 F1'\n_cell_volume 83.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeCaFNO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nBe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.502, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16228", "zmatrix": "Sr\nNb 1 3.5\nN 2 2.2 1 52\nO 2 2.3 1 43 3 147\nO 1 2.2 3 53 4 69", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb]([O])([O])[N]\nN (1b) [O][Sr][N]([Sr][O])([Nb])[Nb]\nO (1c) [Nb]O[Nb].O=[Sr].O=[Sr]\nO (1d) [O][Sr]O[Sr].[N].[N].[O]\nSr (1d) [O][Sr][O].[N].[N].[O].[O]", "cif_p1": "data_SrNbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrNbNO2\n_chemical_formula_sum 'Sr1 Nb1 N1 O2'\n_cell_volume 82.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.6 0.5 0.5 1.0\n Nb Nb0 1 0.23 0.0 0.0 1.0\n N N2 1 0.22 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n", "composition": "NNbO2Sr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.60 0.50 0.50\nNb\n0.23 0.00 0.00\nN\n0.22 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.09 0.50 0.50", "composition_energy": 0.483, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16229", "zmatrix": "La\nZr 1 3.5\nN 2 2.2 1 47\nN 2 2.2 1 47 3 146\nO 2 2.0 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [N][La]([O])([O])([O])([O])([N])([N])[N].[N].[N].[N].[N]\nZr (1b) [N][Zr]([O])([O])([N])([N])[N]\nO (1b) [Zr]O[Zr]\nN (2c) [La][N]12[Zr]O[La]2O[Zr]1", "cif_p1": "data_LaZrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaZrN2O\n_chemical_formula_sum 'La1 Zr1 N2 O1'\n_cell_volume 77.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.1 0.0 0.0 1.0\n Zr Zr1 1 0.53 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "LaN2OZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLa\n0.10 0.00 0.00\nZr\n0.53 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16236", "zmatrix": "Hf\nAu 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nN (1b) [Hf][N][Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_HfAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAuNO2\n_chemical_formula_sum 'Hf1 Au1 N1 O2'\n_cell_volume 74.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuHfNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.3, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16239", "zmatrix": "Co\nMo 1 3.0\nN 1 1.9 2 47\nN 1 1.9 2 47 3 149\nO 1 1.8 3 99 4 -98", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Co]O[Co]\nCo (1b) [N][Co]([O])([O])([N])([N])[N]\nN (2c) [O][Co][N]([Co][O])([Mo])[Mo]", "cif_p1": "data_CoMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoMoN2O\n_chemical_formula_sum 'Co1 Mo1 N2 O1'\n_cell_volume 50.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Mo Mo0 1 0.12 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "CoMoN2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCo\n0.50 0.50 0.50\nMo\n0.12 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.268, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16240", "zmatrix": "Ti\nGa 1 3.0\nN 2 2.0 1 44\nN 2 2.0 1 44 3 170\nO 2 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti]([N])([N])[N]\nO (1b) [N][Ga]([N])[N].[O][Ga].[N]\nGa (1b) [N][Ga]([O])[N].[N].[N].[O]\nN (2c) [O][Ga][N]([Ga][O])([Ti])[Ti]", "cif_p1": "data_TiGaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGaN2O\n_chemical_formula_sum 'Ti1 Ga1 N2 O1'\n_cell_volume 60.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.22 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "GaN2OTi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.22 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.6300000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16241", "zmatrix": "Os\nW 1 3.5\nS 1 2.2 2 44\nO 1 2.2 2 43 3 165\nO 1 2.3 4 73 3 -77", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O][W]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Os]S([Os][O])([W])[W]\nO (1c) [O][Os]O[Os][O].[W].[W]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]\nO (1d) [Os]O[Os]([S])([S])([O])[O]", "cif_p1": "data_OsWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsWSO2\n_chemical_formula_sum 'Os1 W1 S1 O2'\n_cell_volume 79.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.55 0.5 0.5 1.0\n W W0 1 0.16 0.0 0.0 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2OsSW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nOs\n0.55 0.50 0.50\nW\n0.16 0.00 0.00\nS\n0.43 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.498, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16243", "zmatrix": "Ti\nCd 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 122\nN 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cd]\nTi (1b) [N][Ti]([N])([N])([N])([N])[N]\nN (1b) [Ti][N][Ti]\nN (2c) [N]1[Ti]2[Cd][Ti]1[Cd]2", "cif_p1": "data_TiCdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCdN3\n_chemical_formula_sum 'Ti1 Cd1 N3'\n_cell_volume 63.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.02 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CdN3Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.50 0.50 0.50\nCd\n0.02 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.452, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16245", "zmatrix": "Be\nRu 1 2.8\nN 1 1.8 2 48\nN 1 1.8 2 48 3 142\nN 1 1.7 3 95 4 -94", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])([N])([N])[N].[N].[N]\nN (1b) [Be][N][Be]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (2c) [Be][N]([Ru])([Ru])[Be]", "cif_p1": "data_BeRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.55\n_cell_length_c 3.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeRuN3\n_chemical_formula_sum 'Be1 Ru1 N3'\n_cell_volume 44.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.49 0.5 0.5 1.0\n Ru Ru0 1 0.13 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n N N4 1 0.96 0.5 0.5 1.0\n", "composition": "BeN3Ru", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.49 0.50 0.50\nRu\n0.13 0.00 0.00\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nN\n0.96 0.50 0.50", "composition_energy": 0.34800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16246", "zmatrix": "Si\nRu 1 3.1\nO 2 2.0 1 45\nO 2 2.0 1 45 3 162\nO 2 2.0 3 80 4 80", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [O][Si]([O])([O])[O].[O].[O].[O].[O]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]([O])([O])([O])[O]\nO (2c) [O][Ru]O[Ru][O].[Si].[Si]", "cif_p1": "data_SiRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRuO3\n_chemical_formula_sum 'Si1 Ru1 O3'\n_cell_volume 62.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.23 0.0 0.0 1.0\n Ru Ru1 1 0.53 0.5 0.5 1.0\n O O2 1 0.44 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O3RuSi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSi\n0.23 0.00 0.00\nRu\n0.53 0.50 0.50\nO\n0.44 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.371378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16251", "zmatrix": "Ag\nRu 1 3.7\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) F[Ag].[Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [O][Ag](F)(F)([O])([O])[O]", "cif_p1": "data_AgRuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgRuO2F\n_chemical_formula_sum 'Ag1 Ru1 O2 F1'\n_cell_volume 74.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFO2Ru", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.262, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16258", "zmatrix": "Na\nFe 1 3.3\nS 2 2.2 1 64\nO 2 2.1 1 53 3 -110\nO 2 2.4 3 70 4 87", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O][Na].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Fe]S([Fe][O])([Na])([Na])([Na])[Na]\nO (1c) [Na][Fe]O[Fe][Na]\nO (1d) [Fe]O[Fe]\nFe (1d) [O][Fe]([S])([S])([O])([O])[O]", "cif_p1": "data_NaFeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaFeSO2\n_chemical_formula_sum 'Na1 Fe1 S1 O2'\n_cell_volume 71.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.95 0.0 0.0 1.0\n Fe Fe1 1 0.59 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "FeNaO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.95 0.00 0.00\nFe\n0.59 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.437, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16261", "zmatrix": "Nb\nCr 1 3.6\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Nb].[Nb]\nO (1c) [Nb]O[Nb]\nO (1d) [Nb]O[Nb]\nNb (1d) [O][Nb](F)(F)([O])([O])[O]", "cif_p1": "data_NbCrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCrO2F\n_chemical_formula_sum 'Nb1 Cr1 O2 F1'\n_cell_volume 71.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.5 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNbO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.244, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16267", "zmatrix": "Ca\nAu 1 3.9\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca]F.[N].[N].[O].[F]", "cif_p1": "data_CaAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAuNOF\n_chemical_formula_sum 'Ca1 Au1 N1 O1 F1'\n_cell_volume 89.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuCaFNO", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.45599999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16284", "zmatrix": "Ba\nGa 1 3.5\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nGa (1a) [O][Ga]([O])[O].[O].[O].[O]\nBa (1b) [O][Ba][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Ga]O[Ga]", "cif_p1": "data_BaGaO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaGaO3\n_chemical_formula_sum 'Ba1 Ga1 O3'\n_cell_volume 68.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaGaO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9590000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16301", "zmatrix": "V\nCd 1 3.4\nN 1 2.0 2 50\nN 1 2.0 2 50 3 132\nO 1 1.8 3 96 4 -96", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N][Cd]([N])([N])[N].[N].[N].[N].[N].[O].[O].[O].[O]\nV (1b) [N][V]([O])([O])([N])([N])[N]\nO (1b) [V]O[V]\nN (2c) [O][V][N]([V][O])([Cd])[Cd]", "cif_p1": "data_VCdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCdN2O\n_chemical_formula_sum 'V1 Cd1 N2 O1'\n_cell_volume 58.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.52 0.5 0.5 1.0\n Cd Cd0 1 0.02 0.0 0.0 1.0\n N N2 1 0.46 0.0 0.5 1.0\n N N3 1 0.46 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CdN2OV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.52 0.50 0.50\nCd\n0.02 0.00 0.00\nN\n0.46 0.00 0.50\nN\n0.46 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.442, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16302", "zmatrix": "Bi\nTe 1 3.6\nN 2 2.3 1 46\nO 2 1.9 3 100 1 120\nF 2 2.3 4 79 1 45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N][Bi][N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Te]F.[O][Te].[Bi].[Bi].[Bi].[Bi]\nN (1c) [Te][N]([Bi])([Bi])[Te].[O].[O]\nTe (1d) [N][Te][O].[N].[O].[F].[F]\nO (1d) [O][Te]F.[F].[Te]", "cif_p1": "data_BiTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiTeNOF\n_chemical_formula_sum 'Bi1 Te1 N1 O1 F1'\n_cell_volume 87.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.07 0.0 0.0 1.0\n Te Te1 1 0.46 0.5 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n F F2 1 0.56 0.0 0.5 1.0\n", "composition": "BiFNOTe", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBi\n0.07 0.00 0.00\nTe\n0.46 0.50 0.50\nN\n0.37 0.50 0.00\nO\n0.89 0.50 0.50\nF\n0.56 0.00 0.50", "composition_energy": 1.0950000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16305", "zmatrix": "Mg\nSc 1 3.0\nO 1 2.0 2 46\nO 1 2.0 2 46 3 157\nO 1 2.0 3 81 4 81", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [O][Sc]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [O][Mg][O].O=[Mg].[O].[O]\nMg (1b) [O][Mg][O].[O].[O].[O].[O]\nO (2c) [O][Mg]O[Mg][O].[Sc].[Sc]", "cif_p1": "data_MgScO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgScO3\n_chemical_formula_sum 'Mg1 Sc1 O3'\n_cell_volume 59.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.52 0.5 0.5 1.0\n Sc Sc0 1 0.21 0.0 0.0 1.0\n O O2 1 0.45 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "MgO3Sc", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.52 0.50 0.50\nSc\n0.21 0.00 0.00\nO\n0.45 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.31, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16306", "zmatrix": "Ir\nPt 1 3.2\nO 2 2.2 1 43\nO 2 2.0 3 105 1 106\nF 2 2.1 4 77 1 45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O][Ir][O].[F].[F]\nF (1b) [O][Pt]1[Ir][Pt]([Ir]1)([O])F\nO (1c) [O][Pt]O[Pt][O].[Ir].[Ir]\nPt (1d) [O][Pt](F)(F)([O])([O])[O]\nO (1d) [O][Pt](O[Pt](F)F)[O]", "cif_p1": "data_IrPtO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrPtO2F\n_chemical_formula_sum 'Ir1 Pt1 O2 F1'\n_cell_volume 71.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.19 0.0 0.0 1.0\n Pt Pt1 1 0.48 0.5 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.59 0.0 0.5 1.0\n", "composition": "FIrO2Pt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIr\n0.19 0.00 0.00\nPt\n0.48 0.50 0.50\nO\n0.34 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.59 0.00 0.50", "composition_energy": 0.323, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16307", "zmatrix": "Li\nHf 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 -121\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Hf]O[Hf]\nHf (1b) [O][Hf]([O])([O])([O])([O])[O]\nO (2c) [Hf]O[Hf]", "cif_p1": "data_LiHfO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiHfO3\n_chemical_formula_sum 'Li1 Hf1 O3'\n_cell_volume 71.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 1.0 0.0 0.0 1.0\n Hf Hf1 1 0.51 0.5 0.5 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "HfLiO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLi\n1.00 0.00 0.00\nHf\n0.51 0.50 0.50\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.277, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16313", "zmatrix": "K\nOs 1 3.5\nN 2 2.0 1 53\nN 2 2.0 1 53 3 124\nN 2 1.9 3 93 4 -93", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N][K].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nOs (1b) [N][Os]([N])([N])([N])([N])[N]\nN (1b) [Os][N][Os]\nN (2c) [K][N]([Os])([Os])[K]", "cif_p1": "data_KOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KOsN3\n_chemical_formula_sum 'K1 Os1 N3'\n_cell_volume 62.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.01 0.0 0.0 1.0\n Os Os1 1 0.52 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "KN3Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nK\n0.01 0.00 0.00\nOs\n0.52 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.279, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16319", "zmatrix": "Rb\nBa 1 4.4\nS 1 2.6 2 54\nO 1 2.6 2 54 3 121\nO 1 2.6 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [S][Ba][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbBaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBaSO2\n_chemical_formula_sum 'Rb1 Ba1 S1 O2'\n_cell_volume 133.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Ba Ba0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO2RbS", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nRb\n0.51 0.50 0.50\nBa\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.798, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16320", "zmatrix": "Cu\nMo 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Mo].[Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [O][Mo](F)(F)([O])([O])[O]", "cif_p1": "data_CuMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuMoO2F\n_chemical_formula_sum 'Cu1 Mo1 O2 F1'\n_cell_volume 67.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFMoO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCu\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23099999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16323", "zmatrix": "Ba\nAg 1 4.1\nN 1 2.3 2 55\nN 1 2.3 3 90 2 -45\nN 1 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ag]\nN (1b) [Ba][N][Ba]\nBa (1b) [N][Ba][N].[N].[N].[N].[N]\nN (2c) [Ba][N][Ba]", "cif_p1": "data_BaAgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAgN3\n_chemical_formula_sum 'Ba1 Ag1 N3'\n_cell_volume 103.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AgBaN3", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.607, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16329", "zmatrix": "Ag\nAs 1 3.4\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ag]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_AgAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgAsN3\n_chemical_formula_sum 'Ag1 As1 N3'\n_cell_volume 57.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AgAsN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAg\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.552, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16330", "zmatrix": "Ni\nRh 1 3.0\nS 1 2.2 2 51\nO 1 2.1 2 45 3 150\nO 2 1.9 4 99 3 118", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O][Ni]([S])([S])[O]\nS (1b) [O][Rh@]12[Ni]3[S@]42[Ni]1[Rh@@]34[O]\nO (1c) [Ni]O[Ni].[O][Rh].[O][Rh]\nRh (1d) [O][Rh]([S])([S])([O])([O])[O]\nO (1d) [Rh]O[Rh]([S])[S]", "cif_p1": "data_NiRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiRhSO2\n_chemical_formula_sum 'Ni1 Rh1 S1 O2'\n_cell_volume 74.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.36 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n S S2 1 0.23 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "NiO2RhS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNi\n0.36 0.00 0.00\nRh\n0.50 0.50 0.50\nS\n0.23 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.462, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16336", "zmatrix": "Si\nW 1 3.6\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[W].[W]\nO (1c) [W]O[W]\nW (1d) [O][W](F)(F)([O])([O])[O]\nO (1d) [W]O[W]", "cif_p1": "data_SiWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiWO2F\n_chemical_formula_sum 'Si1 W1 O2 F1'\n_cell_volume 68.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SiW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSi\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.372378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16337", "zmatrix": "Cu\nGe 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Cu].[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu](F)(F)([O])([O])[O]", "cif_p1": "data_CuGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuGeO2F\n_chemical_formula_sum 'Cu1 Ge1 O2 F1'\n_cell_volume 59.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFGeO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.554, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16338", "zmatrix": "K\nLa 1 4.0\nN 2 2.3 1 54\nN 2 2.3 1 54 3 121\nN 2 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[K]\nN (1b) [La][N][La]\nLa (1b) [N][La]([N])([N])([N])([N])[N]\nN (2c) [La][N][La]", "cif_p1": "data_KLaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLaN3\n_chemical_formula_sum 'K1 La1 N3'\n_cell_volume 95.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n La La1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "KLaN3", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nK\n0.00 0.00 0.00\nLa\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16339", "zmatrix": "Sc\nMn 1 3.4\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nF 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N][Sc]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) F[Mn].[Mn]\nN (1c) [Mn][N][Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn](F)(F)([O])([O])[N]", "cif_p1": "data_ScMnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScMnNOF\n_chemical_formula_sum 'Sc1 Mn1 N1 O1 F1'\n_cell_volume 58.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNOSc", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSc\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21100000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16345", "zmatrix": "Hg\nOs 1 3.6\nS 2 2.3 1 69\nO 2 2.1 1 54 3 -106\nO 2 1.9 4 91 1 48", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [S][Hg][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Os]S([Os][O])([Hg])[Hg]\nO (1c) [Os]O[Os].[Hg].[Hg]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_HgOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgOsSO2\n_chemical_formula_sum 'Hg1 Os1 S1 O2'\n_cell_volume 78.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.99 0.0 0.0 1.0\n Os Os1 1 0.55 0.5 0.5 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "HgO2OsS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHg\n0.99 0.00 0.00\nOs\n0.55 0.50 0.50\nS\n0.35 0.00 0.50\nO\n0.55 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.8160000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16357", "zmatrix": "Rh\nRh 1 3.4\nS 1 2.2 2 43\nO 2 2.2 1 44 3 176\nO 2 1.9 4 104 3 112", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [O][Rh]([S])([S])[O]\nS (1b) [O][Rh]S([Rh][O])([Rh])[Rh]\nO (1c) [O][Rh]O[Rh][O].[Rh].[Rh]\nRh (1d) [O][Rh]([S])([S])([O])([O])[O]\nO (1d) [Rh]O[Rh]([S])[S]", "cif_p1": "data_Rh2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Rh2SO2\n_chemical_formula_sum 'Rh2 S1 O2'\n_cell_volume 79.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rh Rh0 1 0.15 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n S S2 1 0.3 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "O2Rh2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRh\n0.15 0.00 0.00\nRh\n0.51 0.50 0.50\nS\n0.30 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.5, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16360", "zmatrix": "Li\nIn 1 3.7\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nLi (1a) [Li].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1c) F[In].[In]\nIn (1d) [O][In](F)F.[O].[O].[O]\nO (2e) [In]O[In]", "cif_p1": "data_LiInO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiInO2F\n_chemical_formula_sum 'Li1 In1 O2 F1'\n_cell_volume 77.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInLiO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLi\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.794, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16361", "zmatrix": "Ba\nW 1 3.9\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nN 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nBa (1a) [N][Ba][N].[N].[N].[N].[N]\nW (1b) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[W]\nN (3d) [Ba][N][Ba]", "cif_p1": "data_BaWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaWN3\n_chemical_formula_sum 'Ba1 W1 N3'\n_cell_volume 88.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaN3W", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n0.50 0.50 0.50\nW\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6379999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16363", "zmatrix": "Ba\nIn 1 3.8\nS 2 2.5 1 64\nO 2 2.4 1 48 3 -120\nO 2 2.6 3 71 4 96", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O][Ba][O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [In]S([Ba])([Ba])([Ba])([Ba])[In].[O].[O]\nO (1c) [O][In]1O[In]([Ba]1)[O].[Ba]\nIn (1d) [O][In]([O])[O].[O].[S].[S]\nO (1d) [O][In]([O])[O].[S][In][S]", "cif_p1": "data_BaInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 4.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaInSO2\n_chemical_formula_sum 'Ba1 In1 S1 O2'\n_cell_volume 104.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.92 0.0 0.0 1.0\n In In1 1 0.55 0.5 0.5 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BaInO2S", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nBa\n0.92 0.00 0.00\nIn\n0.55 0.50 0.50\nS\n0.37 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.3570000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16364", "zmatrix": "B\nOs 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Os].[Os]\nO (1c) [Os]O[Os]\nOs (1d) [O][Os](F)(F)([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_BOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BOsO2F\n_chemical_formula_sum 'B1 Os1 O2 F1'\n_cell_volume 62.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BFO2Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nB\n0.00 0.00 0.00\nOs\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.387, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16365", "zmatrix": "Sr\nGa 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) F[Sr]F.[O].[O].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_SrGaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrGaO2F\n_chemical_formula_sum 'Sr1 Ga1 O2 F1'\n_cell_volume 63.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaO2Sr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8200000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16370", "zmatrix": "Ca\nIr 1 3.3\nO 2 2.0 1 47\nO 2 2.0 1 47 3 144\nO 2 2.0 3 81 4 81", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ir]O[Ir]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) [Ca]1O[Ir]2O[Ir](O1)[Ca]2", "cif_p1": "data_CaIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaIrO3\n_chemical_formula_sum 'Ca1 Ir1 O3'\n_cell_volume 63.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.09 0.0 0.0 1.0\n Ir Ir1 1 0.52 0.5 0.5 1.0\n O O2 1 0.44 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CaIrO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.09 0.00 0.00\nIr\n0.52 0.50 0.50\nO\n0.44 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.491, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16394", "zmatrix": "Zr\nAl 1 3.0\nN 2 2.1 1 45\nN 2 2.1 1 45 3 170\nN 1 2.1 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nZr (1b) [N][Zr]([N])([N])([N])([N])[N]\nN (1b) [Zr][N][Zr]([N])([N])([N])[N]\nN (2c) [N][Zr][N]([Zr][N])([Al])[Al]", "cif_p1": "data_ZrAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAlN3\n_chemical_formula_sum 'Zr1 Al1 N3'\n_cell_volume 75.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.47 0.5 0.5 1.0\n Al Al0 1 0.33 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n N N4 1 0.97 0.5 0.5 1.0\n", "composition": "AlN3Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.47 0.50 0.50\nAl\n0.33 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nN\n0.97 0.50 0.50", "composition_energy": 0.7809999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16396", "zmatrix": "Cd\nPd 1 3.8\nO 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nF 1 2.2 4 90 2 -45", "atoms_params": {}, "local_env": "P4/mmm\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1c) F[Cd].[Cd]\nCd (1d) [O][Cd](F)(F)([O])([O])[O]\nO (2e) [Cd]O[Cd]", "cif_p1": "data_CdPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdPdO2F\n_chemical_formula_sum 'Cd1 Pd1 O2 F1'\n_cell_volume 83.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFO2Pd", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCd\n0.50 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.446, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16397", "zmatrix": "Y\nB 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Y].[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_YBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YBO2F\n_chemical_formula_sum 'Y1 B1 O2 F1'\n_cell_volume 86.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BFO2Y", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.422, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16403", "zmatrix": "Hg\nPt 1 3.3\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nO 3 2.1 4 47 1 67", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N][Pt]([N])([N])[N]\nO (1b) [Hg]O[Hg].[N].[N].[N].[N]\nHg (1b) [O][Hg][O].[N].[N].[N].[N]\nN (2c) [Pt][N][Pt].[O][Hg].[O][Hg]", "cif_p1": "data_HgPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPtN2O\n_chemical_formula_sum 'Hg1 Pt1 N2 O1'\n_cell_volume 71.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.62 0.5 0.5 1.0\n Pt Pt0 1 0.27 0.0 0.0 1.0\n N N2 1 0.22 0.0 0.5 1.0\n N N3 1 0.22 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "HgN2OPt", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHg\n0.62 0.50 0.50\nPt\n0.27 0.00 0.00\nN\n0.22 0.00 0.50\nN\n0.22 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.663, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16405", "zmatrix": "Li\nIr 1 3.1\nN 1 1.8 2 54\nN 1 1.8 2 54 3 121\nO 1 1.8 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [N][Ir]([N])([N])([N])([N])[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiIrN2O\n_chemical_formula_sum 'Li1 Ir1 N2 O1'\n_cell_volume 45.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrLiN2O", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nLi\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29600000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16406", "zmatrix": "Bi\nB 1 3.3\nN 2 1.9 1 47\nN 2 1.9 1 47 3 140\nO 2 1.4 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [B]=O\nB (1b) [N][B]([O])([N])[N].[N]\nN (2c) [B][N]([Bi])([Bi])[B].[O].[O]", "cif_p1": "data_BiBN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiBN2O\n_chemical_formula_sum 'Bi1 B1 N2 O1'\n_cell_volume 50.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.04 0.0 0.0 1.0\n B B1 1 0.58 0.5 0.5 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BBiN2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nBi\n0.04 0.00 0.00\nB\n0.58 0.50 0.50\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.8959999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16407", "zmatrix": "Ni\nRh 1 3.4\nO 2 1.9 1 54\nO 2 1.9 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]\nO (2c) [Rh]O[Rh]", "cif_p1": "data_NiRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiRhO3\n_chemical_formula_sum 'Ni1 Rh1 O3'\n_cell_volume 59.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NiO3Rh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.00 0.00 0.00\nRh\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.248, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16412", "zmatrix": "Sr\nMg 1 3.9\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_SrMgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMgO3\n_chemical_formula_sum 'Sr1 Mg1 O3'\n_cell_volume 92.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgO3Sr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.50 0.50 0.50\nMg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.526, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16414", "zmatrix": "Ga\nPb 1 3.2\nN 1 2.2 2 44\nO 1 2.2 2 44 3 173\nO 2 2.1 4 105 3 107", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N][Ga]([O])[N].[O]\nN (1b) [O][Pb][N]([Pb][O])([Ga])[Ga]\nO (1c) [Ga]O[Ga].[O][Pb].[O][Pb]\nO (1d) [N][Pb]([O])([O])[N].[O][Pb]\nPb (1d) [N][Pb]([O])([O])[O].[N].[O]", "cif_p1": "data_GaPbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPbNO2\n_chemical_formula_sum 'Ga1 Pb1 N1 O2'\n_cell_volume 81.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.19 0.0 0.0 1.0\n Pb Pb1 1 0.43 0.5 0.5 1.0\n N N2 1 0.27 0.0 0.5 1.0\n O O3 1 0.3 0.5 0.0 1.0\n O O4 1 0.91 0.5 0.5 1.0\n", "composition": "GaNO2Pb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.19 0.00 0.00\nPb\n0.43 0.50 0.50\nN\n0.27 0.00 0.50\nO\n0.30 0.50 0.00\nO\n0.91 0.50 0.50", "composition_energy": 1.2670000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16415", "zmatrix": "Nb\nGa 1 3.5\nS 2 2.2 1 44\nO 2 2.2 1 43 3 162\nO 2 2.4 4 73 3 -75", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [O][Nb]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Ga]S([Nb])([Nb])[Ga].[O].[O]\nO (1c) [Ga]O[Ga].[O].[O].[Nb].[Nb]\nGa (1d) [O][Ga]([S])[S].[O].[O].[O]\nO (1d) [O][Ga].[Ga]", "cif_p1": "data_NbGaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbGaSO2\n_chemical_formula_sum 'Nb1 Ga1 S1 O2'\n_cell_volume 77.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.13 0.0 0.0 1.0\n Ga Ga1 1 0.56 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaNbO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNb\n0.13 0.00 0.00\nGa\n0.56 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8680000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16419", "zmatrix": "Cs\nGa 1 4.5\nS 1 2.6 2 54\nO 1 2.6 3 90 2 -44\nO 1 2.6 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Ga]\nS (1b) [Cs]S[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[S].[S]", "cif_p1": "data_CsGaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.13\n_cell_length_b 5.13\n_cell_length_c 5.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsGaSO2\n_chemical_formula_sum 'Cs1 Ga1 S1 O2'\n_cell_volume 135.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CsGaO2S", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nCs\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8540000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16420", "zmatrix": "Co\nW 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Co]\nN (1b) [W][N][W]\nO (1c) [W]O[W]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_CoWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoWNO2\n_chemical_formula_sum 'Co1 W1 N1 O2'\n_cell_volume 61.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 1.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoNO2W", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n1.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.27, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16426", "zmatrix": "Sr\nCo 1 3.9\nN 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Co]\nN (1b) [Sr][N][Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [N][Sr][O].[N].[O].[O].[O]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrCoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCoNO2\n_chemical_formula_sum 'Sr1 Co1 N1 O2'\n_cell_volume 92.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoNO2Sr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.438, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16427", "zmatrix": "Mg\nRh 1 3.3\nN 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nN (1b) [Mg][N][Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[N].[N].[O].[O]", "cif_p1": "data_MgRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRhNO2\n_chemical_formula_sum 'Mg1 Rh1 N1 O2'\n_cell_volume 57.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "MgNO2Rh", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMg\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.35300000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16430", "zmatrix": "Be\nAg 1 3.1\nN 1 1.8 2 54\nN 1 1.8 2 54 3 121\nO 1 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N][Ag]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [Be][N][Be]", "cif_p1": "data_BeAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAgN2O\n_chemical_formula_sum 'Be1 Ag1 N2 O1'\n_cell_volume 46.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgBeN2O", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.319, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16432", "zmatrix": "Zr\nAl 1 3.0\nN 2 2.1 1 45\nN 2 2.1 1 45 3 171\nO 1 2.0 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nZr (1b) [N][Zr]([O])([O])([N])([N])[N]\nO (1b) [Zr]O[Zr]\nN (2c) [O][Zr][N]([Zr][O])([Al])[Al]", "cif_p1": "data_ZrAlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAlN2O\n_chemical_formula_sum 'Zr1 Al1 N2 O1'\n_cell_volume 73.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.46 0.5 0.5 1.0\n Al Al0 1 0.32 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "AlN2OZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.46 0.50 0.50\nAl\n0.32 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.772, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16443", "zmatrix": "Li\nNb 1 3.0\nN 2 2.1 1 45\nO 2 2.1 1 45 3 168\nO 2 1.9 4 97 3 98", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li][N].[N].[O].[O]\nN (1b) [O][Nb][N]([Nb][O])([Li])[Li]\nO (1c) [O][Nb]O[Nb][O].[Li].[Li]\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_LiNbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiNbNO2\n_chemical_formula_sum 'Li1 Nb1 N1 O2'\n_cell_volume 69.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.28 0.0 0.0 1.0\n Nb Nb1 1 0.49 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "LiNNbO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLi\n0.28 0.00 0.00\nNb\n0.49 0.50 0.50\nN\n0.42 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.273, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16445", "zmatrix": "Rb\nCr 1 3.8\nN 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nO 1 2.2 2 55 4 120", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cr]\nN (1b) [Rb][N][Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[N].[N].[O].[O].[O]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbCrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCrNO2\n_chemical_formula_sum 'Rb1 Cr1 N1 O2'\n_cell_volume 86.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrNO2Rb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.244, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16447", "zmatrix": "Mn\nAl 1 2.8\nN 2 1.9 1 44\nN 2 1.9 1 44 3 171\nN 1 1.6 3 106 4 -106", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nN (1b) [Mn][N][Mn]\nMn (1b) [N][Mn]([N])([N])([N])([N])[N]\nN (2c) [N][Mn][N]([Mn][N])([Al])[Al]", "cif_p1": "data_MnAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnAlN3\n_chemical_formula_sum 'Mn1 Al1 N3'\n_cell_volume 55.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.52 0.5 0.5 1.0\n Al Al0 1 0.29 0.0 0.0 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.94 0.5 0.5 1.0\n", "composition": "AlMnN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.52 0.50 0.50\nAl\n0.29 0.00 0.00\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.94 0.50 0.50", "composition_energy": 0.7249999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16448", "zmatrix": "La\nCu 1 4.0\nN 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nN (1b) [La][N][La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_LaCuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCuNO2\n_chemical_formula_sum 'La1 Cu1 N1 O2'\n_cell_volume 94.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuLaNO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nLa\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.21100000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16452", "zmatrix": "Ba\nSi 1 4.4\nN 1 2.6 2 54\nO 1 2.6 3 89 2 -45\nF 1 2.6 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[Ba].[Ba]\nN (1c) [Ba][N][Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[F].[F]", "cif_p1": "data_BaSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.12\n_cell_length_b 5.12\n_cell_length_c 5.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSiNOF\n_chemical_formula_sum 'Ba1 Si1 N1 O1 F1'\n_cell_volume 134.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFNOSi", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nBa\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6783786407766992, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16454", "zmatrix": "La\nIr 1 3.3\nO 2 2.3 1 45\nO 2 2.3 1 45 3 163\nO 1 2.1 3 110 4 -109", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [O][Ir]([O])([O])[O]\nO (1b) [La]O[La]([O])([O])([O])[O]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [O][La@]12[Ir]3[La@@]2([Ir]1O3)[O]", "cif_p1": "data_LaIrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaIrO3\n_chemical_formula_sum 'La1 Ir1 O3'\n_cell_volume 88.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.26 0.0 0.0 1.0\n O O2 1 0.33 0.0 0.5 1.0\n O O3 1 0.33 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "IrLaO3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.51 0.50 0.50\nIr\n0.26 0.00 0.00\nO\n0.33 0.00 0.50\nO\n0.33 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.27, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16459", "zmatrix": "Nb\nMo 1 3.6\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Nb].[Nb]\nO (1c) [Nb]O[Nb]\nO (1d) [Nb]O[Nb]\nNb (1d) [O][Nb](F)(F)([O])([O])[O]", "cif_p1": "data_NbMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbMoO2F\n_chemical_formula_sum 'Nb1 Mo1 O2 F1'\n_cell_volume 73.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.5 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNbO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNb\n0.50 0.50 0.50\nMo\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.285, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16460", "zmatrix": "Nb\nSi 1 3.2\nN 2 1.9 1 54\nO 2 1.9 3 89 1 46\nF 2 1.9 3 90 1 -46", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb](F)(F)([O])([O])[N].[N].[N].[O].[O].[F].[F]\nF (1b) F[Si].[Si].[Nb].[Nb]\nN (1c) [Si][N]([Nb])([Nb])[Si]\nSi (1d) [N][Si](F)(F)([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_NbSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSiNOF\n_chemical_formula_sum 'Nb1 Si1 N1 O1 F1'\n_cell_volume 52.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.99 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "FNNbOSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nNb\n0.99 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.51 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.373378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16466", "zmatrix": "Re\nGe 1 3.5\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Re].[Re]\nO (1c) [Re]O[Re]\nRe (1d) [O][Re](F)(F)([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReGeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReGeO2F\n_chemical_formula_sum 'Re1 Ge1 O2 F1'\n_cell_volume 65.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeO2Re", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.615, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16476", "zmatrix": "Cd\nRe 1 3.9\nS 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Re]\nS (1b) [Cd]S[Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd]([S])([S])([O])([O])[O]", "cif_p1": "data_CdReSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdReSO2\n_chemical_formula_sum 'Cd1 Re1 S1 O2'\n_cell_volume 88.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.51 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdO2ReS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCd\n0.51 0.50 0.50\nRe\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6880000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16481", "zmatrix": "Zn\nHg 1 3.5\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[Zn].[Zn]\nO (1c) [Zn]O[Zn]\nZn (1d) [O][Zn](F)(F)([O])([O])[O]\nO (1d) [Zn]O[Zn]", "cif_p1": "data_ZnHgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnHgO2F\n_chemical_formula_sum 'Zn1 Hg1 O2 F1'\n_cell_volume 66.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgO2Zn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.679, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16485", "zmatrix": "K\nBi 1 4.2\nN 2 2.3 1 44\nN 2 2.3 1 44 3 147\nN 1 2.2 3 47 4 56", "atoms_params": {}, "local_env": "P4mm\nBi (1a) [N][Bi]([N])[N].[N]\nN (1b) [K][N][K].[N].[N].[N].[N]\nK (1b) [N][K].[N].[N].[N].[N].[N]\nN (2c) [Bi][N][Bi].[N][K].[N][K]", "cif_p1": "data_KBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBiN3\n_chemical_formula_sum 'K1 Bi1 N3'\n_cell_volume 86.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.67 0.5 0.5 1.0\n Bi Bi0 1 0.03 0.0 0.0 1.0\n N N2 1 0.21 0.0 0.5 1.0\n N N3 1 0.21 0.5 0.0 1.0\n N N4 1 0.18 0.5 0.5 1.0\n", "composition": "BiKN3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.67 0.50 0.50\nBi\n0.03 0.00 0.00\nN\n0.21 0.00 0.50\nN\n0.21 0.50 0.00\nN\n0.18 0.50 0.50", "composition_energy": 0.76, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16499", "zmatrix": "Pt\nPb 1 3.5\nS 1 2.4 2 58\nO 1 2.3 2 44 3 140\nO 3 2.3 2 52 4 -76", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O][Pt]([S])([S])[O]\nS (1b) [Pt]S[Pt].[O][Pb].[O][Pb]\nO (1c) [Pt]O[Pt].[O][Pb].[O][Pb]\nPb (1d) [O][Pb]([O])([O])[O].[S].[S]\nO (1d) [Pb]O[Pb]([O])[O].[S].[S]", "cif_p1": "data_PtPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.57\n_cell_length_b 4.57\n_cell_length_c 4.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PtPbSO2\n_chemical_formula_sum 'Pt1 Pb1 S1 O2'\n_cell_volume 95.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pt Pt0 1 0.31 0.0 0.0 1.0\n Pb Pb1 1 0.58 0.5 0.5 1.0\n S S2 1 0.17 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.06 0.5 0.5 1.0\n", "composition": "O2PbPtS", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nPt\n0.31 0.00 0.00\nPb\n0.58 0.50 0.50\nS\n0.17 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.06 0.50 0.50", "composition_energy": 1.137, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16500", "zmatrix": "Mg\nRh 1 3.4\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nN 1 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Rh]\nN (1b) [Mg][N][Mg]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_MgRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRhN3\n_chemical_formula_sum 'Mg1 Rh1 N3'\n_cell_volume 58.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MgN3Rh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.37100000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16514", "zmatrix": "Co\nSi 1 3.2\nO 2 1.8 1 54\nO 2 1.8 3 89 1 -45\nF 2 1.8 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Si].[Si]\nO (1c) [Si]O[Si]\nSi (1d) [O][Si](F)(F)([O])([O])[O]\nO (1d) [Si]O[Si]", "cif_p1": "data_CoSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 3.67\n_cell_length_c 3.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoSiO2F\n_chemical_formula_sum 'Co1 Si1 O2 F1'\n_cell_volume 49.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFO2Si", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCo\n0.00 0.00 0.00\nSi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.31937864077669903, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16518", "zmatrix": "Na\nTa 1 3.5\nN 2 2.1 1 50\nO 2 2.0 1 53 3 128\nO 2 2.0 4 91 3 96", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N][Na].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Ta][N]([Ta][O])([Na])[Na]\nO (1c) [Na][Ta]O[Ta][Na]\nTa (1d) [N][Ta]([O])([O])([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_NaTaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTaNO2\n_chemical_formula_sum 'Na1 Ta1 N1 O2'\n_cell_volume 67.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.04 0.0 0.0 1.0\n Ta Ta1 1 0.52 0.5 0.5 1.0\n N N2 1 0.46 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "NNaO2Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.04 0.00 0.00\nTa\n0.52 0.50 0.50\nN\n0.46 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.3, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16520", "zmatrix": "Tl\nHg 1 3.9\nN 2 2.3 1 55\nN 2 2.3 3 90 1 -45\nN 2 2.3 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Tl]\nHg (1b) [N][Hg]([N])([N])([N])([N])[N]\nN (3c) [Hg][N][Hg]", "cif_p1": "data_TlHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlHgN3\n_chemical_formula_sum 'Tl1 Hg1 N3'\n_cell_volume 93.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3Tl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nTl\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.2719999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16523", "zmatrix": "Fe\nAg 1 3.1\nN 1 2.0 2 53\nO 2 2.1 1 43 3 -154\nO 2 2.0 3 54 4 77", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N][Fe]([O])([O])[N]\nN (1b) [O][Ag][N]([Ag][O])([Fe])[Fe]\nO (1c) [O][Ag]O[Ag][O].[Fe].[Fe]\nO (1d) [Ag]O[Ag]([O])([O])([N])[N]\nAg (1d) [N][Ag]([O])([O])([O])([O])[N]", "cif_p1": "data_FeAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAgNO2\n_chemical_formula_sum 'Fe1 Ag1 N1 O2'\n_cell_volume 62.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.22 0.0 0.0 1.0\n Ag Ag1 1 0.54 0.5 0.5 1.0\n N N2 1 0.17 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AgFeNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.22 0.00 0.00\nAg\n0.54 0.50 0.50\nN\n0.17 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.238, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16526", "zmatrix": "Mg\nGa 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Ga].[Ga]\nN (1c) [Ga][N][Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [N][Ga]([O])[N].[O].[F].[F]", "cif_p1": "data_MgGaNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgGaNOF\n_chemical_formula_sum 'Mg1 Ga1 N1 O1 F1'\n_cell_volume 62.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaMgNO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7050000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16533", "zmatrix": "Ca\nBe 1 3.2\nO 2 2.2 1 46\nO 1 2.2 3 73 2 -87\nF 1 2.2 2 44 4 91", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[O].[O].[F].[F]\nF (1b) [O][Ca]F.O=[Ca].[Be].[Be]\nO (1c) [O][Ca]O[Ca][O].[Be].[Be]\nO (1d) F[Ca]O[Ca].[O].[O].[F]\nCa (1d) [O][Ca][O].[O].[O].[F].[F]", "cif_p1": "data_CaBeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBeO2F\n_chemical_formula_sum 'Ca1 Be1 O2 F1'\n_cell_volume 82.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Be Be0 1 0.33 0.0 0.0 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.43 0.0 0.5 1.0\n", "composition": "BeCaFO2", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nBe\n0.33 0.00 0.00\nO\n0.36 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.43 0.00 0.50", "composition_energy": 0.493, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16543", "zmatrix": "Ca\nSb 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -46\nO 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nO (1b) [Sb]O[Sb]\nN (2c) [Sb][N][Sb]", "cif_p1": "data_CaSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaSbN2O\n_chemical_formula_sum 'Ca1 Sb1 N2 O1'\n_cell_volume 66.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN2OSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.885, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16552", "zmatrix": "B\nB 1 2.4\nN 1 1.7 2 45\nO 1 1.7 2 44 3 171\nO 2 1.4 4 102 3 105", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [N][B]([O])([O])[N]\nN (1b) [B][N]([B])([B])[B].[O].[O]\nO (1c) [B]O[B].[B].[B].[O].[O]\nO (1d) [B]=O\nB (1d) [N][B]([O])([O])[O].[N]", "cif_p1": "data_B2NO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.33\n_cell_length_b 3.33\n_cell_length_c 3.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural B2NO2\n_chemical_formula_sum 'B2 N1 O2'\n_cell_volume 36.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.33 0.0 0.0 1.0\n B B1 1 0.51 0.5 0.5 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.92 0.5 0.5 1.0\n", "composition": "B2NO2", "crystal_llm_rep": "3.3 3.3 3.3\n90 90 90\nB\n0.33 0.00 0.00\nB\n0.51 0.50 0.50\nN\n0.37 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.92 0.50 0.50", "composition_energy": 0.5489999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16555", "zmatrix": "Mg\nPt 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nN 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Pt]\nN (1b) [Mg][N][Mg]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_MgPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPtN3\n_chemical_formula_sum 'Mg1 Pt1 N3'\n_cell_volume 59.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MgN3Pt", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.398, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16559", "zmatrix": "Cd\nIn 1 3.4\nS 2 2.6 1 67\nO 1 2.3 2 44 3 -136\nO 3 2.3 1 43 4 -82", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O][In]([S])[O].[S]\nS (1b) [In]S[In].[O][Cd].[O][Cd]\nO (1c) [O][Cd]O[Cd][O].[In].[In]\nO (1d) [Cd]O[Cd]([O])[O].[S].[S]\nCd (1d) [O][Cd]([O])([O])[O].[S].[S]", "cif_p1": "data_CdInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdInSO2\n_chemical_formula_sum 'Cd1 In1 S1 O2'\n_cell_volume 91.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.69 0.5 0.5 1.0\n In In0 1 0.42 0.0 0.0 1.0\n S S2 1 0.13 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "CdInO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCd\n0.69 0.50 0.50\nIn\n0.42 0.00 0.00\nS\n0.13 0.00 0.50\nO\n0.59 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 1.221, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16563", "zmatrix": "Y\nRe 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nRe (1b) [O][Re]([O])([O])([O])([O])[O]\nO (1b) [Re]O[Re]\nO (2c) [Re]O[Re]", "cif_p1": "data_YReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YReO3\n_chemical_formula_sum 'Y1 Re1 O3'\n_cell_volume 61.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3ReY", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nY\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.318, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16566", "zmatrix": "K\nGa 1 3.6\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N][K].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Ga][N][Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[N].[N].[O]", "cif_p1": "data_KGaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KGaNO2\n_chemical_formula_sum 'K1 Ga1 N1 O2'\n_cell_volume 68.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GaKNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.00 0.00 0.00\nGa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.639, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16567", "zmatrix": "Rb\nRu 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nRu (1b) [N][Ru]([N])([N])([N])([N])[N]\nN (1b) [Ru][N][Ru]\nN (2c) [Ru][N][Ru]", "cif_p1": "data_RbRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbRuN3\n_chemical_formula_sum 'Rb1 Ru1 N3'\n_cell_volume 66.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3RbRu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRb\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30300000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16579", "zmatrix": "Cr\nW 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[W].[W]\nN (1c) [W][N][W]\nW (1d) [N][W](F)(F)([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_CrWNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrWNOF\n_chemical_formula_sum 'Cr1 W1 N1 O1 F1'\n_cell_volume 67.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNOW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCr\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.261, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16596", "zmatrix": "Ba\nW 1 3.9\nS 2 2.2 1 54\nO 2 2.2 3 90 1 -44\nO 2 2.2 4 90 3 91", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [S][Ba][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [W]S#[W]\nO (1c) O1[W]2[Ba][W]1[Ba]2\nW (1d) [O][W]([S])([S])([O])([O])[O]\nO (1d) [W]O[W]", "cif_p1": "data_BaWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaWSO2\n_chemical_formula_sum 'Ba1 W1 S1 O2'\n_cell_volume 87.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n W W1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "BaO2SW", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.00 0.00 0.00\nW\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.51 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.8250000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16607", "zmatrix": "La\nTe 1 3.7\nS 2 2.6 1 66\nO 2 2.4 1 46 3 -121\nO 2 2.7 3 65 4 98", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Te]S([La])([La])([La])([La])[Te].[O].[O]\nO (1c) [O][Te]O[Te][O].[La].[La]\nO (1d) [O][Te].[Te]\nTe (1d) [O][Te][O].[O].[O].[S].[S]", "cif_p1": "data_LaTeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 4.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaTeSO2\n_chemical_formula_sum 'La1 Te1 S1 O2'\n_cell_volume 104.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.92 0.0 0.0 1.0\n Te Te1 1 0.59 0.5 0.5 1.0\n S S2 1 0.36 0.0 0.5 1.0\n O O3 1 0.66 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LaO2STe", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.92 0.00 0.00\nTe\n0.59 0.50 0.50\nS\n0.36 0.00 0.50\nO\n0.66 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8090000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16611", "zmatrix": "K\nZr 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 122\nO 2 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nK (1a) [N][K].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nZr (1b) [N][Zr]([O])([O])([N])([N])[N]\nO (1b) [Zr]O[Zr]\nN (2c) [Zr][N][Zr]", "cif_p1": "data_KZrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KZrN2O\n_chemical_formula_sum 'K1 Zr1 N2 O1'\n_cell_volume 82.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KN2OZr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nK\n0.00 0.00 0.00\nZr\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.30200000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16628", "zmatrix": "K\nFe 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Fe]\nN (1b) [K][N][K]\nK (1b) [N][K].[N].[N].[N].[N].[N]\nN (2c) [K][N][K]", "cif_p1": "data_KFeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KFeN3\n_chemical_formula_sum 'K1 Fe1 N3'\n_cell_volume 71.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.5 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "FeKN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.50 0.50 0.50\nFe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.255, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16629", "zmatrix": "Mg\nRh 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Rh].[Rh]\nO (1c) [Rh]O[Rh]\nRh (1d) [O][Rh](F)(F)([O])([O])[O]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_MgRhO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgRhO2F\n_chemical_formula_sum 'Mg1 Rh1 O2 F1'\n_cell_volume 67.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgO2Rh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.00 0.00 0.00\nRh\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.334, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16632", "zmatrix": "Li\nIr 1 2.7\nN 2 2.0 1 55\nN 2 2.0 1 55 3 -104\nN 1 1.9 3 56 4 -61", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [Li]N([Ir](N([Li])[Li])([N])[N])[Li]\nLi (1b) [Li][N].[N].[N].[N].[N].[N]\nN (1b) [Li][N][Li].[N].[N].[N].[N]\nN (2c) [Ir][N][Ir].[Li][N].[Li][N]", "cif_p1": "data_LiIrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiIrN3\n_chemical_formula_sum 'Li1 Ir1 N3'\n_cell_volume 50.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.34 0.5 0.5 1.0\n Ir Ir0 1 0.46 0.0 0.0 1.0\n N N2 1 0.68 0.0 0.5 1.0\n N N3 1 0.68 0.5 0.0 1.0\n N N4 1 0.85 0.5 0.5 1.0\n", "composition": "IrLiN3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.34 0.50 0.50\nIr\n0.46 0.00 0.00\nN\n0.68 0.00 0.50\nN\n0.68 0.50 0.00\nN\n0.85 0.50 0.50", "composition_energy": 0.30500000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16636", "zmatrix": "Y\nSc 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [N][Y]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (3c) [Sc][N][Sc]", "cif_p1": "data_YScN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YScN3\n_chemical_formula_sum 'Y1 Sc1 N3'\n_cell_volume 67.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3ScY", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nY\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29800000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16638", "zmatrix": "Ga\nSn 1 3.2\nN 1 2.1 2 43\nN 1 2.1 2 43 3 168\nN 1 2.1 4 75 3 -75", "atoms_params": {}, "local_env": "P4mm\nSn (1a) [N][Sn]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Ga][N][Ga]([N])[N].[N].[N]\nGa (1b) [N][Ga]([N])[N].[N].[N].[N]\nN (2c) [N][Ga][N]([Ga][N])([Sn])[Sn]", "cif_p1": "data_GaSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSnN3\n_chemical_formula_sum 'Ga1 Sn1 N3'\n_cell_volume 66.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.58 0.5 0.5 1.0\n Sn Sn0 1 0.23 0.0 0.0 1.0\n N N2 1 0.45 0.0 0.5 1.0\n N N3 1 0.45 0.5 0.0 1.0\n N N4 1 0.07 0.5 0.5 1.0\n", "composition": "GaN3Sn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nGa\n0.58 0.50 0.50\nSn\n0.23 0.00 0.00\nN\n0.45 0.00 0.50\nN\n0.45 0.50 0.00\nN\n0.07 0.50 0.50", "composition_energy": 1.1889999999999998, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16643", "zmatrix": "Ca\nNi 1 3.3\nO 2 1.9 1 53\nO 2 1.9 1 53 3 124\nO 2 1.9 3 88 4 88", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ni]O[Ni]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) O1[Ni]2[Ca][Ni]1[Ca]2", "cif_p1": "data_CaNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNiO3\n_chemical_formula_sum 'Ca1 Ni1 O3'\n_cell_volume 54.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.01 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaNiO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCa\n0.01 0.00 0.00\nNi\n0.51 0.50 0.50\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.433, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16649", "zmatrix": "Ag\nMo 1 3.7\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Ag].[Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [O][Ag](F)(F)([O])([O])[O]", "cif_p1": "data_AgMoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgMoO2F\n_chemical_formula_sum 'Ag1 Mo1 O2 F1'\n_cell_volume 74.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFMoO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.262, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16655", "zmatrix": "Li\nAg 1 3.2\nN 2 2.1 1 48\nO 1 2.2 2 43 3 -163\nO 2 2.1 4 72 3 -88", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li][O].[N].[N].[O]\nN (1b) [Li][N]([Ag])([Ag])[Li]\nO (1c) [Li]O[Li].[O][Ag].[O][Ag]\nO (1d) [Ag]O[Ag]([O])[O]\nAg (1d) [N][Ag]([O])([O])([O])([O])[N]", "cif_p1": "data_LiAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAgNO2\n_chemical_formula_sum 'Li1 Ag1 N1 O2'\n_cell_volume 72.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.21 0.0 0.0 1.0\n Ag Ag1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgLiNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLi\n0.21 0.00 0.00\nAg\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.25, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16661", "zmatrix": "Li\nPb 1 3.8\nS 1 2.2 2 54\nO 1 2.2 3 90 2 -44\nO 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pb]\nS (1b) [Li]S[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[S].[S]", "cif_p1": "data_LiPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPbSO2\n_chemical_formula_sum 'Li1 Pb1 S1 O2'\n_cell_volume 82.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LiO2PbS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLi\n0.51 0.50 0.50\nPb\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.082, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16671", "zmatrix": "Y\nPd 1 3.3\nS 1 3.8 2 77\nO 1 2.3 2 45 3 -107\nO 3 2.4 1 39 4 -92", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O][Pd]([S])([S])[O]\nS (1b) [O][Y@]12[Pd]3[S@]42[Pd]1[Y@@]34[O]\nO (1c) [O][Y@]12O[Y@]([Pd]1)([Pd]2)[O]\nY (1d) [O][Y]([S])([S])([O])([O])[O]\nO (1d) [Y]O[Y]([S])[S]", "cif_p1": "data_YPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YPdSO2\n_chemical_formula_sum 'Y1 Pd1 S1 O2'\n_cell_volume 94.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.71 0.5 0.5 1.0\n Pd Pd0 1 0.87 0.0 0.0 1.0\n S S2 1 0.03 0.0 0.5 1.0\n O O3 1 0.74 0.5 0.0 1.0\n O O4 1 0.16 0.5 0.5 1.0\n", "composition": "O2PdSY", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nY\n0.71 0.50 0.50\nPd\n0.87 0.00 0.00\nS\n0.03 0.00 0.50\nO\n0.74 0.50 0.00\nO\n0.16 0.50 0.50", "composition_energy": 0.514, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16673", "zmatrix": "Be\nAg 1 3.1\nO 1 1.8 2 55\nO 1 1.8 2 55 3 120\nO 1 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "Pm-3m\nBe (1a) [O][Be][O].[O].[O].[O].[O]\nAg (1b) [O][Ag]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Be]O[Be]", "cif_p1": "data_BeAgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.59\n_cell_length_b 3.59\n_cell_length_c 3.59\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAgO3\n_chemical_formula_sum 'Be1 Ag1 O3'\n_cell_volume 46.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgBeO3", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.301, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16674", "zmatrix": "Mn\nIr 1 2.9\nS 1 3.2 2 72\nO 1 2.0 2 46 3 -110\nO 1 2.0 3 40 4 91", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O][Ir]([S])([S])[O]\nS (1b) O1[Mn]23S4561[Ir]2[Mn]6([Ir]34)O5\nO (1c) O1[Mn]2[Ir][Mn]1[Ir]2\nMn (1d) [O][Mn]1([O])([O])SOS1\nO (1d) [S][Mn]SO[Mn]", "cif_p1": "data_MnIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnIrSO2\n_chemical_formula_sum 'Mn1 Ir1 S1 O2'\n_cell_volume 68.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.76 0.5 0.5 1.0\n Ir Ir0 1 0.89 0.0 0.0 1.0\n S S2 1 0.17 0.0 0.5 1.0\n O O3 1 0.77 0.5 0.0 1.0\n O O4 1 0.28 0.5 0.5 1.0\n", "composition": "IrMnO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMn\n0.76 0.50 0.50\nIr\n0.89 0.00 0.00\nS\n0.17 0.00 0.50\nO\n0.77 0.50 0.00\nO\n0.28 0.50 0.50", "composition_energy": 0.48, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16680", "zmatrix": "Cd\nSi 1 3.2\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 1 54 4 119", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Si].[Si]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si](F)(F)([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_CdSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSiNOF\n_chemical_formula_sum 'Cd1 Si1 N1 O1 F1'\n_cell_volume 51.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFNOSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCd\n0.00 0.00 0.00\nSi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5423786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16684", "zmatrix": "Cu\nSi 1 3.1\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nO 2 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nCu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cu]\nO (1c) [Si]O[Si]\nSi (1d) [N][Si]([O])([O])([N])([N])[N]\nN (2e) [Si][N][Si]", "cif_p1": "data_CuSiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.6\n_cell_length_b 3.6\n_cell_length_c 3.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSiN2O\n_chemical_formula_sum 'Cu1 Si1 N2 O1'\n_cell_volume 46.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuN2OSi", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCu\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.33837864077669905, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16695", "zmatrix": "Be\nIn 1 3.2\nO 1 1.8 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.8 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) [Be]F.[Be]\nO (1c) [Be]O[Be]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be]F.[O].[O].[O].[F]", "cif_p1": "data_BeInO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.64\n_cell_length_b 3.64\n_cell_length_c 3.64\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeInO2F\n_chemical_formula_sum 'Be1 In1 O2 F1'\n_cell_volume 48.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.51 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BeFInO2", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.51 0.50 0.50\nIn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8540000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16700", "zmatrix": "Ge\nAs 1 3.5\nS 1 2.3 2 42\nO 1 2.3 2 42 3 170\nO 1 1.8 4 108 3 108", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [S][As][S].[O].[O].[O].[O].[O].[O]\nS (1b) [Ge]S([As])([As])[Ge].[O].[O]\nO (1c) [Ge]O[Ge].[O].[O].[As].[As]\nO (1d) [O][Ge]\nGe (1d) [O][Ge]([S])([O])[O].[S]", "cif_p1": "data_GeAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeAsSO2\n_chemical_formula_sum 'Ge1 As1 S1 O2'\n_cell_volume 79.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.57 0.5 0.5 1.0\n As As0 1 0.16 0.0 0.0 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AsGeO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGe\n0.57 0.50 0.50\nAs\n0.16 0.00 0.00\nS\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 1.082, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16703", "zmatrix": "Cd\nCo 1 3.3\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nN 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cd]\nN (1b) [Co][N][Co]\nCo (1b) [N][Co]([N])([N])([N])([N])[N]\nN (2c) [Co][N][Co]", "cif_p1": "data_CdCoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdCoN3\n_chemical_formula_sum 'Cd1 Co1 N3'\n_cell_volume 55.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CdCoN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCd\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.44900000000000007, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16713", "zmatrix": "Bi\nW 1 3.3\nO 2 2.2 1 46\nO 2 2.2 1 46 3 153\nO 1 2.3 4 65 3 -67", "atoms_params": {}, "local_env": "P4mm\nW (1a) [O][W]([O])([O])[O]\nO (1b) [Bi]O[Bi]([O])[O].[O].[O]\nBi (1b) [O][Bi]([O])[O].[O].[O].[O]\nO (2c) [O][Bi]1[W]2O[W]1[Bi]2[O]", "cif_p1": "data_BiWO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiWO3\n_chemical_formula_sum 'Bi1 W1 O3'\n_cell_volume 82.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi1 1 0.61 0.5 0.5 1.0\n W W0 1 0.33 0.0 0.0 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "BiO3W", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBi\n0.61 0.50 0.50\nW\n0.33 0.00 0.00\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.7650000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16719", "zmatrix": "Mg\nPd 1 3.2\nN 1 2.1 2 43\nN 1 2.1 2 43 3 175\nN 2 2.2 3 69 4 71", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N][Mg][N].[N].[N]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (1b) [Pd][N][Pd]([N])([N])([N])[N]\nN (2c) [N][Pd][N]([Pd][N])([Mg])[Mg]", "cif_p1": "data_MgPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPdN3\n_chemical_formula_sum 'Mg1 Pd1 N3'\n_cell_volume 64.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.21 0.0 0.0 1.0\n Pd Pd1 1 0.55 0.5 0.5 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "MgN3Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.21 0.00 0.00\nPd\n0.55 0.50 0.50\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.36600000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16721", "zmatrix": "Al\nBi 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 2 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) F[Al].[Al]\nN (1c) [Al][N][Al]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al](F)(F)([O])([O])[N]", "cif_p1": "data_AlBiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBiNOF\n_chemical_formula_sum 'Al1 Bi1 N1 O1 F1'\n_cell_volume 60.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.01 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlBiFNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.50 0.50 0.50\nBi\n0.01 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.2020000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16734", "zmatrix": "K\nLi 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 121\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[O].[O].[O].[O].[O]\nO (2c) [Li]O[Li]", "cif_p1": "data_KLiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiO3\n_chemical_formula_sum 'K1 Li1 O3'\n_cell_volume 59.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KLiO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.00 0.00 0.00\nLi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.24, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16739", "zmatrix": "Ge\nRu 1 3.1\nO 2 2.0 1 46\nO 2 2.0 1 46 3 155\nO 2 1.9 3 100 4 -99", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [O][Ge]([O])([O])[O].[O].[O].[O].[O]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]([O])([O])([O])[O]\nO (2c) [O][Ru]O[Ru][O].[Ge].[Ge]", "cif_p1": "data_GeRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeRuO3\n_chemical_formula_sum 'Ge1 Ru1 O3'\n_cell_volume 63.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.16 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "GeO3Ru", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGe\n0.16 0.00 0.00\nRu\n0.50 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.615, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16741", "zmatrix": "Cr\nFe 1 3.3\nO 2 2.0 1 52\nO 2 1.9 3 93 1 -132\nF 2 2.0 4 88 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) [O][Fe]F.[O][Fe].[Cr].[Cr]\nO (1c) [Fe]O[Fe].[Cr].[Cr]\nO (1d) [Fe]O[Fe]\nFe (1d) [O][Fe](F)(F)([O])([O])[O]", "cif_p1": "data_CrFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrFeO2F\n_chemical_formula_sum 'Cr1 Fe1 O2 F1'\n_cell_volume 59.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.99 0.0 0.0 1.0\n Fe Fe1 1 0.52 0.5 0.5 1.0\n O O3 1 0.54 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFFeO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.99 0.00 0.00\nFe\n0.52 0.50 0.50\nO\n0.54 0.50 0.00\nO\n0.02 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.198, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16747", "zmatrix": "Hg\nAs 1 3.3\nN 1 2.2 2 42\nN 1 2.2 2 42 3 174\nO 1 2.1 4 72 3 -73", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [N][As]([N])[N].[N].[O].[O].[O].[O]\nO (1b) [Hg]O[Hg]([N])([N])([N])[N]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [O][Hg][N]([Hg][O])([As])[As]", "cif_p1": "data_HgAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgAsN2O\n_chemical_formula_sum 'Hg1 As1 N2 O1'\n_cell_volume 71.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg1 1 0.54 0.5 0.5 1.0\n As As0 1 0.18 0.0 0.0 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "AsHgN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHg\n0.54 0.50 0.50\nAs\n0.18 0.00 0.00\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.8919999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16759", "zmatrix": "V\nZn 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nZn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Zn]\nV (1b) [N][V]([N])([N])([N])([N])[N]\nN (3c) [V][N][V]", "cif_p1": "data_VZnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VZnN3\n_chemical_formula_sum 'V1 Zn1 N3'\n_cell_volume 57.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3VZn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.50 0.50 0.50\nZn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.34700000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16765", "zmatrix": "Mg\nZr 1 3.4\nO 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [O][Zr](F)(F)([O])([O])[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Mg].[Mg]\nO (1c) [Mg]O[Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg][O].[O].[O].[F].[F]", "cif_p1": "data_MgZrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgZrO2F\n_chemical_formula_sum 'Mg1 Zr1 O2 F1'\n_cell_volume 58.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.5 0.5 0.5 1.0\n Zr Zr0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgO2Zr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.50 0.50 0.50\nZr\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.35, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16771", "zmatrix": "K\nMo 1 3.7\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 1 2.1 3 45 4 55", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [O][Mo]([O])([O])[O]\nO (1b) [K]O[K].[O].[O].[O].[O]\nK (1b) [O][K].[O]\nO (2c) [Mo]O[Mo].[O].[O]", "cif_p1": "data_KMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMoO3\n_chemical_formula_sum 'K1 Mo1 O3'\n_cell_volume 77.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.71 0.5 0.5 1.0\n Mo Mo0 1 0.21 0.0 0.0 1.0\n O O2 1 0.21 0.0 0.5 1.0\n O O3 1 0.21 0.5 0.0 1.0\n O O4 1 0.21 0.5 0.5 1.0\n", "composition": "KMoO3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nK\n0.71 0.50 0.50\nMo\n0.21 0.00 0.00\nO\n0.21 0.00 0.50\nO\n0.21 0.50 0.00\nO\n0.21 0.50 0.50", "composition_energy": 0.271, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16773", "zmatrix": "Zn\nGa 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nN 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ga]\nZn (1b) [N][Zn]([N])([N])([N])([N])[N]\nN (1b) [Zn][N][Zn]\nN (2c) [Zn][N][Zn]", "cif_p1": "data_ZnGaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnGaN3\n_chemical_formula_sum 'Zn1 Ga1 N3'\n_cell_volume 61.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.51 0.5 0.5 1.0\n Ga Ga0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GaN3Zn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZn\n0.51 0.50 0.50\nGa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7459999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16785", "zmatrix": "Rb\nAl 1 3.6\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 2 2.0 1 55 4 120", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Al][N][Al]\nAl (1b) [N][Al]([N])([N])([N])([N])[N]\nN (2c) [Al][N][Al]", "cif_p1": "data_RbAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAlN3\n_chemical_formula_sum 'Rb1 Al1 N3'\n_cell_volume 68.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlN3Rb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.752, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16786", "zmatrix": "Si\nSn 1 3.2\nN 1 1.8 2 55\nO 1 1.8 2 55 3 120\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sn]\nN (1b) [Si][N][Si]\nO (1c) [Si]O[Si]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_SiSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiSnNO2\n_chemical_formula_sum 'Si1 Sn1 N1 O2'\n_cell_volume 50.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.5 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2SiSn", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSi\n0.50 0.50 0.50\nSn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.891378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16790", "zmatrix": "Zn\nOs 1 3.4\nS 1 2.2 2 42\nO 1 2.2 2 41 3 175\nO 1 1.9 3 109 4 -110", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O][Os]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Zn]S([Zn][O])([Os])[Os]\nO (1c) [O][Zn]O[Zn][O].[Os].[Os]\nZn (1d) [O][Zn]([S])([S])([O])([O])[O]\nO (1d) [Zn]O[Zn]([S])([S])([O])[O]", "cif_p1": "data_ZnOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnOsSO2\n_chemical_formula_sum 'Zn1 Os1 S1 O2'\n_cell_volume 73.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.54 0.5 0.5 1.0\n Os Os0 1 0.13 0.0 0.0 1.0\n S S2 1 0.36 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2OsSZn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZn\n0.54 0.50 0.50\nOs\n0.13 0.00 0.00\nS\n0.36 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.555, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16796", "zmatrix": "Nb\nAl 1 3.0\nN 2 1.9 1 47\nO 2 1.9 1 48 3 146\nO 2 1.8 4 96 3 98", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb]([O])([O])([O])([O])[N].[O].[O]\nN (1b) O1[Al][N]2([Nb]1)[Al]O[Nb]2\nO (1c) [Nb]O[Al]O[Al]O[Nb]\nO (1d) [Al]O[Al]\nAl (1d) [N][Al]([O])([O])([O])([O])[N]", "cif_p1": "data_NbAlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbAlNO2\n_chemical_formula_sum 'Nb1 Al1 N1 O2'\n_cell_volume 52.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.14 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.43 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AlNNbO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nNb\n0.14 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.43 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.7530000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16797", "zmatrix": "Tl\nOs 1 3.2\nN 2 2.1 1 51\nN 2 2.1 1 51 3 133\nO 1 2.2 3 57 4 61", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N]\nTl (1b) [N][Tl]([O])[O].[N].[N].[N]\nO (1b) [Tl]O[Tl]([N])[N].[N].[N]\nN (2c) [O][Tl][N]([Tl][O])([Os])[Os]", "cif_p1": "data_TlOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlOsN2O\n_chemical_formula_sum 'Tl1 Os1 N2 O1'\n_cell_volume 71.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.59 0.5 0.5 1.0\n Os Os0 1 0.29 0.0 0.0 1.0\n N N2 1 0.27 0.0 0.5 1.0\n N N3 1 0.27 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "N2OOsTl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTl\n0.59 0.50 0.50\nOs\n0.29 0.00 0.00\nN\n0.27 0.00 0.50\nN\n0.27 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.915, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16801", "zmatrix": "Cu\nSi 1 3.3\nS 1 2.2 2 43\nO 2 2.2 1 42 3 -176\nO 1 2.3 4 69 3 -76", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O][Si]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Cu]S([Cu][O])([Si])[Si]\nO (1c) [Si]O[Si].[O][Cu].[O][Cu]\nO (1d) [Cu]O[Cu]([O])[O]\nCu (1d) [O][Cu]([S])([S])([O])([O])[O]", "cif_p1": "data_CuSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSiSO2\n_chemical_formula_sum 'Cu1 Si1 S1 O2'\n_cell_volume 73.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.55 0.5 0.5 1.0\n Si Si0 1 0.19 0.0 0.0 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuO2SSi", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCu\n0.55 0.50 0.50\nSi\n0.19 0.00 0.00\nS\n0.41 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.534378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16802", "zmatrix": "Cs\nNi 1 3.6\nS 2 2.3 1 61\nO 2 2.2 1 58 3 -108\nO 2 1.8 4 99 1 46", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Ni]S([Cs])([Cs])([Cs])([Cs])[Ni].[O].[O]\nO (1c) [Ni]O[Ni]([Cs])[Cs]\nO (1d) O=[Ni]\nNi (1d) [O][Ni]([S])([S])([O])[O]", "cif_p1": "data_CsNiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNiSO2\n_chemical_formula_sum 'Cs1 Ni1 S1 O2'\n_cell_volume 87.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.98 0.0 0.0 1.0\n Ni Ni1 1 0.58 0.5 0.5 1.0\n S S2 1 0.47 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CsNiO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.98 0.00 0.00\nNi\n0.58 0.50 0.50\nS\n0.47 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.454, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16806", "zmatrix": "Ta\nIr 1 3.5\nS 2 2.2 1 45\nO 2 2.2 1 43 3 162\nO 2 2.0 3 102 4 -106", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Ir]S([Ir][O])([Ta])[Ta]\nO (1c) [O][Ir]O[Ir][O].[Ta].[Ta]\nO (1d) [Ir]O[Ir]([S])([S])([O])[O]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_TaIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaIrSO2\n_chemical_formula_sum 'Ta1 Ir1 S1 O2'\n_cell_volume 79.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.1 0.0 0.0 1.0\n Ir Ir1 1 0.48 0.5 0.5 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "IrO2STa", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTa\n0.10 0.00 0.00\nIr\n0.48 0.50 0.50\nS\n0.37 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.548, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16808", "zmatrix": "In\nSb 1 3.4\nN 1 2.2 2 43\nN 1 2.2 2 43 3 171\nO 1 2.0 3 107 4 -106", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [N][Sb]([N])[N].[N].[O].[O].[O].[O]\nO (1b) [In]O[In]([N])[N].[N].[N]\nIn (1b) [N][In]([O])[O].[N].[N].[N]\nN (2c) [O][In][N]([In][O])([Sb])[Sb]", "cif_p1": "data_InSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InSbN2O\n_chemical_formula_sum 'In1 Sb1 N2 O1'\n_cell_volume 77.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.52 0.5 0.5 1.0\n Sb Sb0 1 0.16 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "InN2OSb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.52 0.50 0.50\nSb\n0.16 0.00 0.00\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 1.246, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16810", "zmatrix": "Tl\nIn 1 3.6\nS 2 2.6 1 70\nO 2 2.3 1 46 3 -118\nO 2 2.4 3 61 4 98", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [S][Tl][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][In]S([In][O])([Tl])[Tl]\nO (1c) [O][In]O[In][O].[Tl].[Tl]\nO (1d) [O][In](O[In]([S])[S])[O]\nIn (1d) [O][In]([O])[O].[O].[S].[S]", "cif_p1": "data_TlInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlInSO2\n_chemical_formula_sum 'Tl1 In1 S1 O2'\n_cell_volume 93.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.97 0.0 0.0 1.0\n In In1 1 0.62 0.5 0.5 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.7 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n", "composition": "InO2STl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nTl\n0.97 0.00 0.00\nIn\n0.62 0.50 0.50\nS\n0.34 0.00 0.50\nO\n0.70 0.50 0.00\nO\n0.09 0.50 0.50", "composition_energy": 1.673, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16812", "zmatrix": "Ti\nRu 1 2.8\nN 1 2.0 2 48\nN 1 2.0 2 48 3 -135\nN 2 2.2 3 71 4 -72", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti]([N])([N])[N]\nRu (1b) [N][Ru]([N])([N])([N])([N])[N]\nN (1b) [Ru][N][Ru]\nN (2c) [N][Ru@]12[Ti]3[N@]42[Ti]1[Ru@@]34[N]", "cif_p1": "data_TiRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiRuN3\n_chemical_formula_sum 'Ti1 Ru1 N3'\n_cell_volume 62.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.44 0.0 0.0 1.0\n Ru Ru1 1 0.39 0.5 0.5 1.0\n N N2 1 0.56 0.0 0.5 1.0\n N N3 1 0.56 0.5 0.0 1.0\n N N4 1 0.94 0.5 0.5 1.0\n", "composition": "N3RuTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.44 0.00 0.00\nRu\n0.39 0.50 0.50\nN\n0.56 0.00 0.50\nN\n0.56 0.50 0.00\nN\n0.94 0.50 0.50", "composition_energy": 0.28, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16813", "zmatrix": "Ca\nY 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([N])([N])[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ca].[Ca]\nN (1c) [Ca][N][Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [N][Ca][O].[N].[O].[F].[F]", "cif_p1": "data_CaYNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaYNOF\n_chemical_formula_sum 'Ca1 Y1 N1 O1 F1'\n_cell_volume 78.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.5 0.5 0.5 1.0\n Y Y0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFNOY", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.50 0.50 0.50\nY\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.489, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16825", "zmatrix": "Sr\nTl 1 3.8\nN 2 2.2 1 54\nN 2 2.2 1 54 3 122\nO 2 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nTl (1b) [N][Tl]([O])[N].[N].[N].[O]\nO (1b) [Tl]O[Tl]\nN (2c) [Sr][N]([Tl])([Tl])[Sr]", "cif_p1": "data_SrTlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTlN2O\n_chemical_formula_sum 'Sr1 Tl1 N2 O1'\n_cell_volume 83.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.02 0.0 0.0 1.0\n Tl Tl1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "N2OSrTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.02 0.00 0.00\nTl\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.113, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16834", "zmatrix": "Ag\nTe 1 4.0\nS 2 2.6 1 39\nO 2 2.3 1 59 3 144\nO 2 1.8 4 85 3 117", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [S][Ag][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Ag]S([Te])([Te])[Ag].[O].[O]\nO (1c) [O][Te]O[Te][O].[Ag].[Ag]\nO (1d) O=[Te]\nTe (1d) [O][Te][O].[O].[S].[S]", "cif_p1": "data_AgTeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgTeSO2\n_chemical_formula_sum 'Ag1 Te1 S1 O2'\n_cell_volume 92.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.04 0.0 0.0 1.0\n Te Te1 1 0.57 0.5 0.5 1.0\n S S2 1 0.31 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AgO2STe", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nAg\n0.04 0.00 0.00\nTe\n0.57 0.50 0.50\nS\n0.31 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.8280000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16836", "zmatrix": "Nb\nRu 1 3.7\nN 1 2.1 2 51\nO 1 2.2 3 84 2 -46\nF 1 2.1 4 85 2 -45", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ru]\nF (1b) [O][Nb]F.[O][Nb].[Ru].[Ru]\nN (1c) [O][Nb][N][Nb][O].[Ru].[Ru]\nNb (1d) [N][Nb](F)(F)([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbRuNOF\n_chemical_formula_sum 'Nb1 Ru1 N1 O1 F1'\n_cell_volume 70.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.53 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n N N3 1 0.48 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "FNNbORu", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.53 0.50 0.50\nRu\n0.00 0.00 0.00\nN\n0.48 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.294, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16848", "zmatrix": "Na\nLi 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 1 2.0 3 45 4 55", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li][N].[N].[N].[N]\nNa (1b) [N][Na].[N]\nN (1b) [Na][N][Na].[N].[N].[N].[N]\nN (2c) [Li][N][Li].[N].[N]", "cif_p1": "data_NaLiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaLiN3\n_chemical_formula_sum 'Na1 Li1 N3'\n_cell_volume 63.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.58 0.5 0.5 1.0\n Li Li0 1 0.08 0.0 0.0 1.0\n N N2 1 0.09 0.0 0.5 1.0\n N N3 1 0.09 0.5 0.0 1.0\n N N4 1 0.08 0.5 0.5 1.0\n", "composition": "LiN3Na", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNa\n0.58 0.50 0.50\nLi\n0.08 0.00 0.00\nN\n0.09 0.00 0.50\nN\n0.09 0.50 0.00\nN\n0.08 0.50 0.50", "composition_energy": 0.262, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16849", "zmatrix": "Be\nPd 1 3.3\nS 1 2.1 2 43\nO 1 2.1 2 44 3 161\nO 1 1.6 4 106 3 107", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O][Pd]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Be]S([Pd])([Pd])[Be].[O].[O]\nO (1c) [Pd]O[Pd].[Be].[Be].[O].[O]\nO (1d) [Be][O]\nBe (1d) [O][Be][S].[O].[O].[S]", "cif_p1": "data_BePdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BePdSO2\n_chemical_formula_sum 'Be1 Pd1 S1 O2'\n_cell_volume 63.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.55 0.5 0.5 1.0\n Pd Pd0 1 0.11 0.0 0.0 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BeO2PdS", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBe\n0.55 0.50 0.50\nPd\n0.11 0.00 0.00\nS\n0.39 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.527, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16851", "zmatrix": "Y\nHf 1 3.3\nN 2 2.1 1 46\nO 2 2.1 1 45 3 155\nO 2 2.0 3 100 4 -101", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Hf][N]([Hf][O])([Y])[Y]\nO (1c) [O][Hf@]12O[Hf@@]3([Y]1[Y]23)[O]\nO (1d) [Hf]O[Hf]([O])([O])([N])[N]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_YHfNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.17\n_cell_length_b 4.17\n_cell_length_c 4.17\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YHfNO2\n_chemical_formula_sum 'Y1 Hf1 N1 O2'\n_cell_volume 72.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.16 0.0 0.0 1.0\n Hf Hf1 1 0.53 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "HfNO2Y", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nY\n0.16 0.00 0.00\nHf\n0.53 0.50 0.50\nN\n0.44 0.00 0.50\nO\n0.43 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.333, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16852", "zmatrix": "V\nTe 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nV (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[V]\nTe (1b) [N][Te][N].[N].[N].[N].[N]\nN (3c) [Te][N][Te]", "cif_p1": "data_VTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VTeN3\n_chemical_formula_sum 'V1 Te1 N3'\n_cell_volume 60.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Te Te1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3TeV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.00 0.00 0.00\nTe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.621, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16857", "zmatrix": "Sb\nOs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sb]\nOs (1b) [N][Os]([N])([N])([N])([N])[N]\nN (3c) [Os][N][Os]", "cif_p1": "data_SbOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbOsN3\n_chemical_formula_sum 'Sb1 Os1 N3'\n_cell_volume 61.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3OsSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6929999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16860", "zmatrix": "K\nMg 1 3.6\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Mg]O[Mg]\nMg (1b) [O][Mg][O].[O].[O].[O].[O]\nO (2c) [Mg]O[Mg]", "cif_p1": "data_KMgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMgO3\n_chemical_formula_sum 'K1 Mg1 O3'\n_cell_volume 69.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "KMgO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.326, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16872", "zmatrix": "Mg\nBe 1 3.1\nN 2 1.8 1 54\nN 2 1.8 1 54 3 121\nN 2 1.8 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N][Mg][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Be][N][Be]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (2c) [Be][N][Be]", "cif_p1": "data_MgBeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.53\n_cell_length_b 3.53\n_cell_length_c 3.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgBeN3\n_chemical_formula_sum 'Mg1 Be1 N3'\n_cell_volume 43.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "BeMgN3", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nMg\n0.00 0.00 0.00\nBe\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.403, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16873", "zmatrix": "V\nAg 1 3.1\nN 1 2.0 2 45\nN 1 2.0 2 45 3 158\nO 1 1.7 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N][Ag]([N])([N])[N].[O].[O].[O].[O]\nV (1b) [N][V]([O])([O])([N])([N])[N]\nO (1b) [V]O[V]\nN (2c) [O][V][N]([V][O])([Ag])[Ag]", "cif_p1": "data_VAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAgN2O\n_chemical_formula_sum 'V1 Ag1 N2 O1'\n_cell_volume 62.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.44 0.5 0.5 1.0\n Ag Ag0 1 0.12 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.88 0.5 0.5 1.0\n", "composition": "AgN2OV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.44 0.50 0.50\nAg\n0.12 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.88 0.50 0.50", "composition_energy": 0.25, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16878", "zmatrix": "Nb\nFe 1 3.0\nN 2 2.1 1 45\nO 2 2.1 1 45 3 171\nO 1 1.8 4 101 3 103", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N][Fe]([O])([O])[N]\nN (1b) [O][Nb][N]([Nb][O])([Fe])[Fe]\nO (1c) [Fe]O[Fe].[O][Nb].[O][Nb]\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbFeNO2\n_chemical_formula_sum 'Nb1 Fe1 N1 O2'\n_cell_volume 68.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.19 0.5 0.5 1.0\n Fe Fe0 1 0.03 0.0 0.0 1.0\n N N2 1 0.07 0.0 0.5 1.0\n O O3 1 0.09 0.5 0.0 1.0\n O O4 1 0.64 0.5 0.5 1.0\n", "composition": "FeNNbO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.19 0.50 0.50\nFe\n0.03 0.00 0.00\nN\n0.07 0.00 0.50\nO\n0.09 0.50 0.00\nO\n0.64 0.50 0.50", "composition_energy": 0.261, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16881", "zmatrix": "Mo\nRh 1 3.4\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nO 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo]", "cif_p1": "data_MoRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoRhO3\n_chemical_formula_sum 'Mo1 Rh1 O3'\n_cell_volume 62.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.5 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoO3Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMo\n0.50 0.50 0.50\nRh\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.289, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16883", "zmatrix": "Ga\nB 1 2.9\nO 1 2.0 2 44\nO 1 1.9 3 101 2 106\nF 1 2.0 2 48 4 -73", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[F].[F]\nF (1b) F[Ga].[B].[B].[Ga]\nO (1c) [O][Ga]O[Ga][O].[B].[B]\nO (1d) [Ga]O[Ga]([O])[O]\nGa (1d) [O][Ga](F)F.[O].[O].[O]", "cif_p1": "data_GaBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaBO2F\n_chemical_formula_sum 'Ga1 B1 O2 F1'\n_cell_volume 59.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.48 0.5 0.5 1.0\n B B0 1 0.23 0.0 0.0 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.47 0.0 0.5 1.0\n", "composition": "BFGaO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.48 0.50 0.50\nB\n0.23 0.00 0.00\nO\n0.38 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.47 0.00 0.50", "composition_energy": 0.7650000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16893", "zmatrix": "Ge\nMo 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mo]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)([O])[N].[O].[F]", "cif_p1": "data_GeMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeMoNOF\n_chemical_formula_sum 'Ge1 Mo1 N1 O1 F1'\n_cell_volume 60.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.51 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeMoNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGe\n0.51 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6140000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16895", "zmatrix": "Ca\nNi 1 3.8\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nO (1b) [Ca]O[Ca]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [Ca]O[Ca]", "cif_p1": "data_CaNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNiO3\n_chemical_formula_sum 'Ca1 Ni1 O3'\n_cell_volume 83.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CaNiO3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nNi\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.433, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16913", "zmatrix": "Zn\nCo 1 3.1\nO 1 2.0 2 43\nO 1 2.0 3 76 2 69\nF 1 2.0 2 46 4 -103", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O][Co](F)(F)[O].[O].[O].[O].[O]\nF (1b) [O][Zn]F.[O][Zn].[Co].[Co]\nO (1c) [O][Zn]O[Zn][O].[Co].[Co]\nZn (1d) [O][Zn](F)(F)([O])([O])[O]\nO (1d) [Zn]O[Zn]([O])[O]", "cif_p1": "data_ZnCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnCoO2F\n_chemical_formula_sum 'Zn1 Co1 O2 F1'\n_cell_volume 60.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn1 1 0.46 0.5 0.5 1.0\n Co Co0 1 0.78 0.0 0.0 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.53 0.0 0.5 1.0\n", "composition": "CoFO2Zn", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZn\n0.46 0.50 0.50\nCo\n0.78 0.00 0.00\nO\n0.58 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.53 0.00 0.50", "composition_energy": 0.308, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16916", "zmatrix": "Nb\nB 1 3.1\nO 1 2.1 2 45\nO 1 2.1 2 45 3 163\nO 1 1.8 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Nb]O[Nb]\nNb (1b) [O][Nb]([O])([O])([O])([O])[O]\nO (2c) [O][Nb]O[Nb][O].[B].[B]", "cif_p1": "data_NbBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbBO3\n_chemical_formula_sum 'Nb1 B1 O3'\n_cell_volume 66.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.51 0.5 0.5 1.0\n B B0 1 0.21 0.0 0.0 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BNbO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNb\n0.51 0.50 0.50\nB\n0.21 0.00 0.00\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.419, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16922", "zmatrix": "Sc\nRe 1 3.0\nO 2 2.0 1 46\nO 2 2.0 1 46 3 -158\nO 1 2.2 3 70 4 -71", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O][Re]([O])([O])[O]\nSc (1b) [O][Sc]([O])([O])([O])([O])[O]\nO (1b) [Sc]O[Sc]([O])([O])([O])[O]\nO (2c) [O][Sc]1[Re]2O[Re]1[Sc]2[O]", "cif_p1": "data_ScReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScReO3\n_chemical_formula_sum 'Sc1 Re1 O3'\n_cell_volume 66.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.28 0.5 0.5 1.0\n Re Re0 1 0.5 0.0 0.0 1.0\n O O2 1 0.46 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.83 0.5 0.5 1.0\n", "composition": "O3ReSc", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.28 0.50 0.50\nRe\n0.50 0.00 0.00\nO\n0.46 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.83 0.50 0.50", "composition_energy": 0.265, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16925", "zmatrix": "Zr\nAs 1 3.7\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[As]\nZr (1b) [N][Zr]([N])([N])([N])([N])[N]\nN (3c) [Zr][N][Zr]", "cif_p1": "data_ZrAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrAsN3\n_chemical_formula_sum 'Zr1 As1 N3'\n_cell_volume 75.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsN3Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.585, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16926", "zmatrix": "Pd\nAu 1 3.5\nN 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Au]\nN (1b) [Pd][N][Pd]\nO (1c) [Pd]O[Pd]\nPd (1d) [N][Pd]([O])([O])([O])([O])[N]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_PdAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdAuNO2\n_chemical_formula_sum 'Pd1 Au1 N1 O2'\n_cell_volume 64.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AuNO2Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nPd\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.276, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16930", "zmatrix": "Li\nZr 1 3.0\nN 1 1.8 2 49\nO 1 1.8 2 48 3 140\nO 1 1.9 4 83 3 -84", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N][Zr]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Li][N]1([Li])[Zr]2O[Zr]1O2\nO (1c) [O][Zr]1O[Zr]1.[Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[O].[O]", "cif_p1": "data_LiZrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 3.67\n_cell_length_c 3.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiZrNO2\n_chemical_formula_sum 'Li1 Zr1 N1 O2'\n_cell_volume 49.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.52 0.5 0.5 1.0\n Zr Zr0 1 0.12 0.0 0.0 1.0\n N N2 1 0.47 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LiNO2Zr", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.52 0.50 0.50\nZr\n0.12 0.00 0.00\nN\n0.47 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.28300000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16931", "zmatrix": "Tl\nCr 1 3.4\nS 2 2.3 1 65\nO 2 2.1 1 53 3 -110\nO 2 1.7 4 92 1 52", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [S][Tl][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Cr]S([Tl])([Tl])[Cr].[O].[O].[Tl].[Tl]\nO (1c) [Cr]O[Cr].[Tl].[Tl]\nO (1d) O=[Cr]\nCr (1d) [O][Cr]([S])([S])([O])[O]", "cif_p1": "data_TlCrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlCrSO2\n_chemical_formula_sum 'Tl1 Cr1 S1 O2'\n_cell_volume 78.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.96 0.0 0.0 1.0\n Cr Cr1 1 0.59 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CrO2STl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.96 0.00 0.00\nCr\n0.59 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.0890000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16941", "zmatrix": "Cs\nBa 1 4.3\nO 1 2.5 2 55\nO 1 2.5 3 90 2 -45\nF 1 2.5 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ba]\nF (1b) F[Cs].[Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[O].[O].[O].[F].[F]", "cif_p1": "data_CsBaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.92\n_cell_length_b 4.92\n_cell_length_c 4.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsBaO2F\n_chemical_formula_sum 'Cs1 Ba1 O2 F1'\n_cell_volume 119.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Ba Ba0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaCsFO2", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nCs\n0.50 0.50 0.50\nBa\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.579, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16951", "zmatrix": "Ni\nRh 1 3.0\nN 1 1.9 2 46\nO 1 1.9 2 47 3 152\nO 1 1.8 4 97 3 99", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N][Rh]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ni][N]([Ni][O])([Rh])[Rh]\nO (1c) [O][Ni@]12O[Ni@]([Rh]1)([Rh]2)[O]\nNi (1d) [N][Ni]([O])([O])([O])([O])[N]\nO (1d) [Ni]O[Ni]([N])[N]", "cif_p1": "data_NiRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiRhNO2\n_chemical_formula_sum 'Ni1 Rh1 N1 O2'\n_cell_volume 53.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.45 0.5 0.5 1.0\n Rh Rh0 1 0.11 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n", "composition": "NNiO2Rh", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNi\n0.45 0.50 0.50\nRh\n0.11 0.00 0.00\nN\n0.37 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.93 0.50 0.50", "composition_energy": 0.257, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16956", "zmatrix": "Ti\nTl 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Tl].[Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [O][Tl]([O])[O].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TiTlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiTlO2F\n_chemical_formula_sum 'Ti1 Tl1 O2 F1'\n_cell_volume 81.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2TiTl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTi\n0.00 0.00 0.00\nTl\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8670000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16957", "zmatrix": "V\nV 1 2.9\nN 1 2.0 2 44\nN 1 2.0 2 44 3 177\nO 2 1.7 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nV (1a) [N][V]([N])([N])[N]\nV (1b) [N][V]([O])([O])([N])([N])[N]\nO (1b) [V]O[V]\nN (2c) [O][V][N]([V][O])([V])[V]", "cif_p1": "data_V2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural V2N2O\n_chemical_formula_sum 'V2 N2 O1'\n_cell_volume 59.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.3 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n N N3 1 0.39 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "N2OV2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.30 0.00 0.00\nV\n0.50 0.50 0.50\nN\n0.39 0.00 0.50\nN\n0.39 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.23, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16962", "zmatrix": "Y\nMo 1 3.6\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nMo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mo]\nY (1b) [N][Y]([N])([N])([N])([N])[N]\nN (3c) [Y][N][Y]", "cif_p1": "data_YMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMoN3\n_chemical_formula_sum 'Y1 Mo1 N3'\n_cell_volume 74.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MoN3Y", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nY\n0.50 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.335, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16966", "zmatrix": "Ni\nNi 1 3.2\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nN (1b) [Ni][N][Ni]\nO (1c) [Ni]O[Ni]\nNi (1d) [N][Ni]([O])([O])([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_Ni2NO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ni2NO2\n_chemical_formula_sum 'Ni2 N1 O2'\n_cell_volume 50.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NNi2O2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nNi\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.219, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16974", "zmatrix": "Zr\nCo 1 3.0\nN 2 2.1 1 46\nN 2 2.1 1 46 3 -164\nN 1 2.1 3 78 4 -78", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N][Co]([N])([N])[N]\nZr (1b) [N][Zr]([N])([N])([N])([N])[N]\nN (1b) [Zr][N][Zr]([N])([N])([N])[N]\nN (2c) [N][Zr][N]([Zr][N])([Co])[Co]", "cif_p1": "data_ZrCoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCoN3\n_chemical_formula_sum 'Zr1 Co1 N3'\n_cell_volume 70.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.47 0.5 0.5 1.0\n Co Co0 1 0.59 0.0 0.0 1.0\n N N2 1 0.58 0.0 0.5 1.0\n N N3 1 0.58 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "CoN3Zr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.47 0.50 0.50\nCo\n0.59 0.00 0.00\nN\n0.58 0.00 0.50\nN\n0.58 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.29000000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16987", "zmatrix": "Cs\nNi 1 3.9\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nN 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ni]\nN (1b) [Cs][N][Cs]\nCs (1b) [N][Cs].[N].[N].[N].[N].[N]\nN (2c) [Cs][N][Cs]", "cif_p1": "data_CsNiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsNiN3\n_chemical_formula_sum 'Cs1 Ni1 N3'\n_cell_volume 87.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Ni Ni0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CsN3Ni", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.50 0.50 0.50\nNi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.267, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16990", "zmatrix": "Rb\nFe 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Fe]\nF (1b) F[Rb].[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[F].[F]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbFeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.66\n_cell_length_b 4.66\n_cell_length_c 4.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbFeO2F\n_chemical_formula_sum 'Rb1 Fe1 O2 F1'\n_cell_volume 100.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Fe Fe0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeO2Rb", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nRb\n0.51 0.50 0.50\nFe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22299999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16995", "zmatrix": "Cr\nFe 1 3.3\nN 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nF 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Fe].[Fe]\nN (1c) [Fe][N][Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe](F)(F)([O])([O])[N]", "cif_p1": "data_CrFeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrFeNOF\n_chemical_formula_sum 'Cr1 Fe1 N1 O1 F1'\n_cell_volume 56.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFFeNO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.20700000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-16996", "zmatrix": "Cu\nW 1 3.0\nN 1 1.9 2 46\nN 1 1.9 2 46 3 153\nN 1 1.8 3 101 4 -100", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])([N])([N])[N].[N].[N]\nN (1b) [Cu][N][Cu]([N])([N])([N])[N]\nCu (1b) [N][Cu]([N])([N])([N])([N])[N]\nN (2c) [Cu]1[N@@]2[W]3[N@]41[W]2[N@]3[Cu]4", "cif_p1": "data_CuWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuWN3\n_chemical_formula_sum 'Cu1 W1 N3'\n_cell_volume 53.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n W W0 1 0.13 0.0 0.0 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n N N4 1 0.99 0.5 0.5 1.0\n", "composition": "CuN3W", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCu\n0.51 0.50 0.50\nW\n0.13 0.00 0.00\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nN\n0.99 0.50 0.50", "composition_energy": 0.279, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-16999", "zmatrix": "Al\nBi 1 3.4\nO 1 2.0 2 55\nO 1 2.0 2 55 3 120\nF 1 2.0 2 55 4 120", "atoms_params": {}, "local_env": "P4/mmm\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1c) F[Al].[Al]\nAl (1d) [O][Al](F)(F)([O])([O])[O]\nO (2e) [Al]O[Al]", "cif_p1": "data_AlBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBiO2F\n_chemical_formula_sum 'Al1 Bi1 O2 F1'\n_cell_volume 59.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlBiFO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.1930000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17000", "zmatrix": "La\nOs 1 3.4\nN 2 2.0 1 54\nO 2 2.0 1 48 3 131\nO 2 2.0 4 80 1 -52", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La]([O])([O])([O])([O])([O])([O])([N])([N])[N].[O].[O]\nN (1b) [La][N]([Os])([Os])[La]\nO (1c) [La]O[Os]O[Os]O[La]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]([O])[O]", "cif_p1": "data_LaOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaOsNO2\n_chemical_formula_sum 'La1 Os1 N1 O2'\n_cell_volume 65.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.04 0.0 0.0 1.0\n Os Os1 1 0.52 0.5 0.5 1.0\n N N2 1 0.53 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "LaNO2Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLa\n0.04 0.00 0.00\nOs\n0.52 0.50 0.50\nN\n0.53 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.243, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17003", "zmatrix": "Sn\nOs 1 3.2\nN 1 2.1 2 43\nN 1 2.1 2 43 3 173\nO 1 2.2 4 75 3 -75", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Sn]([N])([N])[N].[O][Sn]\nSn (1b) [N][Sn]([O])([N])[N].[N].[O]\nN (2c) [O][Sn][N]([Sn][O])([Os])[Os]", "cif_p1": "data_SnOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnOsN2O\n_chemical_formula_sum 'Sn1 Os1 N2 O1'\n_cell_volume 69.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.58 0.5 0.5 1.0\n Os Os0 1 0.27 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "N2OOsSn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSn\n0.58 0.50 0.50\nOs\n0.27 0.00 0.00\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.802, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17007", "zmatrix": "Al\nW 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nAl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Al]\nN (1c) [W][N][W]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (2e) [W]O[W]", "cif_p1": "data_AlWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlWNO2\n_chemical_formula_sum 'Al1 W1 N1 O2'\n_cell_volume 64.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlNO2W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAl\n0.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7610000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17009", "zmatrix": "Cr\nGe 1 3.3\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)([O])[N].[O].[F]", "cif_p1": "data_CrGeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.85\n_cell_length_b 3.85\n_cell_length_c 3.85\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrGeNOF\n_chemical_formula_sum 'Cr1 Ge1 N1 O1 F1'\n_cell_volume 57.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFGeNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5730000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17011", "zmatrix": "Mg\nOs 1 3.6\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mg]\nF (1b) F[Os].[Os]\nO (1c) [Os]O[Os]\nOs (1d) [O][Os](F)(F)([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_MgOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgOsO2F\n_chemical_formula_sum 'Mg1 Os1 O2 F1'\n_cell_volume 68.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMgO2Os", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.00 0.00 0.00\nOs\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.318, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17016", "zmatrix": "In\nRh 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Rh]\nN (1b) [In][N][In]\nIn (1b) [N][In]([N])[N].[N].[N].[N]\nN (2c) [In][N][In]", "cif_p1": "data_InRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InRhN3\n_chemical_formula_sum 'In1 Rh1 N3'\n_cell_volume 70.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "InN3Rh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIn\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.859, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17019", "zmatrix": "Mn\nCu 1 3.5\nS 1 2.3 2 39\nO 1 2.0 2 55 3 149\nO 1 2.3 3 63 2 65", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [S][Cu][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Mn]S([Mn][O])([Cu])[Cu]\nO (1c) [Mn]O[Mn].[Cu].[Cu]\nO (1d) [Mn]O[Mn]([S])[S]\nMn (1d) [O][Mn]([S])([S])([O])([O])[O]", "cif_p1": "data_MnCuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCuSO2\n_chemical_formula_sum 'Mn1 Cu1 S1 O2'\n_cell_volume 67.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.57 0.5 0.5 1.0\n Cu Cu0 1 0.06 0.0 0.0 1.0\n S S2 1 0.32 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuMnO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMn\n0.57 0.50 0.50\nCu\n0.06 0.00 0.00\nS\n0.32 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.41200000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17027", "zmatrix": "Rb\nTl 1 4.8\nS 1 2.8 2 55\nO 1 2.8 2 55 3 120\nO 1 2.8 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Tl]\nS (1b) [Rb]S[Rb]\nO (1c) [Rb]O[Rb]\nRb (1d) [O][Rb].[O].[O].[O].[S].[S]\nO (1d) [Rb]O[Rb]", "cif_p1": "data_RbTlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.56\n_cell_length_b 5.56\n_cell_length_c 5.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTlSO2\n_chemical_formula_sum 'Rb1 Tl1 S1 O2'\n_cell_volume 171.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2RbSTl", "crystal_llm_rep": "5.6 5.6 5.6\n90 90 90\nRb\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.114, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17032", "zmatrix": "Ni\nPb 1 3.7\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ni]\nPb (1b) [O][Pb]([O])([O])[O].[O].[O]\nO (1b) [Pb]O[Pb]\nO (2c) [Pb]O[Pb]", "cif_p1": "data_NiPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiPbO3\n_chemical_formula_sum 'Ni1 Pb1 O3'\n_cell_volume 77.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NiO3Pb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNi\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8580000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17039", "zmatrix": "Re\nAu 1 3.7\nS 1 2.3 2 40\nO 1 2.1 2 55 3 145\nO 1 1.8 4 90 3 114", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [S][Au][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Re]S([Re][O])([Au])[Au]\nO (1c) [O][Re]O[Re][O].[Au].[Au]\nRe (1d) [O][Re]([S])([S])([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAuSO2\n_chemical_formula_sum 'Re1 Au1 S1 O2'\n_cell_volume 76.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.57 0.5 0.5 1.0\n Au Au0 1 0.05 0.0 0.0 1.0\n S S2 1 0.34 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "AuO2ReS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRe\n0.57 0.50 0.50\nAu\n0.05 0.00 0.00\nS\n0.34 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.499, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17044", "zmatrix": "Cd\nSi 1 3.4\nO 2 1.9 1 52\nO 2 1.8 3 95 1 134\nF 2 1.9 1 51 3 -128", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[Si].[Si].[Cd].[Cd]\nO (1c) [Si]O[Si].[Cd].[Cd]\nSi (1d) [O][Si](F)(F)([O])([O])[O]\nO (1d) [Si]O[Si]", "cif_p1": "data_CdSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSiO2F\n_chemical_formula_sum 'Cd1 Si1 O2 F1'\n_cell_volume 58.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.53 0.5 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "CdFO2Si", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCd\n0.00 0.00 0.00\nSi\n0.53 0.50 0.50\nO\n0.49 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.533378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17049", "zmatrix": "Ga\nW 1 3.5\nS 1 2.2 2 43\nO 1 2.3 2 42 3 170\nO 1 2.4 4 70 3 -74", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O][W]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Ga]S([W])([W])[Ga].[O].[O]\nO (1c) [Ga]O[Ga].[O].[O].[W].[W]\nGa (1d) [O][Ga]([S])[S].[O].[O].[O]\nO (1d) [O][Ga][O].[O][Ga]", "cif_p1": "data_GaWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaWSO2\n_chemical_formula_sum 'Ga1 W1 S1 O2'\n_cell_volume 76.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.57 0.5 0.5 1.0\n W W0 1 0.15 0.0 0.0 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GaO2SW", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.57 0.50 0.50\nW\n0.15 0.00 0.00\nS\n0.41 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8760000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17057", "zmatrix": "Tl\nRe 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nN (1b) [Tl][N][Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [N][Tl]([O])[N].[O].[O].[O]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlReNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlReNO2\n_chemical_formula_sum 'Tl1 Re1 N1 O2'\n_cell_volume 74.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2ReTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.935, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17060", "zmatrix": "Sr\nCd 1 3.8\nN 1 2.2 2 55\nN 1 2.2 2 55 3 120\nN 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cd]\nSr (1b) [N][Sr][N].[N].[N].[N].[N]\nN (1b) [Sr][N][Sr]\nN (2c) [Sr][N][Sr]", "cif_p1": "data_SrCdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCdN3\n_chemical_formula_sum 'Sr1 Cd1 N3'\n_cell_volume 83.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CdN3Sr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6699999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17064", "zmatrix": "Cr\nAg 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Ag].[Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [O][Ag](F)(F)([O])([O])[O]", "cif_p1": "data_CrAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAgO2F\n_chemical_formula_sum 'Cr1 Ag1 O2 F1'\n_cell_volume 73.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgCrFO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCr\n0.00 0.00 0.00\nAg\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22099999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17069", "zmatrix": "Sc\nTl 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[Tl].[Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [O][Tl]([O])[O].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_ScTlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTlO2F\n_chemical_formula_sum 'Sc1 Tl1 O2 F1'\n_cell_volume 83.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2ScTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSc\n0.00 0.00 0.00\nTl\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8690000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17074", "zmatrix": "Mo\nPd 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 90 2 -44\nO 1 2.0 3 89 2 45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nN (1b) [Mo][N][Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo]([O])([O])([O])([O])[N]", "cif_p1": "data_MoPdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoPdNO2\n_chemical_formula_sum 'Mo1 Pd1 N1 O2'\n_cell_volume 61.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoNO2Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMo\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29300000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17077", "zmatrix": "Ba\nY 1 4.3\nO 1 2.5 2 54\nO 1 2.5 3 89 2 -45\nF 1 2.5 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Y]\nF (1b) F[Ba].[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[F].[F]", "cif_p1": "data_BaYO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.9\n_cell_length_b 4.9\n_cell_length_c 4.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaYO2F\n_chemical_formula_sum 'Ba1 Y1 O2 F1'\n_cell_volume 117.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Y Y0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFO2Y", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.51 0.50 0.50\nY\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6060000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17081", "zmatrix": "Sc\nCu 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nN 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cu]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]\nN (2c) [Sc][N][Sc]", "cif_p1": "data_ScCuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCuN3\n_chemical_formula_sum 'Sc1 Cu1 N3'\n_cell_volume 71.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "CuN3Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.231, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17090", "zmatrix": "Ni\nTe 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nTe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Te]\nNi (1b) [N][Ni]([N])([N])([N])([N])[N]\nN (3c) [Ni][N][Ni]", "cif_p1": "data_NiTeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiTeN3\n_chemical_formula_sum 'Ni1 Te1 N3'\n_cell_volume 55.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NiTe", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNi\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6200000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17105", "zmatrix": "Hg\nOs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hg]\nOs (1b) [N][Os]([N])([N])([N])([N])[N]\nN (3c) [Os][N][Os]", "cif_p1": "data_HgOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgOsN3\n_chemical_formula_sum 'Hg1 Os1 N3'\n_cell_volume 62.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHg\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.629, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17115", "zmatrix": "Na\nCu 1 3.8\nN 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cu]\nF (1b) F[Na].[Na]\nN (1c) [Na][N][Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[N].[N].[O].[F].[F]", "cif_p1": "data_NaCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaCuNOF\n_chemical_formula_sum 'Na1 Cu1 N1 O1 F1'\n_cell_volume 85.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CuFNNaO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nNa\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.21400000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17124", "zmatrix": "Ba\nSb 1 4.5\nN 1 2.6 2 54\nO 1 2.6 3 89 2 -45\nF 1 2.6 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Ba].[Ba]\nN (1c) [Ba][N][Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[F].[F]", "cif_p1": "data_BaSbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.19\n_cell_length_b 5.19\n_cell_length_c 5.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSbNOF\n_chemical_formula_sum 'Ba1 Sb1 N1 O1 F1'\n_cell_volume 140.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFNOSb", "crystal_llm_rep": "5.2 5.2 5.2\n90 90 90\nBa\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.992, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17132", "zmatrix": "Os\nOs 1 2.9\nN 1 2.0 2 45\nO 2 2.2 3 80 1 -89\nF 4 2.1 1 44 2 -100", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N][Os](F)(F)[N]\nF (1b) F[Os]1[Os]([O])[Os][Os]1[O]\nN (1c) [O][Os][N]([Os][O])([Os])[Os]\nOs (1d) [N][Os](=O)([O])[N]\nO (1d) [Os]O[Os].[F].[F]", "cif_p1": "data_Os2NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Os2NOF\n_chemical_formula_sum 'Os2 N1 O1 F1'\n_cell_volume 65.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os0 1 0.69 0.0 0.0 1.0\n Os Os1 1 0.79 0.5 0.5 1.0\n N N3 1 0.7 0.5 0.0 1.0\n O O4 1 0.24 0.5 0.5 1.0\n F F2 1 0.39 0.0 0.5 1.0\n", "composition": "FNOOs2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nOs\n0.69 0.00 0.00\nOs\n0.79 0.50 0.50\nN\n0.70 0.50 0.00\nO\n0.24 0.50 0.50\nF\n0.39 0.00 0.50", "composition_energy": 0.253, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17135", "zmatrix": "Nb\nPt 1 3.4\nS 2 2.3 1 44\nO 1 2.3 2 45 3 176\nO 1 1.8 4 99 3 112", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O][Pt]([S])([S])[O]\nS (1b) [O][Nb]S([Nb][O])([Pt])[Pt]\nO (1c) [O][Nb@]12O[Nb@]([Pt]1)([Pt]2)[O]\nO (1d) O=[Nb]\nNb (1d) [O][Nb]([S])([S])([O])[O]", "cif_p1": "data_NbPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbPtSO2\n_chemical_formula_sum 'Nb1 Pt1 S1 O2'\n_cell_volume 89.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.53 0.5 0.5 1.0\n Pt Pt0 1 0.22 0.0 0.0 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "NbO2PtS", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nNb\n0.53 0.50 0.50\nPt\n0.22 0.00 0.00\nS\n0.33 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.533, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17139", "zmatrix": "Li\nMg 1 3.6\nS 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nMg (1a) [S][Mg][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Li]S[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[S].[S]", "cif_p1": "data_LiMgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiMgSO2\n_chemical_formula_sum 'Li1 Mg1 S1 O2'\n_cell_volume 69.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LiMgO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLi\n0.51 0.50 0.50\nMg\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.53, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17148", "zmatrix": "Sr\nOs 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [N][Sr][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Os].[Os]\nN (1c) [Os][N][Os]\nOs (1d) [N][Os](F)(F)([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_SrOsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrOsNOF\n_chemical_formula_sum 'Sr1 Os1 N1 O1 F1'\n_cell_volume 70.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOOsSr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSr\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.45099999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17149", "zmatrix": "Li\nFe 1 3.0\nN 2 1.9 1 49\nO 2 1.9 1 46 3 145\nO 2 1.7 3 95 4 -100", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li][O].[N].[N].[O].[O].[O].[O].[O]\nN (1b) [Li][N]([Fe])([Fe])[Li]\nO (1c) [O][Fe]O[Fe]([O])([Li])[Li]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]", "cif_p1": "data_LiFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiFeNO2\n_chemical_formula_sum 'Li1 Fe1 N1 O2'\n_cell_volume 51.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.12 0.0 0.0 1.0\n Fe Fe1 1 0.51 0.5 0.5 1.0\n N N2 1 0.46 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "FeLiNO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.12 0.00 0.00\nFe\n0.51 0.50 0.50\nN\n0.46 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.227, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17152", "zmatrix": "Sc\nOs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 -120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [N][Sc]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nOs (1b) [N][Os]([O])([O])([N])([N])[N]\nO (1b) [Os]O[Os]\nN (2c) [Os][N][Os]", "cif_p1": "data_ScOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScOsN2O\n_chemical_formula_sum 'Sc1 Os1 N2 O1'\n_cell_volume 59.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 1.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OOsSc", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSc\n1.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.254, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17153", "zmatrix": "Fe\nBi 1 3.2\nN 1 2.2 2 45\nO 1 2.2 2 44 3 169\nO 2 2.3 3 72 4 74", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [N][Fe]([O])([O])[N]\nN (1b) [O][Bi][N]([Bi][O])([Fe])[Fe]\nO (1c) [Fe]O[Fe].[O][Bi].[O][Bi]\nO (1d) [Bi]O[Bi]([O])[O].[N].[N]\nBi (1d) [O][Bi]([O])[O].[N].[N].[O]", "cif_p1": "data_FeBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeBiNO2\n_chemical_formula_sum 'Fe1 Bi1 N1 O2'\n_cell_volume 78.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.41 0.0 0.0 1.0\n Bi Bi1 1 0.65 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.13 0.5 0.5 1.0\n", "composition": "BiFeNO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nFe\n0.41 0.00 0.00\nBi\n0.65 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.13 0.50 0.50", "composition_energy": 0.7200000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17154", "zmatrix": "Hf\nTa 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hf]\nF (1b) F[Ta].[Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_HfTaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTaO2F\n_chemical_formula_sum 'Hf1 Ta1 O2 F1'\n_cell_volume 72.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfO2Ta", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.323, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17158", "zmatrix": "Ba\nCu 1 3.6\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nO 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Cu]O[Cu]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) [Cu][N][Cu]", "cif_p1": "data_BaCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCuN2O\n_chemical_formula_sum 'Ba1 Cu1 N2 O1'\n_cell_volume 68.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaCuN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.567, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17159", "zmatrix": "Rb\nTl 1 4.1\nN 2 2.4 1 55\nN 2 2.4 3 90 1 -45\nN 2 2.4 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_RbTlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.7\n_cell_length_b 4.7\n_cell_length_c 4.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbTlN3\n_chemical_formula_sum 'Rb1 Tl1 N3'\n_cell_volume 104.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3RbTl", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nRb\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.927, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17161", "zmatrix": "Tl\nMo 1 3.6\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nMo (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Mo]\nTl (1b) [N][Tl]([N])[N].[N].[N].[N]\nN (3c) [Tl][N][Tl]", "cif_p1": "data_TlMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlMoN3\n_chemical_formula_sum 'Tl1 Mo1 N3'\n_cell_volume 73.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MoN3Tl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.50 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.9430000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17166", "zmatrix": "Ca\nGe 1 4.2\nS 1 2.4 2 54\nO 1 2.4 3 90 2 -44\nO 1 2.4 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Ge]\nS (1b) [Ca]S[Ca]\nO (1c) [Ca]O[Ca]\nO (1d) [Ca]O[Ca]\nCa (1d) [O][Ca][O].[O].[O].[S].[S]", "cif_p1": "data_CaGeSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.84\n_cell_length_b 4.84\n_cell_length_c 4.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaGeSO2\n_chemical_formula_sum 'Ca1 Ge1 S1 O2'\n_cell_volume 113.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CaGeO2S", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCa\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.0110000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17171", "zmatrix": "Rb\nIn 1 3.8\nS 2 2.5 1 64\nO 2 2.4 1 53 3 -111\nO 2 2.6 3 72 4 88", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Rb]S([In])([In])([Rb])([Rb])[Rb].[O].[O]\nO (1c) [In]O[In]([Rb])[Rb]\nIn (1d) [O][In]([O])[O].[O].[S].[S]\nO (1d) [S][In][S].[O][In]", "cif_p1": "data_RbInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 4.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbInSO2\n_chemical_formula_sum 'Rb1 In1 S1 O2'\n_cell_volume 107.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.97 0.0 0.0 1.0\n In In1 1 0.59 0.5 0.5 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "InO2RbS", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nRb\n0.97 0.00 0.00\nIn\n0.59 0.50 0.50\nS\n0.43 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 1.0330000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17199", "zmatrix": "Cr\nIr 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cr]\nO (1b) [Ir]O[Ir]\nIr (1b) [N][Ir]([O])([O])([N])([N])[N]\nN (2c) [Ir][N][Ir]", "cif_p1": "data_CrIrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrIrN2O\n_chemical_formula_sum 'Cr1 Ir1 N2 O1'\n_cell_volume 59.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrIrN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCr\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28600000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17201", "zmatrix": "Ti\nNi 1 2.9\nO 1 2.0 2 44\nO 1 2.0 2 44 3 178\nO 1 1.7 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [O][Ni]([O])([O])[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (1b) [Ti]O[Ti]\nO (2c) [O][Ti]O[Ti][O].[Ni].[Ni]", "cif_p1": "data_TiNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNiO3\n_chemical_formula_sum 'Ti1 Ni1 O3'\n_cell_volume 58.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.43 0.5 0.5 1.0\n Ni Ni0 1 0.22 0.0 0.0 1.0\n O O2 1 0.33 0.0 0.5 1.0\n O O3 1 0.33 0.5 0.0 1.0\n O O4 1 0.87 0.5 0.5 1.0\n", "composition": "NiO3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.43 0.50 0.50\nNi\n0.22 0.00 0.00\nO\n0.33 0.00 0.50\nO\n0.33 0.50 0.00\nO\n0.87 0.50 0.50", "composition_energy": 0.212, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17204", "zmatrix": "Cs\nMo 1 3.9\nN 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nO 1 2.2 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Mo]\nN (1b) [Cs][N][Cs]\nO (1c) [Cs]O[Cs]\nO (1d) [Cs]O[Cs]\nCs (1d) [O][Cs].[N].[N].[O].[O].[O]", "cif_p1": "data_CsMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMoNO2\n_chemical_formula_sum 'Cs1 Mo1 N1 O2'\n_cell_volume 90.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Mo Mo0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsMoNO2", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.50 0.50 0.50\nMo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.29000000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17207", "zmatrix": "Ti\nTl 1 3.4\nS 1 2.5 2 61\nO 1 2.3 2 44 3 136\nO 3 2.3 2 49 4 -78", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O][Ti]([S])([S])[O]\nS (1b) [O][Tl]1[Ti]2S[Ti]1[Tl]2[O]\nO (1c) [Ti]O[Ti].[O][Tl].[O][Tl]\nTl (1d) [O][Tl]([O])[O].[O]\nO (1d) [Tl]O[Tl]([O])[O].[S].[S]", "cif_p1": "data_TiTlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.51\n_cell_length_b 4.51\n_cell_length_c 4.51\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiTlSO2\n_chemical_formula_sum 'Ti1 Tl1 S1 O2'\n_cell_volume 91.98\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.32 0.0 0.0 1.0\n Tl Tl1 1 0.57 0.5 0.5 1.0\n S S2 1 0.1 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "O2STiTl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nTi\n0.32 0.00 0.00\nTl\n0.57 0.50 0.50\nS\n0.10 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 1.0910000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17212", "zmatrix": "Y\nB 1 3.1\nN 2 1.8 1 55\nN 2 1.8 3 90 1 -45\nN 2 1.8 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [N][Y]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nB (1b) [N][B]([N])([N])[N].[N].[N]\nN (3c) [B][N][B]", "cif_p1": "data_YBN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YBN3\n_chemical_formula_sum 'Y1 B1 N3'\n_cell_volume 44.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n B B1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BN3Y", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nY\n0.00 0.00 0.00\nB\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.459, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17219", "zmatrix": "Ti\nAu 1 3.1\nN 1 2.1 2 44\nO 1 2.1 2 44 3 168\nO 1 1.8 4 101 3 102", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N][Au]([O])([O])[N]\nN (1b) [O][Ti][N]([Ti][O])([Au])[Au]\nO (1c) [O][Ti]O[Ti][O].[Au].[Au]\nTi (1d) [N][Ti]([O])([O])([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAuNO2\n_chemical_formula_sum 'Ti1 Au1 N1 O2'\n_cell_volume 66.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.53 0.5 0.5 1.0\n Au Au0 1 0.25 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AuNO2Ti", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.53 0.50 0.50\nAu\n0.25 0.00 0.00\nN\n0.42 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.245, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17224", "zmatrix": "Cu\nNi 1 2.9\nO 1 2.0 2 44\nO 1 2.0 2 44 3 175\nO 1 1.9 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nNi (1a) [O][Ni]([O])([O])[O]\nO (1b) [Cu]O[Cu]([O])([O])([O])[O]\nCu (1b) [O][Cu]([O])([O])([O])([O])[O]\nO (2c) [O][Cu]O[Cu][O].[Ni].[Ni]", "cif_p1": "data_CuNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuNiO3\n_chemical_formula_sum 'Cu1 Ni1 O3'\n_cell_volume 57.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n Ni Ni0 1 0.28 0.0 0.0 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CuNiO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCu\n0.51 0.50 0.50\nNi\n0.28 0.00 0.00\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.2, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17233", "zmatrix": "V\nGe 1 3.2\nN 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N][V]([O])([O])([N])([N])[N].[O].[O].[O].[O].[O].[O]\nN (1b) [Ge][N][Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge]([O])([O])[O].[N].[O]", "cif_p1": "data_VGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VGeNO2\n_chemical_formula_sum 'V1 Ge1 N1 O2'\n_cell_volume 52.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeNO2V", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nV\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5840000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17250", "zmatrix": "Cr\nGe 1 3.8\nN 2 2.0 1 68\nN 2 2.0 3 88 1 67\nN 2 1.8 1 46 3 132", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N][Cr]([N])([N])[N].[N].[N].[N].[N]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (1b) [N][Ge]([N])([N])[N].[N][Ge]\nN (2c) [N][Ge][N]([Ge][N])([Cr])[Cr]", "cif_p1": "data_CrGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrGeN3\n_chemical_formula_sum 'Cr1 Ge1 N3'\n_cell_volume 56.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.94 0.0 0.0 1.0\n Ge Ge1 1 0.27 0.5 0.5 1.0\n N N2 1 0.17 0.0 0.5 1.0\n N N3 1 0.17 0.5 0.0 1.0\n N N4 1 0.75 0.5 0.5 1.0\n", "composition": "CrGeN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.94 0.00 0.00\nGe\n0.27 0.50 0.50\nN\n0.17 0.00 0.50\nN\n0.17 0.50 0.00\nN\n0.75 0.50 0.50", "composition_energy": 0.601, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17251", "zmatrix": "Co\nRh 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_CoRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoRhNOF\n_chemical_formula_sum 'Co1 Rh1 N1 O1 F1'\n_cell_volume 64.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFNORh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCo\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.246, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17252", "zmatrix": "Ta\nCr 1 3.0\nN 2 2.1 1 45\nO 1 2.1 2 44 3 -180\nO 1 1.9 4 98 3 100", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N][Cr]([O])([O])[N]\nN (1b) [O][Ta][N]([Ta][O])([Cr])[Cr]\nO (1c) [O][Ta]O[Ta][O].[Cr].[Cr]\nTa (1d) [N][Ta]([O])([O])([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaCrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCrNO2\n_chemical_formula_sum 'Ta1 Cr1 N1 O2'\n_cell_volume 69.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.45 0.5 0.5 1.0\n Cr Cr0 1 0.29 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.92 0.5 0.5 1.0\n", "composition": "CrNO2Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.45 0.50 0.50\nCr\n0.29 0.00 0.00\nN\n0.36 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.92 0.50 0.50", "composition_energy": 0.28500000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17255", "zmatrix": "V\nFe 1 3.2\nN 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nV (1a) [N][V]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1c) [Fe][N][Fe]\nFe (1d) [N][Fe]([O])([O])([O])([O])[N]\nO (2e) [Fe]O[Fe]", "cif_p1": "data_VFeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VFeNO2\n_chemical_formula_sum 'V1 Fe1 N1 O2'\n_cell_volume 50.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeNO2V", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nV\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.218, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17258", "zmatrix": "Li\nPb 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pb]\nF (1b) [Li]F.[Li]\nN (1c) [Li][N][Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[F].[F]", "cif_p1": "data_LiPbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiPbNOF\n_chemical_formula_sum 'Li1 Pb1 N1 O1 F1'\n_cell_volume 67.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNOPb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLi\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8670000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17267", "zmatrix": "Na\nHf 1 3.6\nN 2 2.1 1 49\nN 2 2.1 1 49 3 137\nO 2 2.0 3 97 4 -96", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [N][Na].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Hf]O[Hf]\nHf (1b) [N][Hf]([O])([O])([N])([N])[N]\nN (2c) [O][Hf][N]([Hf][O])([Na])[Na]", "cif_p1": "data_NaHfN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaHfN2O\n_chemical_formula_sum 'Na1 Hf1 N2 O1'\n_cell_volume 77.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.05 0.0 0.0 1.0\n Hf Hf1 1 0.5 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n N N3 1 0.44 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "HfN2NaO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.05 0.00 0.00\nHf\n0.50 0.50 0.50\nN\n0.44 0.00 0.50\nN\n0.44 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.3, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17276", "zmatrix": "Re\nAu 1 3.5\nO 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Re].[Re]\nO (1c) [Re]O[Re]\nRe (1d) [O][Re](F)(F)([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReAuO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAuO2F\n_chemical_formula_sum 'Re1 Au1 O2 F1'\n_cell_volume 64.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFO2Re", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.275, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17279", "zmatrix": "Zr\nCu 1 3.0\nN 2 2.1 1 45\nO 1 2.1 2 45 3 -175\nO 1 2.2 3 78 4 85", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N][Cu]([O])([O])[N]\nN (1b) [O][Zr][N]([Zr][O])([Cu])[Cu]\nO (1c) [O][Zr]O[Zr][O].[Cu].[Cu]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]([N])[N]", "cif_p1": "data_ZrCuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCuNO2\n_chemical_formula_sum 'Zr1 Cu1 N1 O2'\n_cell_volume 74.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.58 0.5 0.5 1.0\n Cu Cu0 1 0.46 0.0 0.0 1.0\n N N2 1 0.47 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "CuNO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.58 0.50 0.50\nCu\n0.46 0.00 0.00\nN\n0.47 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.263, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17280", "zmatrix": "Sr\nMn 1 4.0\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [N][Sr][O].[N].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrMnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMnNOF\n_chemical_formula_sum 'Sr1 Mn1 N1 O1 F1'\n_cell_volume 98.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.51 0.5 0.5 1.0\n Mn Mn0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNOSr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.51 0.50 0.50\nMn\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.427, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17283", "zmatrix": "Fe\nAs 1 3.4\nN 1 1.9 2 54\nO 1 1.9 3 89 2 -45\nF 1 1.9 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Fe].[Fe]\nN (1c) [Fe][N][Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [N][Fe](F)(F)([O])([O])[N]", "cif_p1": "data_FeAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAsNOF\n_chemical_formula_sum 'Fe1 As1 N1 O1 F1'\n_cell_volume 58.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFFeNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.501, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17288", "zmatrix": "Be\nHg 1 3.6\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Hg][N][Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg]([O])([O])([O])([O])[N]", "cif_p1": "data_BeHgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeHgNO2\n_chemical_formula_sum 'Be1 Hg1 N1 O2'\n_cell_volume 71.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeHgNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nBe\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.659, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17292", "zmatrix": "Ga\nW 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[W]\nF (1b) F[Ga].[Ga]\nO (1c) [Ga]O[Ga]\nO (1d) [Ga]O[Ga]\nGa (1d) [O][Ga]([O])[O].[O].[F].[F]", "cif_p1": "data_GaWO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaWO2F\n_chemical_formula_sum 'Ga1 W1 O2 F1'\n_cell_volume 60.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.51 0.5 0.5 1.0\n W W0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaO2W", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGa\n0.51 0.50 0.50\nW\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6520000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17293", "zmatrix": "Rb\nCr 1 3.5\nN 2 2.0 1 55\nO 2 2.0 3 90 1 135\nF 2 2.0 4 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [N][Rb].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Cr].[Cr]\nN (1c) [Cr][N][Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [N][Cr](F)(F)([O])([O])[N]", "cif_p1": "data_RbCrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCrNOF\n_chemical_formula_sum 'Rb1 Cr1 N1 O1 F1'\n_cell_volume 67.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFNORb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23399999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17294", "zmatrix": "Tl\nSb 1 3.8\nO 2 2.2 1 53\nO 2 2.0 3 93 1 134\nF 2 2.2 1 52 4 -63", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Sb].[Sb].[Tl].[Tl]\nO (1c) [Sb]O[Sb].[Tl].[Tl]\nSb (1d) [O][Sb]([O])[O].[O].[F].[F]\nO (1d) [Sb]O[Sb]", "cif_p1": "data_TlSbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlSbO2F\n_chemical_formula_sum 'Tl1 Sb1 O2 F1'\n_cell_volume 82.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.01 0.0 0.0 1.0\n Sb Sb1 1 0.52 0.5 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "FO2SbTl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.01 0.00 0.00\nSb\n0.52 0.50 0.50\nO\n0.49 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 1.2990000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17297", "zmatrix": "Sc\nMo 1 3.1\nN 2 2.1 1 44\nO 1 2.1 2 43 3 -179\nO 1 2.1 3 71 4 77", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N][Mo]([O])([O])[N]\nN (1b) [O][Sc][N]([Sc][O])([Mo])[Mo]\nO (1c) [O][Sc]O[Sc][O].[Mo].[Mo]\nSc (1d) [N][Sc]([O])([O])([O])([O])[N]\nO (1d) [Sc]O[Sc]([O])([O])([N])[N]", "cif_p1": "data_ScMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScMoNO2\n_chemical_formula_sum 'Sc1 Mo1 N1 O2'\n_cell_volume 66.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.53 0.5 0.5 1.0\n Mo Mo0 1 0.25 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MoNO2Sc", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.53 0.50 0.50\nMo\n0.25 0.00 0.00\nN\n0.36 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.264, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17298", "zmatrix": "Ca\nOs 1 3.5\nO 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nOs (1b) [O][Os]([O])([O])([O])([O])[O]\nO (1b) [Os]O[Os]\nO (2c) [Os]O[Os]", "cif_p1": "data_CaOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaOsO3\n_chemical_formula_sum 'Ca1 Os1 O3'\n_cell_volume 62.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaO3Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.00 0.00 0.00\nOs\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.45499999999999996, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17300", "zmatrix": "In\nPb 1 3.7\nO 2 2.2 1 54\nO 2 2.2 1 54 3 121\nO 2 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[In]\nPb (1b) [O][Pb]([O])([O])[O].[O].[O]\nO (1b) [Pb]O[Pb]\nO (2c) [Pb]O[Pb]", "cif_p1": "data_InPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InPbO3\n_chemical_formula_sum 'In1 Pb1 O3'\n_cell_volume 79.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InO3Pb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nIn\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.4420000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17305", "zmatrix": "Cd\nSi 1 3.3\nO 2 2.1 1 45\nO 2 2.1 1 45 3 163\nO 1 2.2 3 66 4 68", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [O][Si]([O])([O])[O]\nO (1b) [Cd]O[Cd]([O])([O])([O])[O]\nCd (1b) [O][Cd]([O])([O])([O])([O])[O]\nO (2c) [Si]O[Si].[O][Cd].[O][Cd]", "cif_p1": "data_CdSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSiO3\n_chemical_formula_sum 'Cd1 Si1 O3'\n_cell_volume 73.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.57 0.5 0.5 1.0\n Si Si0 1 0.25 0.0 0.0 1.0\n O O2 1 0.35 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "CdO3Si", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.57 0.50 0.50\nSi\n0.25 0.00 0.00\nO\n0.35 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.543378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17322", "zmatrix": "Fe\nTe 1 3.5\nO 1 2.0 2 54\nO 1 2.0 3 90 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Fe].[Fe]\nO (1c) [Fe]O[Fe]\nO (1d) [Fe]O[Fe]\nFe (1d) [O][Fe](F)(F)([O])([O])[O]", "cif_p1": "data_FeTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeTeO2F\n_chemical_formula_sum 'Fe1 Te1 O2 F1'\n_cell_volume 66.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FFeO2Te", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nFe\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5810000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17331", "zmatrix": "Be\nHg 1 3.5\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Hg]O[Hg]\nHg (1b) [O][Hg]([O])([O])([O])([O])[O]\nO (2c) [Hg]O[Hg]", "cif_p1": "data_BeHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeHgO3\n_chemical_formula_sum 'Be1 Hg1 O3'\n_cell_volume 68.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeHgO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBe\n0.00 0.00 0.00\nHg\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6500000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17345", "zmatrix": "Sr\nRh 1 3.5\nS 2 2.3 1 62\nO 2 2.2 1 47 3 -125\nO 2 2.0 4 81 1 59", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Rh]S([Rh][O])([Sr])([Sr])([Sr])[Sr]\nO (1c) [O][Rh@]12O[Rh@]([Sr]1)([Sr]2)[O]\nO (1d) [O][Rh](O[Rh]([S])[S])[O]\nRh (1d) [O][Rh]([S])([S])([O])([O])[O]", "cif_p1": "data_SrRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrRhSO2\n_chemical_formula_sum 'Sr1 Rh1 S1 O2'\n_cell_volume 83.52\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.88 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n S S2 1 0.36 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "O2RhSSr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.88 0.00 0.00\nRh\n0.50 0.50 0.50\nS\n0.36 0.00 0.50\nO\n0.58 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.6820000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17349", "zmatrix": "Te\nPb 1 3.9\nO 2 2.2 1 54\nO 2 2.3 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Pb].[Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [O][Pb](F)([O])[O].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_TePbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePbO2F\n_chemical_formula_sum 'Te1 Pb1 O2 F1'\n_cell_volume 90.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PbTe", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nTe\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.231, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17360", "zmatrix": "Ca\nMg 1 3.7\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mg]\nO (1b) [Ca]O[Ca]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [Ca]O[Ca]", "cif_p1": "data_CaMgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMgO3\n_chemical_formula_sum 'Ca1 Mg1 O3'\n_cell_volume 78.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n Mg Mg0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaMgO3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCa\n0.51 0.50 0.50\nMg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5289999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17369", "zmatrix": "Hf\nRh 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nO (1b) [Hf]O[Hf]\nHf (1b) [O][Hf]([O])([O])([O])([O])[O]\nO (2c) [Hf]O[Hf]", "cif_p1": "data_HfRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfRhO3\n_chemical_formula_sum 'Hf1 Rh1 O3'\n_cell_volume 69.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfO3Rh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.305, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17373", "zmatrix": "Zr\nOs 1 3.1\nN 2 2.0 1 49\nO 2 2.0 1 46 3 149\nO 2 2.0 3 90 4 -98", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N][Zr]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [Zr][N]([Os])([Os])[Zr]\nO (1c) [O][Os@]12O[Os@]([Zr]1)([Zr]2)[O]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]([O])[O]", "cif_p1": "data_ZrOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrOsNO2\n_chemical_formula_sum 'Zr1 Os1 N1 O2'\n_cell_volume 64.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.07 0.0 0.0 1.0\n Os Os1 1 0.35 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n O O3 1 0.28 0.5 0.0 1.0\n O O4 1 0.85 0.5 0.5 1.0\n", "composition": "NO2OsZr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nZr\n0.07 0.00 0.00\nOs\n0.35 0.50 0.50\nN\n0.35 0.00 0.50\nO\n0.28 0.50 0.00\nO\n0.85 0.50 0.50", "composition_energy": 0.29500000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17388", "zmatrix": "Ca\nCu 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N][Ca][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Cu].[Cu]\nN (1c) [Cu][N][Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [N][Cu](F)(F)([O])([O])[N]", "cif_p1": "data_CaCuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCuNOF\n_chemical_formula_sum 'Ca1 Cu1 N1 O1 F1'\n_cell_volume 63.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaCuFNO", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.422, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17389", "zmatrix": "Sc\nV 1 3.1\nS 2 2.4 1 53\nO 2 2.2 1 45 3 -145\nO 1 1.9 4 95 2 -95", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [O][V]([S])([S])[O]\nS (1b) [O][Sc@]12[V]3[S@]42[V]1[Sc@@]34[O]\nO (1c) [V]O[V].O=[Sc].O=[Sc]\nSc (1d) [O][Sc]([S])([S])([O])([O])[O]\nO (1d) [Sc]O[Sc]([S])[S]", "cif_p1": "data_ScVSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScVSO2\n_chemical_formula_sum 'Sc1 V1 S1 O2'\n_cell_volume 83.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.66 0.5 0.5 1.0\n V V0 1 0.75 0.0 0.0 1.0\n S S2 1 0.95 0.0 0.5 1.0\n O O3 1 0.71 0.5 0.0 1.0\n O O4 1 0.21 0.5 0.5 1.0\n", "composition": "O2SScV", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSc\n0.66 0.50 0.50\nV\n0.75 0.00 0.00\nS\n0.95 0.00 0.50\nO\n0.71 0.50 0.00\nO\n0.21 0.50 0.50", "composition_energy": 0.42900000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17395", "zmatrix": "Rb\nNb 1 3.7\nN 2 2.1 1 52\nO 2 2.1 1 53 3 125\nO 2 2.0 4 93 3 95", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [N][Rb].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Rb][N]([Nb])([Nb])[Rb]\nO (1c) [Rb][Nb]O[Nb][Rb]\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_RbNbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbNbNO2\n_chemical_formula_sum 'Rb1 Nb1 N1 O2'\n_cell_volume 73.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.53 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "NNbO2Rb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRb\n0.00 0.00 0.00\nNb\n0.53 0.50 0.50\nN\n0.48 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.28800000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17399", "zmatrix": "Ga\nSn 1 3.1\nN 1 2.0 2 45\nO 1 2.0 2 46 3 157\nO 1 1.9 4 98 3 101", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N][Sn]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ga][N]([Ga][O])([Sn])[Sn]\nO (1c) [O][Ga]O[Ga][O].[Sn].[Sn]\nO (1d) [Ga]O[Ga]([N])[N]\nGa (1d) [O][Ga]([O])[O].[N].[N].[O]", "cif_p1": "data_GaSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSnNO2\n_chemical_formula_sum 'Ga1 Sn1 N1 O2'\n_cell_volume 64.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga1 1 0.52 0.5 0.5 1.0\n Sn Sn0 1 0.18 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "GaNO2Sn", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.52 0.50 0.50\nSn\n0.18 0.00 0.00\nN\n0.42 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.171, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17400", "zmatrix": "Ag\nTe 1 3.7\nN 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Ag].[Ag]\nN (1c) [Ag][N][Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [N][Ag](F)(F)([O])([O])[N]", "cif_p1": "data_AgTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgTeNOF\n_chemical_formula_sum 'Ag1 Te1 N1 O1 F1'\n_cell_volume 75.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFNOTe", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.613, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17406", "zmatrix": "Re\nRu 1 3.0\nO 1 2.1 2 43\nO 1 2.1 2 43 3 180\nO 2 2.1 4 76 3 -76", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O][Re]([O])([O])[O]\nRu (1b) [O][Ru]([O])([O])([O])([O])[O]\nO (1b) [Ru]O[Ru]([O])([O])([O])[O]\nO (2c) [Re]O[Re].[O][Ru].[O][Ru]", "cif_p1": "data_ReRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReRuO3\n_chemical_formula_sum 'Re1 Ru1 O3'\n_cell_volume 66.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.27 0.0 0.0 1.0\n Ru Ru1 1 0.52 0.5 0.5 1.0\n O O2 1 0.39 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3ReRu", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRe\n0.27 0.00 0.00\nRu\n0.52 0.50 0.50\nO\n0.39 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.302, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17421", "zmatrix": "Y\nSi 1 3.2\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nY (1a) [O][Y]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nSi (1b) [O][Si]([O])([O])([O])([O])[O]\nO (1b) [Si]O[Si]\nO (2c) [Si]O[Si]", "cif_p1": "data_YSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YSiO3\n_chemical_formula_sum 'Y1 Si1 O3'\n_cell_volume 50.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3SiY", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nY\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.38737864077669903, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17431", "zmatrix": "Ca\nRe 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [N][Ca][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Re].[Re]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_CaReNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaReNOF\n_chemical_formula_sum 'Ca1 Re1 N1 O1 F1'\n_cell_volume 65.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFNORe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCa\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.483, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17433", "zmatrix": "Ag\nTe 1 3.5\nN 2 2.2 1 44\nO 2 1.9 3 103 1 117\nF 2 2.2 4 84 1 45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N][Ag][N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [O][Te]F.[O][Te].[Ag].[Ag]\nN (1c) [O][Te][N]([Te][O])([Ag])[Ag]\nTe (1d) [O][Te]F.[N].[N].[O].[F]\nO (1d) [Te]O[Te]", "cif_p1": "data_AgTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgTeNOF\n_chemical_formula_sum 'Ag1 Te1 N1 O1 F1'\n_cell_volume 80.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.14 0.0 0.0 1.0\n Te Te1 1 0.52 0.5 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n F F2 1 0.57 0.0 0.5 1.0\n", "composition": "AgFNOTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nAg\n0.14 0.00 0.00\nTe\n0.52 0.50 0.50\nN\n0.40 0.50 0.00\nO\n0.96 0.50 0.50\nF\n0.57 0.00 0.50", "composition_energy": 0.613, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17436", "zmatrix": "Ta\nPd 1 3.7\nS 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [S][Ta]([S])([S])[S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Pd]S[Pd]\nO (1c) [Pd]O[Pd]\nPd (1d) [O][Pd]([S])([S])([O])([O])[O]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_TaPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaPdSO2\n_chemical_formula_sum 'Ta1 Pd1 S1 O2'\n_cell_volume 75.79\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2PdSTa", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTa\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.523, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17445", "zmatrix": "Rb\nCa 1 4.0\nN 2 2.3 1 55\nN 2 2.3 1 55 3 120\nO 2 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Ca]O[Ca]\nCa (1b) [N][Ca][O].[N].[N].[N].[O]\nN (2c) [Ca][N][Ca]", "cif_p1": "data_RbCaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.63\n_cell_length_b 4.63\n_cell_length_c 4.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbCaN2O\n_chemical_formula_sum 'Rb1 Ca1 N2 O1'\n_cell_volume 99.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ca Ca1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaN2ORb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.00 0.00 0.00\nCa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.476, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17458", "zmatrix": "Ta\nHg 1 3.8\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ta]\nF (1b) F[Hg].[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg](F)(F)([O])([O])[O]", "cif_p1": "data_TaHgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaHgO2F\n_chemical_formula_sum 'Ta1 Hg1 O2 F1'\n_cell_volume 81.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgO2Ta", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTa\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6360000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17467", "zmatrix": "Sc\nBe 1 2.9\nN 2 2.0 1 45\nN 2 2.0 1 45 3 165\nO 1 2.0 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [N][Be][N].[N].[N]\nSc (1b) [N][Sc]([O])([O])([N])([N])[N]\nO (1b) [Sc]O[Sc]([N])([N])([N])[N]\nN (2c) [O][Sc][N]([Sc][O])([Be])[Be]", "cif_p1": "data_ScBeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScBeN2O\n_chemical_formula_sum 'Sc1 Be1 N2 O1'\n_cell_volume 67.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.47 0.5 0.5 1.0\n Be Be0 1 0.34 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BeN2OSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.47 0.50 0.50\nBe\n0.34 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.30200000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17471", "zmatrix": "Sr\nPt 1 3.5\nN 2 2.0 1 52\nN 2 2.0 1 52 3 128\nO 2 2.1 4 85 3 -85", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nPt (1b) [N][Pt]([O])([O])([N])([N])[N]\nO (1b) [Pt]O[Pt]\nN (2c) [O][Pt][N]1([Sr])[Sr]O[Pt]1", "cif_p1": "data_SrPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPtN2O\n_chemical_formula_sum 'Sr1 Pt1 N2 O1'\n_cell_volume 67.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.02 0.0 0.0 1.0\n Pt Pt1 1 0.53 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "N2OPtSr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSr\n0.02 0.00 0.00\nPt\n0.53 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.513, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17472", "zmatrix": "Na\nIr 1 3.3\nS 2 2.2 1 58\nO 2 2.2 1 48 3 125\nO 3 2.2 1 50 4 -67", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O][Ir]([S])([S])[O]\nS (1b) [Ir][S]=[Ir].[O][Na].[O][Na]\nO (1c) [Ir]O[Ir].[O][Na].[O][Na]\nO (1d) [Na]O[Na].[O].[O].[S].[S]\nNa (1d) [O][Na].[O].[O].[O].[S].[S]", "cif_p1": "data_NaIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaIrSO2\n_chemical_formula_sum 'Na1 Ir1 S1 O2'\n_cell_volume 80.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.66 0.5 0.5 1.0\n Ir Ir0 1 0.35 0.0 0.0 1.0\n S S2 1 0.23 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.15 0.5 0.5 1.0\n", "composition": "IrNaO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.66 0.50 0.50\nIr\n0.35 0.00 0.00\nS\n0.23 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.15 0.50 0.50", "composition_energy": 0.497, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17473", "zmatrix": "Sc\nPt 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[Pt].[Pt]\nN (1c) [Pt][N][Pt]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_ScPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScPtNOF\n_chemical_formula_sum 'Sc1 Pt1 N1 O1 F1'\n_cell_volume 69.47\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPtSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.00 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.278, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17476", "zmatrix": "Li\nCu 1 3.3\nN 2 1.9 1 54\nN 2 1.9 1 54 3 121\nO 2 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Cu]O[Cu]\nCu (1b) [N][Cu]([O])([O])([N])([N])[N]\nN (2c) [Cu][N][Cu]", "cif_p1": "data_LiCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuN2O\n_chemical_formula_sum 'Li1 Cu1 N2 O1'\n_cell_volume 56.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuLiN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nLi\n0.00 0.00 0.00\nCu\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.228, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17488", "zmatrix": "Ta\nBe 1 2.9\nN 2 2.0 1 45\nN 2 2.0 1 45 3 172\nO 1 1.9 3 96 4 -96", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [N][Be][N].[N].[N]\nTa (1b) [N][Ta]([O])([O])([N])([N])[N]\nO (1b) [Ta]O[Ta]\nN (2c) [O][Ta][N]([Ta][O])([Be])[Be]", "cif_p1": "data_TaBeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaBeN2O\n_chemical_formula_sum 'Ta1 Be1 N2 O1'\n_cell_volume 67.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.41 0.5 0.5 1.0\n Be Be0 1 0.34 0.0 0.0 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.88 0.5 0.5 1.0\n", "composition": "BeN2OTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.41 0.50 0.50\nBe\n0.34 0.00 0.00\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nO\n0.88 0.50 0.50", "composition_energy": 0.36400000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17490", "zmatrix": "Zr\nIr 1 3.0\nN 2 2.1 1 47\nO 2 2.1 1 44 3 165\nO 1 1.9 4 102 3 110", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N][Ir]([O])([O])[N]\nN (1b) [O][Zr][N]([Zr][O])([Ir])[Ir]\nO (1c) [Ir]O[Ir].[O][Zr].[O][Zr]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]([N])[N]", "cif_p1": "data_ZrIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrIrNO2\n_chemical_formula_sum 'Zr1 Ir1 N1 O2'\n_cell_volume 71.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.55 0.5 0.5 1.0\n Ir Ir0 1 0.35 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "IrNO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.55 0.50 0.50\nIr\n0.35 0.00 0.00\nN\n0.36 0.00 0.50\nO\n0.44 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.331, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17499", "zmatrix": "Cd\nMo 1 3.8\nN 1 2.6 2 89\nN 1 2.6 3 67 2 89\nN 1 2.0 2 50 3 146", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [N][Mo]([N])([N])[N]\nN (1b) [Cd][N][Cd].[N].[N].[N].[N]\nCd (1b) [N][Cd][N].[N].[N].[N].[N]\nN (2c) [N][Cd]1[Mo]2[N][Mo]1[Cd]2[N]", "cif_p1": "data_CdMoN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdMoN3\n_chemical_formula_sum 'Cd1 Mo1 N3'\n_cell_volume 70.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.4 0.5 0.5 1.0\n Mo Mo0 1 1.0 0.0 0.0 1.0\n N N2 1 0.0 0.0 0.5 1.0\n N N3 1 0.0 0.5 0.0 1.0\n N N4 1 0.89 0.5 0.5 1.0\n", "composition": "CdMoN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.40 0.50 0.50\nMo\n1.00 0.00 0.00\nN\n0.00 0.00 0.50\nN\n0.00 0.50 0.00\nN\n0.89 0.50 0.50", "composition_energy": 0.49100000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17501", "zmatrix": "Sc\nSi 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Si]\nSc (1b) [N][Sc]([O])([O])([N])([N])[N]\nO (1b) [Sc]O[Sc]\nN (2c) [Sc][N][Sc]", "cif_p1": "data_ScSiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSiN2O\n_chemical_formula_sum 'Sc1 Si1 N2 O1'\n_cell_volume 70.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OScSi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.35237864077669906, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17505", "zmatrix": "Y\nPd 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[Y].[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_YPdO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YPdO2F\n_chemical_formula_sum 'Y1 Pd1 O2 F1'\n_cell_volume 85.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PdY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.29, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17509", "zmatrix": "Mn\nNi 1 3.3\nN 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Ni].[Ni]\nN (1c) [Ni][N][Ni]\nNi (1d) [N][Ni](F)(F)([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_MnNiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNiNOF\n_chemical_formula_sum 'Mn1 Ni1 N1 O1 F1'\n_cell_volume 54.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNNiO", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.20700000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17510", "zmatrix": "Ni\nAg 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -45\nF 1 2.0 3 90 4 90", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Ni].[Ni]\nN (1c) [Ni][N][Ni]\nNi (1d) [N][Ni](F)(F)([O])([O])[N]\nO (1d) [Ni]O[Ni]", "cif_p1": "data_NiAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiAgNOF\n_chemical_formula_sum 'Ni1 Ag1 N1 O1 F1'\n_cell_volume 59.94\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFNNiO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22999999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17516", "zmatrix": "Ti\nCr 1 2.7\nN 2 1.9 1 49\nN 2 1.9 1 49 3 -135\nN 2 2.1 3 83 4 83", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti]([N])([N])[N].[N].[N].[N].[N]\nN (1b) [Cr][N][Cr]\nCr (1b) [N][Cr]([N])([N])([N])([N])[N]\nN (2c) [N][Cr][N]([Cr][N])([Ti])[Ti]", "cif_p1": "data_TiCrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCrN3\n_chemical_formula_sum 'Ti1 Cr1 N3'\n_cell_volume 53.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.77 0.0 0.0 1.0\n Cr Cr1 1 0.59 0.5 0.5 1.0\n N N2 1 0.53 0.0 0.5 1.0\n N N3 1 0.53 0.5 0.0 1.0\n N N4 1 0.05 0.5 0.5 1.0\n", "composition": "CrN3Ti", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nTi\n0.77 0.00 0.00\nCr\n0.59 0.50 0.50\nN\n0.53 0.00 0.50\nN\n0.53 0.50 0.00\nN\n0.05 0.50 0.50", "composition_energy": 0.23900000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17521", "zmatrix": "Na\nIn 1 3.7\nN 2 2.2 1 55\nO 2 2.2 1 55 3 120\nO 2 2.2 4 90 3 90", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Na]\nN (1b) [In][N][In]\nO (1c) [In]O[In]\nO (1d) [In]O[In]\nIn (1d) [N][In]([O])[N].[O].[O].[O]", "cif_p1": "data_NaInNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaInNO2\n_chemical_formula_sum 'Na1 In1 N1 O2'\n_cell_volume 80.26\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n In In1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "InNNaO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNa\n0.00 0.00 0.00\nIn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.8180000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17524", "zmatrix": "Cs\nMg 1 3.9\nN 2 2.2 1 55\nN 2 2.2 3 90 1 -45\nN 1 2.2 3 45 4 55", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N][Mg][N].[N].[N]\nN (1b) [Cs][N][Cs].[N].[N].[N].[N]\nCs (1b) [N][Cs].[N]\nN (2c) [Mg][N][Mg].[N].[N]", "cif_p1": "data_CsMgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMgN3\n_chemical_formula_sum 'Cs1 Mg1 N3'\n_cell_volume 88.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.74 0.5 0.5 1.0\n Mg Mg0 1 0.24 0.0 0.0 1.0\n N N2 1 0.24 0.0 0.5 1.0\n N N3 1 0.24 0.5 0.0 1.0\n N N4 1 0.24 0.5 0.5 1.0\n", "composition": "CsMgN3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.74 0.50 0.50\nMg\n0.24 0.00 0.00\nN\n0.24 0.00 0.50\nN\n0.24 0.50 0.00\nN\n0.24 0.50 0.50", "composition_energy": 0.36300000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17526", "zmatrix": "La\nPd 1 3.6\nS 2 2.5 1 55\nO 1 2.4 2 45 3 -154\nO 1 2.2 3 55 4 84", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [S][Pd][S].[O].[O]\nS (1b) [O][La]S([La][O])([Pd])[Pd]\nO (1c) [O][La]O[La][O].[Pd].[Pd]\nO (1d) [La]O[La]([S])([S])([O])[O]\nLa (1d) [O][La]([S])([S])([O])([O])[O]", "cif_p1": "data_LaPdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.82\n_cell_length_b 4.82\n_cell_length_c 4.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPdSO2\n_chemical_formula_sum 'La1 Pd1 S1 O2'\n_cell_volume 111.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Pd Pd0 1 0.27 0.0 0.0 1.0\n S S2 1 0.14 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "LaO2PdS", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nLa\n0.50 0.50 0.50\nPd\n0.27 0.00 0.00\nS\n0.14 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 0.459, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17529", "zmatrix": "Rb\nGe 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ge]\nRb (1b) [O][Rb].[N].[N].[N].[N].[O]\nO (1b) [Rb]O[Rb]\nN (2c) [Rb][N][Rb]", "cif_p1": "data_RbGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbGeN2O\n_chemical_formula_sum 'Rb1 Ge1 N2 O1'\n_cell_volume 85.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeN2ORb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.51 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.617, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17543", "zmatrix": "Mg\nIn 1 3.4\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[In]\nO (1b) [Mg]O[Mg]\nMg (1b) [N][Mg][O].[N].[N].[N].[O]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_MgInN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgInN2O\n_chemical_formula_sum 'Mg1 In1 N2 O1'\n_cell_volume 61.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InMgN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nIn\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9079999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17544", "zmatrix": "Li\nOs 1 3.2\nO 1 1.8 2 54\nO 1 1.8 3 89 2 -45\nF 1 1.8 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Os]\nF (1b) [Li]F.[Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[O].[O].[O].[F].[F]", "cif_p1": "data_LiOsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.66\n_cell_length_b 3.66\n_cell_length_c 3.66\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiOsO2F\n_chemical_formula_sum 'Li1 Os1 O2 F1'\n_cell_volume 49.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiO2Os", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.51 0.50 0.50\nOs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.23199999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17546", "zmatrix": "Mg\nBi 1 3.3\nS 1 2.3 2 59\nO 1 2.2 2 46 3 128\nO 1 2.3 3 70 4 -94", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O][Bi]([S])[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [O][Mg]S([Mg][O])([Bi])[Bi]\nO (1c) [O][Mg]O[Mg][O].[Bi].[Bi]\nO (1d) [O][Mg]O[Mg][S].[O].[S]\nMg (1d) [O][Mg][O].[O].[O].[S].[S]", "cif_p1": "data_MgBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.41\n_cell_length_b 4.41\n_cell_length_c 4.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgBiSO2\n_chemical_formula_sum 'Mg1 Bi1 S1 O2'\n_cell_volume 85.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.42 0.5 0.5 1.0\n Bi Bi0 1 0.18 0.0 0.0 1.0\n S S2 1 0.6 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "BiMgO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nMg\n0.42 0.50 0.50\nBi\n0.18 0.00 0.00\nS\n0.60 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 1.0230000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17547", "zmatrix": "Cu\nSi 1 3.1\nO 2 1.8 1 55\nO 2 1.8 3 90 1 -45\nO 2 1.8 1 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nSi (1a) [O][Si]([O])([O])([O])([O])[O]\nCu (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nO (3d) [Si]O[Si]", "cif_p1": "data_CuSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuSiO3\n_chemical_formula_sum 'Cu1 Si1 O3'\n_cell_volume 45.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuO3Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nCu\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.32037864077669903, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17552", "zmatrix": "Co\nGe 1 3.2\nN 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ge]\nN (1b) [Co][N][Co]\nO (1c) [Co]O[Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co]([O])([O])([O])([O])[N]", "cif_p1": "data_CoGeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoGeNO2\n_chemical_formula_sum 'Co1 Ge1 N1 O2'\n_cell_volume 52.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.5 0.5 0.5 1.0\n Ge Ge0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoGeNO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCo\n0.50 0.50 0.50\nGe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5820000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17556", "zmatrix": "Mg\nPt 1 3.1\nN 2 2.0 1 45\nN 2 2.0 1 45 3 158\nO 2 1.9 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N][Mg][N].[N].[N].[O].[O].[O].[O]\nPt (1b) [N][Pt]([O])([O])([N])([N])[N]\nO (1b) [Pt]O[Pt]([N])([N])([N])[N]\nN (2c) [O][Pt][N]([Pt][O])([Mg])[Mg]", "cif_p1": "data_MgPtN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgPtN2O\n_chemical_formula_sum 'Mg1 Pt1 N2 O1'\n_cell_volume 64.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.19 0.0 0.0 1.0\n Pt Pt1 1 0.5 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "MgN2OPt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.19 0.00 0.00\nPt\n0.50 0.50 0.50\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.389, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17557", "zmatrix": "Ti\nCr 1 2.8\nN 2 2.0 1 45\nN 2 2.0 1 45 3 168\nO 1 2.2 3 78 4 79", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N][Cr]([N])([N])[N]\nTi (1b) [N][Ti]([O])([O])([N])([N])[N]\nO (1b) [Ti]O[Ti]\nN (2c) [O][Ti][N]([Ti][O])([Cr])[Cr]", "cif_p1": "data_TiCrN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCrN2O\n_chemical_formula_sum 'Ti1 Cr1 N2 O1'\n_cell_volume 61.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.67 0.5 0.5 1.0\n Cr Cr0 1 0.54 0.0 0.0 1.0\n N N2 1 0.57 0.0 0.5 1.0\n N N3 1 0.57 0.5 0.0 1.0\n O O4 1 0.12 0.5 0.5 1.0\n", "composition": "CrN2OTi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.67 0.50 0.50\nCr\n0.54 0.00 0.00\nN\n0.57 0.00 0.50\nN\n0.57 0.50 0.00\nO\n0.12 0.50 0.50", "composition_energy": 0.23, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17559", "zmatrix": "Ge\nTe 1 3.5\nN 1 2.0 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.0 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)(F)[O].[N].[O]", "cif_p1": "data_GeTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeTeNOF\n_chemical_formula_sum 'Ge1 Te1 N1 O1 F1'\n_cell_volume 65.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeNOTe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGe\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9560000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17564", "zmatrix": "Si\nW 1 3.1\nS 1 2.2 2 63\nO 1 2.0 2 47 3 -120\nO 1 2.4 3 66 4 93", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O][W]([S])([S])([S])([S])[O].[O].[O].[O].[O]\nS (1b) [Si]S([W])([W])([W])([W])[Si].[O].[O]\nO (1c) [O][Si@]12O[Si@]([W]1)([W]2)[O]\nO (1d) [O][Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_SiWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiWSO2\n_chemical_formula_sum 'Si1 W1 S1 O2'\n_cell_volume 67.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.63 0.5 0.5 1.0\n W W0 1 0.91 0.0 0.0 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.66 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "O2SSiW", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSi\n0.63 0.50 0.50\nW\n0.91 0.00 0.00\nS\n0.41 0.00 0.50\nO\n0.66 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.5963786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17574", "zmatrix": "Li\nSc 1 3.7\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Sc].[Sc]\nN (1c) [Sc][N][Sc]\nSc (1d) [N][Sc](F)(F)([O])([O])[N]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_LiScNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScNOF\n_chemical_formula_sum 'Li1 Sc1 N1 O1 F1'\n_cell_volume 75.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiNOSc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLi\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.22299999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17577", "zmatrix": "Y\nTl 1 4.0\nN 1 2.3 2 54\nO 1 2.3 3 90 2 -45\nF 1 2.3 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Y].[Y]\nN (1c) [Y][N][Y]\nY (1d) [N][Y](F)(F)([O])([O])[N]\nO (1d) [Y]O[Y]", "cif_p1": "data_YTlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YTlNOF\n_chemical_formula_sum 'Y1 Tl1 N1 O1 F1'\n_cell_volume 95.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOTlY", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nY\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.931, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17579", "zmatrix": "Zn\nNi 1 2.9\nN 2 2.0 1 43\nO 2 1.9 1 46 3 167\nO 2 1.8 4 98 3 106", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N][Zn]([O])([O])[N]\nN (1b) [O][Ni][N]([Ni][O])([Zn])[Zn]\nO (1c) [O][Ni]O[Ni][O].[Zn].[Zn]\nNi (1d) [N][Ni]([O])([O])([O])([O])[N]\nO (1d) [Ni]O[Ni]([N])[N]", "cif_p1": "data_ZnNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnNiNO2\n_chemical_formula_sum 'Zn1 Ni1 N1 O2'\n_cell_volume 55.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.22 0.0 0.0 1.0\n Ni Ni1 1 0.53 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "NNiO2Zn", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nZn\n0.22 0.00 0.00\nNi\n0.53 0.50 0.50\nN\n0.38 0.00 0.50\nO\n0.46 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.328, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17581", "zmatrix": "Cr\nHg 1 3.6\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nO 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cr]\nO (1b) [Hg]O[Hg]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [Hg][N][Hg]", "cif_p1": "data_CrHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrHgN2O\n_chemical_formula_sum 'Cr1 Hg1 N2 O1'\n_cell_volume 73.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrHgN2O", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCr\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5980000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17591", "zmatrix": "Be\nIn 1 3.1\nS 1 2.2 2 66\nO 1 2.0 2 49 3 -115\nO 1 1.6 4 87 2 59", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [O][In]([S])[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [Be]S([In])([In])[Be].[O].[O].[In].[In]\nO (1c) [O][Be]O[Be][O].[In].[In]\nO (1d) [Be][O]\nBe (1d) [O][Be][O].[O]", "cif_p1": "data_BeInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeInSO2\n_chemical_formula_sum 'Be1 In1 S1 O2'\n_cell_volume 64.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.6 0.5 0.5 1.0\n In In0 1 0.93 0.0 0.0 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "BeInO2S", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nBe\n0.60 0.50 0.50\nIn\n0.93 0.00 0.00\nS\n0.37 0.00 0.50\nO\n0.63 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 1.078, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17598", "zmatrix": "Ge\nAs 1 3.5\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Ge].[Ge]\nO (1c) [Ge]O[Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [O][Ge](F)([O])[O].[O].[F]", "cif_p1": "data_GeAsO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeAsO2F\n_chemical_formula_sum 'Ge1 As1 O2 F1'\n_cell_volume 63.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFGeO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGe\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8580000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17605", "zmatrix": "Cs\nSi 1 3.7\nN 2 2.1 1 55\nN 2 2.1 3 90 1 -45\nO 3 2.1 4 45 1 55", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [N][Si]([N])([N])[N]\nO (1b) [Cs]O[Cs].[N].[N].[N].[N]\nCs (1b) [O][Cs].[O]\nN (2c) [Si][N][Si].[O].[O]", "cif_p1": "data_CsSiN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSiN2O\n_chemical_formula_sum 'Cs1 Si1 N2 O1'\n_cell_volume 78.89\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.68 0.5 0.5 1.0\n Si Si0 1 0.18 0.0 0.0 1.0\n N N2 1 0.18 0.0 0.5 1.0\n N N3 1 0.18 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "CsN2OSi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.68 0.50 0.50\nSi\n0.18 0.00 0.00\nN\n0.18 0.00 0.50\nN\n0.18 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 0.378378640776699, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17607", "zmatrix": "Re\nAu 1 3.5\nN 1 2.0 2 55\nO 1 2.0 2 55 3 120\nF 1 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Au]\nF (1b) F[Re].[Re]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_ReAuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReAuNOF\n_chemical_formula_sum 'Re1 Au1 N1 O1 F1'\n_cell_volume 64.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AuFNORe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.50 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17614", "zmatrix": "Ru\nRh 1 3.1\nO 2 2.0 1 44\nO 2 2.0 1 44 3 164\nO 2 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [O][Ru]([O])([O])[O].[O].[O].[O].[O]\nRh (1b) [O][Rh]([O])([O])([O])([O])[O]\nO (1b) [Rh]O[Rh]([O])([O])([O])[O]\nO (2c) [O][Rh]O[Rh][O].[Ru].[Ru]", "cif_p1": "data_RuRhO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuRhO3\n_chemical_formula_sum 'Ru1 Rh1 O3'\n_cell_volume 63.59\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru0 1 0.17 0.0 0.0 1.0\n Rh Rh1 1 0.49 0.5 0.5 1.0\n O O2 1 0.39 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "O3RhRu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRu\n0.17 0.00 0.00\nRh\n0.49 0.50 0.50\nO\n0.39 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.289, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17620", "zmatrix": "Ag\nTe 1 3.7\nO 1 2.1 2 55\nO 1 2.1 3 90 2 -45\nF 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Ag].[Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [O][Ag](F)(F)([O])([O])[O]", "cif_p1": "data_AgTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgTeO2F\n_chemical_formula_sum 'Ag1 Te1 O2 F1'\n_cell_volume 77.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFO2Te", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nAg\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6040000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17621", "zmatrix": "Zr\nBe 1 3.0\nN 2 1.8 1 54\nN 2 1.8 1 54 3 121\nO 2 1.8 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nO (1b) [Be]O[Be]\nBe (1b) [N][Be][O].[N].[N].[N].[O]\nN (2c) [Be][N][Be]", "cif_p1": "data_ZrBeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrBeN2O\n_chemical_formula_sum 'Zr1 Be1 N2 O1'\n_cell_volume 43.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.01 0.0 0.0 1.0\n Be Be1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeN2OZr", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nZr\n0.01 0.00 0.00\nBe\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.35200000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17636", "zmatrix": "Ta\nMo 1 3.1\nN 1 2.1 2 45\nO 1 2.1 2 44 3 168\nO 1 1.9 3 99 4 -102", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N][Mo]([O])([O])[N]\nN (1b) [O][Ta][N]([Ta][O])([Mo])[Mo]\nO (1c) [O][Ta]O[Ta][O].[Mo].[Mo]\nTa (1d) [N][Ta]([O])([O])([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaMoNO2\n_chemical_formula_sum 'Ta1 Mo1 N1 O2'\n_cell_volume 70.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.52 0.5 0.5 1.0\n Mo Mo0 1 0.25 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "MoNO2Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.52 0.50 0.50\nMo\n0.25 0.00 0.00\nN\n0.44 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.326, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17643", "zmatrix": "Ti\nSi 1 3.0\nN 1 2.0 2 43\nO 1 2.0 2 43 3 178\nO 1 1.7 4 104 3 104", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [N][Si]([O])([O])[N]\nN (1b) [O][Ti][N]([Ti][O])([Si])[Si]\nO (1c) [O][Ti]O[Ti][O].[Si].[Si]\nTi (1d) [N][Ti]([O])([O])([O])([O])[N]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSiNO2\n_chemical_formula_sum 'Ti1 Si1 N1 O2'\n_cell_volume 59.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.53 0.5 0.5 1.0\n Si Si0 1 0.26 0.0 0.0 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "NO2SiTi", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.53 0.50 0.50\nSi\n0.26 0.00 0.00\nN\n0.40 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.34137864077669905, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17648", "zmatrix": "Li\nTa 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ta].[Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [O][Ta](F)(F)([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_LiTaO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiTaO2F\n_chemical_formula_sum 'Li1 Ta1 O2 F1'\n_cell_volume 69.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLiO2Ta", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLi\n0.00 0.00 0.00\nTa\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.276, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17649", "zmatrix": "Ag\nSb 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ag]\nSb (1b) [O][Sb]([O])[O].[O].[O].[O]\nO (1b) [Sb]O[Sb]\nO (2c) [Sb]O[Sb]", "cif_p1": "data_AgSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgSbO3\n_chemical_formula_sum 'Ag1 Sb1 O3'\n_cell_volume 62.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgO3Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAg\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.665, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17654", "zmatrix": "Os\nPb 1 3.8\nS 1 2.2 2 46\nO 1 2.2 2 51 3 136\nO 1 2.4 3 77 4 85", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [S][Pb][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Os]S([Os][O])([Pb])[Pb]\nO (1c) [Os]O[Os].[Pb].[Pb]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_OsPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural OsPbSO2\n_chemical_formula_sum 'Os1 Pb1 S1 O2'\n_cell_volume 83.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Os Os1 1 0.55 0.5 0.5 1.0\n Pb Pb0 1 0.02 0.0 0.0 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2OsPbS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nOs\n0.55 0.50 0.50\nPb\n0.02 0.00 0.00\nS\n0.43 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.094, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17656", "zmatrix": "As\nPb 1 3.9\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[As]\nF (1b) F[Pb].[Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [O][Pb](F)([O])[O].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_AsPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsPbO2F\n_chemical_formula_sum 'As1 Pb1 O2 F1'\n_cell_volume 88.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AsFO2Pb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nAs\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.1420000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17657", "zmatrix": "Ge\nB 1 3.4\nS 2 2.1 1 43\nO 2 2.1 1 42 3 159\nO 2 1.4 3 108 4 -110", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [S][Ge][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [B]S([Ge])([Ge])[B].[O].[O]\nO (1c) [B].[B].[O].[O].[O].[Ge].[Ge]\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_GeBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GeBSO2\n_chemical_formula_sum 'Ge1 B1 S1 O2'\n_cell_volume 60.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.09 0.0 0.0 1.0\n B B1 1 0.61 0.5 0.5 1.0\n S S2 1 0.44 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BGeO2S", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGe\n0.09 0.00 0.00\nB\n0.61 0.50 0.50\nS\n0.44 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.9530000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17665", "zmatrix": "Ba\nTa 1 3.8\nS 2 2.3 1 58\nO 2 2.3 1 56 3 -115\nO 2 2.0 4 93 1 46", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [S][Ba][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ta][S@]1([Ba])[Ba]O[Ta]1\nO (1c) O1[Ta]2[Ba][Ta]1[Ba]2\nTa (1d) [O][Ta]([S])([S])([O])([O])[O]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_BaTaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTaSO2\n_chemical_formula_sum 'Ba1 Ta1 S1 O2'\n_cell_volume 92.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 1.0 0.0 0.0 1.0\n Ta Ta1 1 0.53 0.5 0.5 1.0\n S S2 1 0.48 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "BaO2STa", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nBa\n1.00 0.00 0.00\nTa\n0.53 0.50 0.50\nS\n0.48 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.8390000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17667", "zmatrix": "Ba\nSb 1 4.5\nS 1 2.6 2 55\nO 1 2.6 2 55 3 -120\nO 1 2.6 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Sb]\nS (1b) [Ba]S[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[O].[O].[S].[S]", "cif_p1": "data_BaSbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.16\n_cell_length_b 5.16\n_cell_length_c 5.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaSbSO2\n_chemical_formula_sum 'Ba1 Sb1 S1 O2'\n_cell_volume 137.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 1.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaO2SSb", "crystal_llm_rep": "5.2 5.2 5.2\n90 90 90\nBa\n0.50 0.50 0.50\nSb\n1.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.207, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17674", "zmatrix": "Sc\nMo 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[Mo].[Mo]\nN (1c) [Mo][N][Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo](F)(F)([O])([O])[N]", "cif_p1": "data_ScMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScMoNOF\n_chemical_formula_sum 'Sc1 Mo1 N1 O1 F1'\n_cell_volume 67.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMoNOSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.254, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17676", "zmatrix": "Si\nRh 1 3.6\nS 1 2.2 2 40\nO 1 2.0 2 54 3 147\nO 1 1.6 4 93 3 115", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [S][Rh][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Si]S([Rh])([Rh])[Si].[O].[O]\nO (1c) [Si]O[Si].[Rh].[Rh]\nO (1d) O=[Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_SiRhSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiRhSO2\n_chemical_formula_sum 'Si1 Rh1 S1 O2'\n_cell_volume 64.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.58 0.5 0.5 1.0\n Rh Rh0 1 0.04 0.0 0.0 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2RhSSi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSi\n0.58 0.50 0.50\nRh\n0.04 0.00 0.00\nS\n0.35 0.00 0.50\nO\n0.55 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.5823786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17677", "zmatrix": "Sr\nMo 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Mo]O[Mo]\nMo (1b) [N][Mo]([O])([O])([N])([N])[N]\nN (2c) [Mo][N][Mo]", "cif_p1": "data_SrMoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrMoN2O\n_chemical_formula_sum 'Sr1 Mo1 N2 O1'\n_cell_volume 66.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.01 0.0 0.0 1.0\n Mo Mo1 1 0.51 0.5 0.5 1.0\n N N2 1 0.51 0.0 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "MoN2OSr", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSr\n0.01 0.00 0.00\nMo\n0.51 0.50 0.50\nN\n0.51 0.00 0.50\nN\n0.51 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.489, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17678", "zmatrix": "V\nSi 1 3.5\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Si]\nF (1b) F[V].[V]\nO (1c) [V]O[V]\nV (1d) [O][V](F)(F)([O])([O])[O]\nO (1d) [V]O[V]", "cif_p1": "data_VSiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VSiO2F\n_chemical_formula_sum 'V1 Si1 O2 F1'\n_cell_volume 63.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SiV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.50 0.50 0.50\nSi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.32137864077669903, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17681", "zmatrix": "K\nLi 1 3.5\nN 2 2.0 1 54\nO 2 2.0 1 55 3 121\nO 2 2.0 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [N][K].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Li][N][Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[O].[O]", "cif_p1": "data_KLiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KLiNO2\n_chemical_formula_sum 'K1 Li1 N1 O2'\n_cell_volume 67.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n Li Li1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "KLiNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nK\n0.00 0.00 0.00\nLi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.249, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17697", "zmatrix": "Nb\nRh 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Nb]\nF (1b) F[Rh].[Rh]\nN (1c) [Rh][N][Rh]\nRh (1d) [N][Rh](F)(F)([O])([O])[N]\nO (1d) [Rh]O[Rh]", "cif_p1": "data_NbRhNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbRhNOF\n_chemical_formula_sum 'Nb1 Rh1 N1 O1 F1'\n_cell_volume 65.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNbORh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNb\n0.00 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.291, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17705", "zmatrix": "V\nOs 1 3.3\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nOs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Os]\nV (1b) [N][V]([N])([N])([N])([N])[N]\nN (3c) [V][N][V]", "cif_p1": "data_VOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VOsN3\n_chemical_formula_sum 'V1 Os1 N3'\n_cell_volume 54.46\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3OsV", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nV\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.26, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17708", "zmatrix": "Sr\nOs 1 3.5\nS 2 2.3 1 62\nO 2 2.2 1 48 3 -121\nO 2 2.0 4 85 1 58", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Os]S([Os][O])([Sr])([Sr])([Sr])[Sr]\nO (1c) [O][Os@]12O[Os@]([Sr]1)([Sr]2)[O]\nOs (1d) [O][Os]([S])([S])([O])([O])[O]\nO (1d) [Os]O[Os]", "cif_p1": "data_SrOsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrOsSO2\n_chemical_formula_sum 'Sr1 Os1 S1 O2'\n_cell_volume 83.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.91 0.0 0.0 1.0\n Os Os1 1 0.54 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "O2OsSSr", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSr\n0.91 0.00 0.00\nOs\n0.54 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.59 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.6660000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17709", "zmatrix": "V\nAg 1 3.5\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[V]\nN (1b) [Ag][N][Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [N][Ag]([O])([O])([O])([O])[N]", "cif_p1": "data_VAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VAgNO2\n_chemical_formula_sum 'V1 Ag1 N1 O2'\n_cell_volume 64.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgNO2V", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.241, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17712", "zmatrix": "La\nMn 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nO (1b) [Mn]O[Mn]\nMn (1b) [O][Mn]([O])([O])([O])([O])[O]\nO (2c) [Mn]O[Mn]", "cif_p1": "data_LaMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnO3\n_chemical_formula_sum 'La1 Mn1 O3'\n_cell_volume 60.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaMnO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLa\n0.00 0.00 0.00\nMn\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.21, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17714", "zmatrix": "Ni\nHg 1 3.4\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hg]\nNi (1b) [N][Ni]([N])([N])([N])([N])[N]\nN (3c) [Ni][N][Ni]", "cif_p1": "data_NiHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiHgN3\n_chemical_formula_sum 'Ni1 Hg1 N3'\n_cell_volume 58.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3Ni", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNi\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.607, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17720", "zmatrix": "Re\nSi 1 3.1\nN 2 1.8 1 55\nN 2 1.8 1 55 3 120\nN 2 1.8 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nRe (1a) [N][Re]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nSi (1b) [N][Si]([N])([N])([N])([N])[N]\nN (3c) [Si][N][Si]", "cif_p1": "data_ReSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.57\n_cell_length_b 3.57\n_cell_length_c 3.57\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReSiN3\n_chemical_formula_sum 'Re1 Si1 N3'\n_cell_volume 45.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3ReSi", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nRe\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.40837864077669905, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17725", "zmatrix": "Ir\nIr 1 3.4\nO 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 3 90 4 -90", "atoms_params": {}, "local_env": "P4mm\nIr (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ir]\nO (1b) [Ir]O[Ir]\nIr (1b) [O][Ir]([O])([O])([O])([O])[O]\nO (2c) [Ir]O[Ir]", "cif_p1": "data_Ir2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ir2O3\n_chemical_formula_sum 'Ir2 O3'\n_cell_volume 61.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "Ir2O3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIr\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.326, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17733", "zmatrix": "Cr\nGe 1 3.0\nO 1 1.9 2 48\nO 1 1.9 2 48 3 -143\nO 1 1.8 3 95 4 95", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [O][Ge]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Cr]O[Cr]\nCr (1b) [O][Cr]([O])([O])([O])([O])[O]\nO (2c) O1[Cr]2[Ge][Cr]1[Ge]2", "cif_p1": "data_CrGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrGeO3\n_chemical_formula_sum 'Cr1 Ge1 O3'\n_cell_volume 55.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.52 0.5 0.5 1.0\n Ge Ge0 1 0.88 0.0 0.0 1.0\n O O2 1 0.57 0.0 0.5 1.0\n O O3 1 0.57 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "CrGeO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCr\n0.52 0.50 0.50\nGe\n0.88 0.00 0.00\nO\n0.57 0.00 0.50\nO\n0.57 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.5740000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17748", "zmatrix": "Nb\nTl 1 3.5\nN 1 2.1 2 48\nO 1 2.1 2 52 3 134\nO 1 1.9 4 93 3 100", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nN (1b) [O][Nb][N][Nb][O].[Tl].[Tl]\nO (1c) [Nb]O[Nb].[Tl].[Tl]\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_NbTlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTlNO2\n_chemical_formula_sum 'Nb1 Tl1 N1 O2'\n_cell_volume 71.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.53 0.5 0.5 1.0\n Tl Tl0 1 0.05 0.0 0.0 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "NNbO2Tl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.53 0.50 0.50\nTl\n0.05 0.00 0.00\nN\n0.44 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.9280000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17750", "zmatrix": "Zr\nRu 1 3.4\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [N][Zr]([O])([O])([N])([N])[N].[N].[N].[N].[N].[O].[O]\nRu (1b) [N][Ru]([O])([O])([N])([N])[N]\nO (1b) [Ru]O[Ru]\nN (2c) [Ru][N][Ru]", "cif_p1": "data_ZrRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrRuN2O\n_chemical_formula_sum 'Zr1 Ru1 N2 O1'\n_cell_volume 59.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2ORuZr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nZr\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.323, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17752", "zmatrix": "V\nCo 1 2.8\nN 2 1.9 1 46\nO 2 1.9 1 46 3 162\nO 1 1.7 4 102 3 102", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N][Co]([O])([O])[N]\nN (1b) [O][V][N]([V][O])([Co])[Co]\nO (1c) [O][V]1[Co]2O[Co]1[V]2[O]\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VCoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.88\n_cell_length_b 3.88\n_cell_length_c 3.88\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCoNO2\n_chemical_formula_sum 'V1 Co1 N1 O2'\n_cell_volume 58.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.48 0.5 0.5 1.0\n Co Co0 1 0.37 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.92 0.5 0.5 1.0\n", "composition": "CoNO2V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.48 0.50 0.50\nCo\n0.37 0.00 0.00\nN\n0.37 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.92 0.50 0.50", "composition_energy": 0.219, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17753", "zmatrix": "Cr\nGa 1 3.7\nS 1 2.2 2 41\nO 1 2.1 2 52 3 146\nO 1 1.7 4 96 3 112", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [S][Ga][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Cr]S([Cr][O])([Ga])[Ga]\nO (1c) [Cr]O[Cr].[Ga].[Ga]\nO (1d) [Cr]O[Cr]\nCr (1d) [O][Cr]([S])([S])([O])([O])[O]", "cif_p1": "data_CrGaSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrGaSO2\n_chemical_formula_sum 'Cr1 Ga1 S1 O2'\n_cell_volume 71.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr1 1 0.58 0.5 0.5 1.0\n Ga Ga0 1 0.04 0.0 0.0 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.53 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CrGaO2S", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCr\n0.58 0.50 0.50\nGa\n0.04 0.00 0.00\nS\n0.37 0.00 0.50\nO\n0.53 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.8240000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17756", "zmatrix": "Nb\nTl 1 3.3\nN 1 2.2 2 44\nN 1 2.2 2 44 3 165\nO 2 2.2 3 68 4 69", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N]\nTl (1b) [N][Tl]([O])[O].[N].[N].[N]\nO (1b) [Tl]O[Tl]([N])[N].[N].[N]\nN (2c) [O][Tl][N]([Tl][O])([Nb])[Nb]", "cif_p1": "data_NbTlN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTlN2O\n_chemical_formula_sum 'Nb1 Tl1 N2 O1'\n_cell_volume 77.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.24 0.0 0.0 1.0\n Tl Tl1 1 0.55 0.5 0.5 1.0\n N N2 1 0.35 0.0 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "N2NbOTl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nNb\n0.24 0.00 0.00\nTl\n0.55 0.50 0.50\nN\n0.35 0.00 0.50\nN\n0.35 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.937, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17757", "zmatrix": "Al\nOs 1 3.2\nN 1 1.8 2 55\nO 1 1.8 2 55 3 120\nO 1 1.8 4 90 2 -45", "atoms_params": {}, "local_env": "P4/mmm\nOs (1a) [N][Os]([N])([N])[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1c) [Al][N][Al]\nAl (1d) [N][Al]([O])([O])([O])([O])[N]\nO (2e) [Al]O[Al]", "cif_p1": "data_AlOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 3.67\n_cell_length_c 3.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlOsNO2\n_chemical_formula_sum 'Al1 Os1 N1 O2'\n_cell_volume 49.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Os Os0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlNO2Os", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nAl\n0.50 0.50 0.50\nOs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7310000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17760", "zmatrix": "Sr\nAl 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nSr (1a) [N][Sr][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1c) [Al][N][Al]\nAl (1d) [N][Al]([O])([O])([O])([O])[N]\nO (2e) [Al]O[Al]", "cif_p1": "data_SrAlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrAlNO2\n_chemical_formula_sum 'Sr1 Al1 N1 O2'\n_cell_volume 59.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlNO2Sr", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nSr\n0.00 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.929, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17776", "zmatrix": "Ca\nIn 1 3.8\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[In]\nO (1b) [Ca]O[Ca]\nCa (1b) [O][Ca][O].[O].[O].[O].[O]\nO (2c) [Ca]O[Ca]", "cif_p1": "data_CaInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaInO3\n_chemical_formula_sum 'Ca1 In1 O3'\n_cell_volume 84.67\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.51 0.5 0.5 1.0\n In In0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaInO3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.51 0.50 0.50\nIn\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.0170000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17782", "zmatrix": "La\nCd 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 1 55 3 -120", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [N][La]([O])([O])([O])([O])([O])([O])([O])([O])([N])([N])[N]\nN (1b) [Cd][N][Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [N][Cd]([O])([O])([O])([O])[N]", "cif_p1": "data_LaCdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.2\n_cell_length_b 4.2\n_cell_length_c 4.2\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCdNO2\n_chemical_formula_sum 'La1 Cd1 N1 O2'\n_cell_volume 74.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdLaNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLa\n0.00 0.00 0.00\nCd\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.434, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17784", "zmatrix": "Y\nSc 1 3.5\nN 2 2.0 1 54\nO 2 2.0 1 54 3 121\nO 2 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [Sc][N][Sc]\nO (1c) [Sc]O[Sc]\nSc (1d) [N][Sc]([O])([O])([O])([O])[N]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_YScNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YScNO2\n_chemical_formula_sum 'Y1 Sc1 N1 O2'\n_cell_volume 65.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2ScY", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nY\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.28, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17791", "zmatrix": "La\nB 1 4.1\nN 1 2.4 2 55\nO 1 2.4 3 90 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[La].[La]\nN (1c) [La][N][La]\nO (1d) [La]O[La]\nLa (1d) [N][La](F)(F)([O])([O])[N]", "cif_p1": "data_LaBNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.75\n_cell_length_b 4.75\n_cell_length_c 4.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBNOF\n_chemical_formula_sum 'La1 B1 N1 O1 F1'\n_cell_volume 107.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.51 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BFLaNO", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nLa\n0.51 0.50 0.50\nB\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.376, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17793", "zmatrix": "Zr\nRu 1 3.6\nO 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Ru]\nZr (1b) [O][Zr]([O])([O])([O])([O])[O]\nO (1b) [Zr]O[Zr]\nO (2c) [Zr]O[Zr]", "cif_p1": "data_ZrRuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrRuO3\n_chemical_formula_sum 'Zr1 Ru1 O3'\n_cell_volume 70.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Ru Ru0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3RuZr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.51 0.50 0.50\nRu\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.305, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17805", "zmatrix": "Sr\nSc 1 4.0\nO 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[Sr].[Sr]\nO (1c) [Sr]O[Sr]\nSr (1d) [O][Sr]F.[O].[O].[O].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrScO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrScO2F\n_chemical_formula_sum 'Sr1 Sc1 O2 F1'\n_cell_volume 97.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Sc Sc0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2ScSr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.50 0.50 0.50\nSc\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.424, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17807", "zmatrix": "Ir\nOs 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ir]\nN (1b) [Os][N][Os]\nO (1c) [Os]O[Os]\nOs (1d) [N][Os]([O])([O])([O])([O])[N]\nO (1d) [Os]O[Os]", "cif_p1": "data_IrOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrOsNO2\n_chemical_formula_sum 'Ir1 Os1 N1 O2'\n_cell_volume 59.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrNO2Os", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nIr\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.299, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17815", "zmatrix": "Sc\nRu 1 3.0\nN 2 2.0 1 46\nN 2 2.0 1 46 3 159\nO 1 2.1 3 72 4 73", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N]\nSc (1b) [N][Sc]([O])([O])([N])([N])[N]\nO (1b) [Sc]O[Sc]([N])([N])([N])[N]\nN (2c) [O][Sc][N]([Sc][O])([Ru])[Ru]", "cif_p1": "data_ScRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScRuN2O\n_chemical_formula_sum 'Sc1 Ru1 N2 O1'\n_cell_volume 67.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.53 0.5 0.5 1.0\n Ru Ru0 1 0.34 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2ORuSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.53 0.50 0.50\nRu\n0.34 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.273, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17816", "zmatrix": "Ti\nCd 1 3.2\nN 1 2.1 2 44\nN 1 2.1 2 44 3 168\nO 2 2.0 3 110 4 -109", "atoms_params": {}, "local_env": "P4mm\nTi (1a) [N][Ti]([N])([N])[N]\nO (1b) [Cd]O[Cd]([N])([N])([N])[N]\nCd (1b) [N][Cd]([O])([O])([N])([N])[N]\nN (2c) [O][Cd][N]([Cd][O])([Ti])[Ti]", "cif_p1": "data_TiCdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiCdN2O\n_chemical_formula_sum 'Ti1 Cd1 N2 O1'\n_cell_volume 71.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.21 0.0 0.0 1.0\n Cd Cd1 1 0.49 0.5 0.5 1.0\n N N2 1 0.31 0.0 0.5 1.0\n N N3 1 0.31 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "CdN2OTi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.21 0.00 0.00\nCd\n0.49 0.50 0.50\nN\n0.31 0.00 0.50\nN\n0.31 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.443, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17818", "zmatrix": "Rb\nPb 1 4.0\nN 2 2.3 1 55\nN 2 2.3 1 55 3 120\nO 2 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nPb (1b) [N][Pb]([O])([N])[N].[N].[O]\nO (1b) [Pb]O[Pb]\nN (2c) [Pb][N][Pb]", "cif_p1": "data_RbPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPbN2O\n_chemical_formula_sum 'Rb1 Pb1 N2 O1'\n_cell_volume 97.12\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OPbRb", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nRb\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.901, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17823", "zmatrix": "Ga\nSb 1 3.5\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nGa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Ga]\nSb (1b) [N][Sb]([N])[N].[N].[N].[N]\nN (3c) [Sb][N][Sb]", "cif_p1": "data_GaSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaSbN3\n_chemical_formula_sum 'Ga1 Sb1 N3'\n_cell_volume 64.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GaN3Sb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.071, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17833", "zmatrix": "Tl\nHg 1 3.7\nO 1 2.1 2 55\nO 1 2.1 2 55 3 120\nO 1 2.1 2 55 4 120", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nTl (1b) [O][Tl]([O])[O].[O].[O].[O]\nO (1b) [Tl]O[Tl]\nO (2c) [Tl]O[Tl]", "cif_p1": "data_TlHgO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlHgO3\n_chemical_formula_sum 'Tl1 Hg1 O3'\n_cell_volume 77.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgO3Tl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.245, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17839", "zmatrix": "V\nB 1 2.8\nN 2 1.7 1 46\nO 2 1.7 1 47 3 148\nO 2 1.4 4 100 3 101", "atoms_params": {}, "local_env": "Pmm2\nV (1a) [N][V]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1b) [B][N]1([B])[V]2O[V]1O2\nO (1c) O1[V]2[V]1O2.[B]O[B]\nO (1d) [B][O]\nB (1d) [N][B]([O])([O])[O].[N]", "cif_p1": "data_VBNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.41\n_cell_length_b 3.41\n_cell_length_c 3.41\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VBNO2\n_chemical_formula_sum 'V1 B1 N1 O2'\n_cell_volume 39.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V0 1 0.12 0.0 0.0 1.0\n B B1 1 0.55 0.5 0.5 1.0\n N N2 1 0.45 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BNO2V", "crystal_llm_rep": "3.4 3.4 3.4\n90 90 90\nV\n0.12 0.00 0.00\nB\n0.55 0.50 0.50\nN\n0.45 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.385, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17840", "zmatrix": "Ti\nTe 1 3.8\nO 2 2.2 1 54\nO 2 1.9 3 91 1 135\nF 2 2.2 1 52 4 -63", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Te].[Ti].[Ti].[Te]\nO (1c) [Te]O[Te]\nTe (1d) [O][Te][O].[O].[O].[F].[F]\nO (1d) [Te]O[Te]", "cif_p1": "data_TiTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiTeO2F\n_chemical_formula_sum 'Ti1 Te1 O2 F1'\n_cell_volume 83.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.01 0.0 0.0 1.0\n Te Te1 1 0.52 0.5 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "FO2TeTi", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTi\n0.01 0.00 0.00\nTe\n0.52 0.50 0.50\nO\n0.51 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.5850000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17843", "zmatrix": "Y\nAg 1 3.9\nN 1 2.2 2 55\nO 1 2.2 3 90 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Y].[Y]\nN (1c) [Y][N][Y]\nY (1d) [N][Y](F)(F)([O])([O])[N]\nO (1d) [Y]O[Y]", "cif_p1": "data_YAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAgNOF\n_chemical_formula_sum 'Y1 Ag1 N1 O1 F1'\n_cell_volume 87.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFNOY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.287, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17846", "zmatrix": "Ti\nSi 1 3.1\nN 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nTi (1a) [N][Ti]([O])([O])([O])([O])[N].[N].[N].[O].[O].[O].[O]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si]([O])([O])([O])([O])[N]\nO (2e) [Si]O[Si]", "cif_p1": "data_TiSiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.55\n_cell_length_b 3.55\n_cell_length_c 3.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiSiNO2\n_chemical_formula_sum 'Ti1 Si1 N1 O2'\n_cell_volume 44.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2SiTi", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nTi\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.34137864077669905, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17858", "zmatrix": "Ba\nCo 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) F[Ba]F.[N].[N].[N].[N].[O].[O].[O].[O].[F].[F]\nF (1b) F[Co].[Co]\nN (1c) [Co][N][Co]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co](F)(F)([O])([O])[N]", "cif_p1": "data_BaCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCoNOF\n_chemical_formula_sum 'Ba1 Co1 N1 O1 F1'\n_cell_volume 69.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaCoFNO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.557, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17862", "zmatrix": "Ba\nTe 1 4.3\nO 1 2.5 2 54\nO 1 2.5 3 89 2 -45\nF 1 2.5 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Ba].[Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba]F.[O].[O].[O].[F]", "cif_p1": "data_BaTeO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.96\n_cell_length_b 4.96\n_cell_length_c 4.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTeO2F\n_chemical_formula_sum 'Ba1 Te1 O2 F1'\n_cell_volume 122.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFO2Te", "crystal_llm_rep": "5.0 5.0 5.0\n90 90 90\nBa\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9320000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17866", "zmatrix": "Al\nBi 1 3.3\nO 1 2.2 2 44\nO 1 2.2 2 44 3 171\nO 2 2.3 4 72 3 -73", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [O][Al]([O])([O])[O]\nO (1b) [Bi]O[Bi]([O])[O].[O].[O]\nBi (1b) [O][Bi]([O])[O].[O].[O].[O]\nO (2c) [Al]O[Al].[O][Bi].[O][Bi]", "cif_p1": "data_AlBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlBiO3\n_chemical_formula_sum 'Al1 Bi1 O3'\n_cell_volume 83.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.56 0.0 0.0 1.0\n Bi Bi1 1 0.83 0.5 0.5 1.0\n O O2 1 0.67 0.0 0.5 1.0\n O O3 1 0.67 0.5 0.0 1.0\n O O4 1 0.31 0.5 0.5 1.0\n", "composition": "AlBiO3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nAl\n0.56 0.00 0.00\nBi\n0.83 0.50 0.50\nO\n0.67 0.00 0.50\nO\n0.67 0.50 0.00\nO\n0.31 0.50 0.50", "composition_energy": 1.2030000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17872", "zmatrix": "Be\nCd 1 3.2\nN 1 1.9 2 55\nO 1 1.8 3 90 2 -45\nF 1 1.9 3 90 2 46", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N][Cd][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) [Be]F.[Be].[Cd].[Cd]\nN (1c) [Be][N][Be]\nO (1d) [Be]O[Be]\nBe (1d) [N][Be][O].[N].[O].[F].[F]", "cif_p1": "data_BeCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.7\n_cell_length_b 3.7\n_cell_length_c 3.7\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCdNOF\n_chemical_formula_sum 'Be1 Cd1 N1 O1 F1'\n_cell_volume 50.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.01 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n F F2 1 0.52 0.0 0.5 1.0\n", "composition": "BeCdFNO", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nBe\n0.50 0.50 0.50\nCd\n0.01 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.01 0.50 0.50\nF\n0.52 0.00 0.50", "composition_energy": 0.492, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17874", "zmatrix": "Zr\nCo 1 3.1\nN 2 2.1 1 45\nO 1 1.9 3 103 2 95\nF 2 2.1 1 45 3 -170", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N][Co](F)(F)[N]\nF (1b) [O][Zr][Co][Zr][O].F[Co]\nN (1c) [O][Zr][N]([Zr][O])([Co])[Co]\nZr (1d) [N][Zr](F)(F)([O])([O])[N]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrCoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCoNOF\n_chemical_formula_sum 'Zr1 Co1 N1 O1 F1'\n_cell_volume 75.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.48 0.5 0.5 1.0\n Co Co0 1 0.32 0.0 0.0 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.93 0.5 0.5 1.0\n F F2 1 0.37 0.0 0.5 1.0\n", "composition": "CoFNOZr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.48 0.50 0.50\nCo\n0.32 0.00 0.00\nN\n0.36 0.50 0.00\nO\n0.93 0.50 0.50\nF\n0.37 0.00 0.50", "composition_energy": 0.262, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17875", "zmatrix": "V\nTe 1 3.5\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[V].[V]\nN (1c) [V][N][V]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VTeNOF\n_chemical_formula_sum 'V1 Te1 N1 O1 F1'\n_cell_volume 66.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.5 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOTeV", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nV\n0.50 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5930000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17876", "zmatrix": "Nb\nV 1 3.0\nN 2 2.1 1 45\nN 2 2.1 1 45 3 169\nO 1 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nV (1a) [N][V]([N])([N])[N]\nNb (1b) [N][Nb]([O])([O])([N])([N])[N]\nO (1b) [Nb]O[Nb]\nN (2c) [O][Nb][N]([Nb][O])([V])[V]", "cif_p1": "data_NbVN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbVN2O\n_chemical_formula_sum 'Nb1 V1 N2 O1'\n_cell_volume 68.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb1 1 0.47 0.5 0.5 1.0\n V V0 1 0.32 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.92 0.5 0.5 1.0\n", "composition": "N2NbOV", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.47 0.50 0.50\nV\n0.32 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.92 0.50 0.50", "composition_energy": 0.273, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17884", "zmatrix": "Cr\nAu 1 3.1\nN 2 2.1 1 43\nO 1 2.0 2 54 3 151\nO 2 2.1 4 54 3 -77", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N][Cr]([O])([O])[N]\nN (1b) [O][Au][N]([Au][O])([Cr])[Cr]\nO (1c) [O][Au]1[Cr]2O[Cr]1[Au]2[O]\nO (1d) [Au]O[Au]([N])[N].[O].[O]\nAu (1d) [N][Au]([O])([O])[N].[O].[O]", "cif_p1": "data_CrAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrAuNO2\n_chemical_formula_sum 'Cr1 Au1 N1 O2'\n_cell_volume 65.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.49 0.0 0.0 1.0\n Au Au1 1 0.78 0.5 0.5 1.0\n N N2 1 0.64 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.26 0.5 0.5 1.0\n", "composition": "AuCrNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCr\n0.49 0.00 0.00\nAu\n0.78 0.50 0.50\nN\n0.64 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.26 0.50 0.50", "composition_energy": 0.243, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17907", "zmatrix": "Ni\nOs 1 2.9\nN 1 1.9 2 46\nN 1 1.9 2 46 3 154\nO 1 1.9 3 80 4 81", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N].[O].[O].[O].[O]\nNi (1b) [N][Ni]([O])([O])([N])([N])[N]\nO (1b) [Ni]O[Ni]([N])([N])([N])[N]\nN (2c) [O][Ni][N]([Ni][O])([Os])[Os]", "cif_p1": "data_NiOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiOsN2O\n_chemical_formula_sum 'Ni1 Os1 N2 O1'\n_cell_volume 51.32\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni1 1 0.6 0.5 0.5 1.0\n Os Os0 1 0.25 0.0 0.0 1.0\n N N2 1 0.51 0.0 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n O O4 1 0.07 0.5 0.5 1.0\n", "composition": "N2NiOOs", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nNi\n0.60 0.50 0.50\nOs\n0.25 0.00 0.00\nN\n0.51 0.00 0.50\nN\n0.51 0.50 0.00\nO\n0.07 0.50 0.50", "composition_energy": 0.25, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17912", "zmatrix": "Mn\nNb 1 3.0\nN 1 1.9 2 47\nO 1 1.9 2 48 3 145\nO 1 1.8 4 95 3 98", "atoms_params": {}, "local_env": "Pmm2\nNb (1a) [N][Nb]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Mn][N]([Mn][O])([Nb])[Nb]\nO (1c) O1[Mn]2[Nb][Mn]1[Nb]2\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]", "cif_p1": "data_MnNbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnNbNO2\n_chemical_formula_sum 'Mn1 Nb1 N1 O2'\n_cell_volume 55.29\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n Nb Nb0 1 0.14 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "MnNNbO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.50 0.50 0.50\nNb\n0.14 0.00 0.00\nN\n0.43 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.261, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17916", "zmatrix": "Ba\nHf 1 3.7\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 1 54 4 120", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) [N][Ba][N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Hf].[Hf]\nN (1c) [Hf][N][Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf](F)(F)([O])([O])[N]", "cif_p1": "data_BaHfNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHfNOF\n_chemical_formula_sum 'Ba1 Hf1 N1 O1 F1'\n_cell_volume 80.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFHfNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nHf\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.615, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17921", "zmatrix": "Mg\nW 1 3.1\nN 2 2.0 1 45\nN 2 2.0 1 45 3 158\nN 2 1.9 3 98 4 -98", "atoms_params": {}, "local_env": "P4mm\nMg (1a) [N][Mg][N].[N].[N].[N].[N].[N].[N]\nW (1b) [N][W]([N])([N])([N])([N])[N]\nN (1b) [W][N][W]\nN (2c) [N][W][N]([W][N])([Mg])[Mg]", "cif_p1": "data_MgWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgWN3\n_chemical_formula_sum 'Mg1 W1 N3'\n_cell_volume 65.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg0 1 0.2 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.43 0.0 0.5 1.0\n N N3 1 0.43 0.5 0.0 1.0\n N N4 1 0.96 0.5 0.5 1.0\n", "composition": "MgN3W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMg\n0.20 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.43 0.00 0.50\nN\n0.43 0.50 0.00\nN\n0.96 0.50 0.50", "composition_energy": 0.385, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17924", "zmatrix": "Cu\nPt 1 3.6\nS 1 2.1 2 54\nO 1 2.1 3 90 2 -44\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Pt]\nS (1b) [Cu]S[Cu]\nO (1c) [Cu]O[Cu]\nO (1d) [Cu]O[Cu]\nCu (1d) [O][Cu]([S])([S])([O])([O])[O]", "cif_p1": "data_CuPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CuPtSO2\n_chemical_formula_sum 'Cu1 Pt1 S1 O2'\n_cell_volume 70.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cu Cu1 1 0.51 0.5 0.5 1.0\n Pt Pt0 1 0.0 0.0 0.0 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CuO2PtS", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCu\n0.51 0.50 0.50\nPt\n0.00 0.00 0.00\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.47900000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17934", "zmatrix": "Sn\nPt 1 3.7\nS 2 2.3 1 45\nO 2 2.3 1 45 3 151\nO 2 2.4 4 76 3 -77", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [S][Sn][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Pt]S([Pt][O])([Sn])[Sn]\nO (1c) [O][Pt]O[Pt][O].[Sn].[Sn]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_SnPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPtSO2\n_chemical_formula_sum 'Sn1 Pt1 S1 O2'\n_cell_volume 84.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.09 0.0 0.0 1.0\n Pt Pt1 1 0.55 0.5 0.5 1.0\n S S2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O2PtSSn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nSn\n0.09 0.00 0.00\nPt\n0.55 0.50 0.50\nS\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.041, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17935", "zmatrix": "Na\nBi 1 4.7\nS 2 2.8 1 35\nO 1 2.3 3 96 2 -36\nO 1 2.2 3 50 2 61", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O][Bi]([S])[O].[S]\nS (1b) [Bi]S[Bi].[O][Na].[O][Na]\nO (1c) [Na]O[Na].[O].[O].[Bi].[Bi]\nNa (1d) [O][Na].[O].[O].[O].[S].[S]\nO (1d) [O][Na].[O][Na].[O].[S].[S]", "cif_p1": "data_NaBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaBiSO2\n_chemical_formula_sum 'Na1 Bi1 S1 O2'\n_cell_volume 90.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.87 0.5 0.5 1.0\n Bi Bi0 1 0.1 0.0 0.0 1.0\n S S2 1 0.46 0.0 0.5 1.0\n O O3 1 0.96 0.5 0.0 1.0\n O O4 1 0.38 0.5 0.5 1.0\n", "composition": "BiNaO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nNa\n0.87 0.50 0.50\nBi\n0.10 0.00 0.00\nS\n0.46 0.00 0.50\nO\n0.96 0.50 0.00\nO\n0.38 0.50 0.50", "composition_energy": 0.9420000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17941", "zmatrix": "Cs\nTl 1 3.9\nO 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nO 1 2.3 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nO (1b) [Cs]O[Cs]\nCs (1b) [O][Cs].[O].[O].[O].[O].[O]\nO (2c) [Cs]O[Cs]", "cif_p1": "data_CsTlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.53\n_cell_length_b 4.53\n_cell_length_c 4.53\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsTlO3\n_chemical_formula_sum 'Cs1 Tl1 O3'\n_cell_volume 93.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs1 1 0.5 0.5 0.5 1.0\n Tl Tl0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsO3Tl", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.50 0.50 0.50\nTl\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9050000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17952", "zmatrix": "B\nMo 1 2.9\nN 1 2.0 2 45\nO 1 2.0 2 45 3 170\nO 2 1.7 3 103 4 -103", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [N][B][N].[O].[O]\nN (1b) [O][Mo][N]([Mo][O])([B])[B]\nO (1c) [O][Mo]O[Mo][O].[B].[B]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo]([O])([O])([O])([O])[N]", "cif_p1": "data_BMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BMoNO2\n_chemical_formula_sum 'B1 Mo1 N1 O2'\n_cell_volume 61.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.34 0.0 0.0 1.0\n Mo Mo1 1 0.51 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n O O3 1 0.39 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BMoNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nB\n0.34 0.00 0.00\nMo\n0.51 0.50 0.50\nN\n0.39 0.00 0.50\nO\n0.39 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.425, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17953", "zmatrix": "Rb\nAs 1 3.8\nO 1 2.2 2 54\nO 1 2.2 2 54 3 121\nO 1 2.2 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[As]\nRb (1b) [O][Rb].[O].[O].[O].[O].[O]\nO (1b) [Rb]O[Rb]\nO (2c) [Rb]O[Rb]", "cif_p1": "data_RbAsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAsO3\n_chemical_formula_sum 'Rb1 As1 O3'\n_cell_volume 84.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.51 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsO3Rb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.51 0.50 0.50\nAs\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5289999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17955", "zmatrix": "Y\nHg 1 3.4\nN 2 2.2 1 44\nN 2 2.2 1 44 3 161\nO 2 2.1 3 75 4 76", "atoms_params": {}, "local_env": "P4mm\nY (1a) [N][Y]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Hg]O[Hg]([N])([N])([N])[N]\nHg (1b) [N][Hg]([O])([O])([N])([N])[N]\nN (2c) [O][Hg][N]([Hg][O])([Y])[Y]", "cif_p1": "data_YHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YHgN2O\n_chemical_formula_sum 'Y1 Hg1 N2 O1'\n_cell_volume 74.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.38 0.0 0.0 1.0\n Hg Hg1 1 0.78 0.5 0.5 1.0\n N N2 1 0.65 0.0 0.5 1.0\n N N3 1 0.65 0.5 0.0 1.0\n O O4 1 0.27 0.5 0.5 1.0\n", "composition": "HgN2OY", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nY\n0.38 0.00 0.00\nHg\n0.78 0.50 0.50\nN\n0.65 0.00 0.50\nN\n0.65 0.50 0.00\nO\n0.27 0.50 0.50", "composition_energy": 0.655, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17961", "zmatrix": "Sb\nAs 1 3.2\nN 1 2.1 2 44\nN 1 2.1 2 44 3 163\nO 1 2.1 4 77 3 -77", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [N][As]([N])[N].[N].[O].[O].[O].[O]\nO (1b) [N][Sb]([N])[N].O=[Sb].[N]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nN (2c) [O][Sb][N]([Sb][O])([As])[As]", "cif_p1": "data_SbAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbAsN2O\n_chemical_formula_sum 'Sb1 As1 N2 O1'\n_cell_volume 65.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb1 1 0.53 0.5 0.5 1.0\n As As0 1 0.18 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n N N3 1 0.42 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "AsN2OSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSb\n0.53 0.50 0.50\nAs\n0.18 0.00 0.00\nN\n0.42 0.00 0.50\nN\n0.42 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.956, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17971", "zmatrix": "Sn\nAu 1 3.2\nN 1 2.2 2 43\nN 1 2.2 2 43 3 179\nN 1 2.2 4 76 3 -76", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N][Au]([N])([N])[N]\nSn (1b) [N][Sn]([N])([N])[N].[N].[N]\nN (1b) [Sn][N][Sn]([N])([N])[N].[N]\nN (2c) [N][Sn][N]([Sn][N])([Au])[Au]", "cif_p1": "data_SnAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.27\n_cell_length_b 4.27\n_cell_length_c 4.27\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnAuN3\n_chemical_formula_sum 'Sn1 Au1 N3'\n_cell_volume 77.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn1 1 0.64 0.5 0.5 1.0\n Au Au0 1 0.38 0.0 0.0 1.0\n N N2 1 0.51 0.0 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n N N4 1 0.12 0.5 0.5 1.0\n", "composition": "AuN3Sn", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSn\n0.64 0.50 0.50\nAu\n0.38 0.00 0.00\nN\n0.51 0.00 0.50\nN\n0.51 0.50 0.00\nN\n0.12 0.50 0.50", "composition_energy": 0.813, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17973", "zmatrix": "Zr\nPb 1 4.1\nS 1 2.5 2 42\nO 1 2.3 3 89 2 -32\nO 1 1.9 4 92 3 112", "atoms_params": {}, "local_env": "Pmm2\nPb (1a) [S][Pb][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Zr]S([Zr][O])([Pb])[Pb]\nO (1c) [Zr]O[Zr].[Pb].[Pb]\nO (1d) O=[Zr]\nZr (1d) [O][Zr]([S])([S])([O])[O]", "cif_p1": "data_ZrPbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrPbSO2\n_chemical_formula_sum 'Zr1 Pb1 S1 O2'\n_cell_volume 96.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.57 0.5 0.5 1.0\n Pb Pb0 1 0.01 0.0 0.0 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.55 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2PbSZr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nZr\n0.57 0.50 0.50\nPb\n0.01 0.00 0.00\nS\n0.37 0.00 0.50\nO\n0.55 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.1260000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17978", "zmatrix": "Tl\nPb 1 4.0\nN 2 2.3 1 55\nN 2 2.3 3 90 1 -45\nN 2 2.3 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Tl]\nPb (1b) [N][Pb]([N])([N])[N].[N].[N]\nN (3c) [Pb][N][Pb]", "cif_p1": "data_TlPbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.6\n_cell_length_b 4.6\n_cell_length_c 4.6\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlPbN3\n_chemical_formula_sum 'Tl1 Pb1 N3'\n_cell_volume 97.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3PbTl", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nTl\n0.00 0.00 0.00\nPb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 1.5499999999999998, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-17991", "zmatrix": "Ca\nMo 1 3.3\nS 1 3.4 2 78\nO 1 2.3 2 43 3 -119\nO 1 2.2 3 42 4 99", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [O][Mo]([S])([S])[O]\nS (1b) [O][Ca]S([Ca][O])([Mo])[Mo]\nO (1c) [O][Ca]O[Ca][O].[Mo].[Mo]\nO (1d) [O][Ca]O[Ca].[O].[S].[S]\nCa (1d) [O][Ca][O].[O].[O]", "cif_p1": "data_CaMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.48\n_cell_length_b 4.48\n_cell_length_c 4.48\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaMoSO2\n_chemical_formula_sum 'Ca1 Mo1 S1 O2'\n_cell_volume 89.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.7 0.5 0.5 1.0\n Mo Mo0 1 0.94 0.0 0.0 1.0\n S S2 1 0.14 0.0 0.5 1.0\n O O3 1 0.82 0.5 0.0 1.0\n O O4 1 0.21 0.5 0.5 1.0\n", "composition": "CaMoO2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCa\n0.70 0.50 0.50\nMo\n0.94 0.00 0.00\nS\n0.14 0.00 0.50\nO\n0.82 0.50 0.00\nO\n0.21 0.50 0.50", "composition_energy": 0.6880000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17996", "zmatrix": "Ca\nBi 1 3.7\nS 2 2.6 1 66\nO 2 2.4 1 45 3 -125\nO 2 2.6 3 66 4 100", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Ca]S([Bi])([Bi])[Ca].[O].[O].[Ca].[Ca]\nO (1c) [O][Bi]O[Bi][O].[Ca].[Ca]\nBi (1d) [O][Bi]([O])[O].[O].[S].[S]\nO (1d) [O][Bi]([O])[O].[S][Bi][S]", "cif_p1": "data_CaBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.72\n_cell_length_b 4.72\n_cell_length_c 4.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaBiSO2\n_chemical_formula_sum 'Ca1 Bi1 S1 O2'\n_cell_volume 104.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.93 0.0 0.0 1.0\n Bi Bi1 1 0.59 0.5 0.5 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.69 0.5 0.0 1.0\n O O4 1 0.03 0.5 0.5 1.0\n", "composition": "BiCaO2S", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nCa\n0.93 0.00 0.00\nBi\n0.59 0.50 0.50\nS\n0.37 0.00 0.50\nO\n0.69 0.50 0.00\nO\n0.03 0.50 0.50", "composition_energy": 1.1500000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17997", "zmatrix": "Ta\nIn 1 3.6\nS 2 2.4 1 41\nO 1 2.4 2 41 3 180\nO 2 2.5 4 67 3 -71", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][In]S([In][O])([Ta])[Ta]\nO (1c) [Ta]O[Ta].[O][In].[O][In]\nIn (1d) [O][In]([S])[S].[O].[O].[O]\nO (1d) [O][In]([S])[S].[O][In].[O]", "cif_p1": "data_TaInSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaInSO2\n_chemical_formula_sum 'Ta1 In1 S1 O2'\n_cell_volume 89.4\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.16 0.0 0.0 1.0\n In In1 1 0.56 0.5 0.5 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.35 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "InO2STa", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nTa\n0.16 0.00 0.00\nIn\n0.56 0.50 0.50\nS\n0.37 0.00 0.50\nO\n0.35 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 1.074, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-17998", "zmatrix": "In\nOs 1 3.2\nN 2 2.0 1 52\nN 2 2.0 1 52 3 128\nN 1 2.1 3 55 4 60", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [N][Os]([N])([N])[N]\nN (1b) [In][N][In]([N])[N].[N].[N]\nIn (1b) [N][In]([N])[N].[N].[N].[N]\nN (2c) [N][In][N]([In][N])([Os])[Os]", "cif_p1": "data_InOsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InOsN3\n_chemical_formula_sum 'In1 Os1 N3'\n_cell_volume 67.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.6 0.5 0.5 1.0\n Os Os0 1 0.28 0.0 0.0 1.0\n N N2 1 0.25 0.0 0.5 1.0\n N N3 1 0.25 0.5 0.0 1.0\n N N4 1 0.09 0.5 0.5 1.0\n", "composition": "InN3Os", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIn\n0.60 0.50 0.50\nOs\n0.28 0.00 0.00\nN\n0.25 0.00 0.50\nN\n0.25 0.50 0.00\nN\n0.09 0.50 0.50", "composition_energy": 0.843, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18006", "zmatrix": "Si\nBi 1 3.8\nS 1 2.5 2 43\nO 2 2.4 1 43 3 180\nO 2 2.1 4 106 3 113", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [S][Si][S].[O].[O]\nS (1b) [Si]S([Bi])([Bi])[Si].[O].[O]\nO (1c) [Bi]O[Bi].[O].[O].[Si].[Si]\nBi (1d) [O][Bi]([O])[O].[O].[S].[S]\nO (1d) [S][Bi][S].[O][Bi]", "cif_p1": "data_SiBiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.71\n_cell_length_b 4.71\n_cell_length_c 4.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiBiSO2\n_chemical_formula_sum 'Si1 Bi1 S1 O2'\n_cell_volume 104.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.19 0.0 0.0 1.0\n Bi Bi1 1 0.56 0.5 0.5 1.0\n S S2 1 0.33 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "BiO2SSi", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSi\n0.19 0.00 0.00\nBi\n0.56 0.50 0.50\nS\n0.33 0.00 0.50\nO\n0.42 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 1.0473786407766992, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18022", "zmatrix": "Hf\nHf 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Hf]\nF (1b) F[Hf].[Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [O][Hf](F)(F)([O])([O])[O]", "cif_p1": "data_Hf2O2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2O2F\n_chemical_formula_sum 'Hf2 O2 F1'\n_cell_volume 75.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHf2O2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.00 0.00 0.00\nHf\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.314, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18027", "zmatrix": "Ta\nSb 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sb]\nN (1b) [Ta][N][Ta]\nO (1c) [Ta]O[Ta]\nTa (1d) [N][Ta]([O])([O])([O])([O])[N]\nO (1d) [Ta]O[Ta]", "cif_p1": "data_TaSbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaSbNO2\n_chemical_formula_sum 'Ta1 Sb1 N1 O2'\n_cell_volume 69.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2SbTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.7190000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18043", "zmatrix": "Zr\nNi 1 3.2\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [O][Zr]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (1b) [Ni]O[Ni]\nNi (1b) [O][Ni]([O])([O])([O])([O])[O]\nO (2c) [Ni]O[Ni]", "cif_p1": "data_ZrNiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrNiO3\n_chemical_formula_sum 'Zr1 Ni1 O3'\n_cell_volume 51.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NiO3Zr", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nZr\n0.00 0.00 0.00\nNi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.264, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18048", "zmatrix": "Sr\nPb 1 3.6\nO 2 2.2 1 48\nO 2 2.2 1 48 3 141\nO 2 2.2 3 82 4 82", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nPb (1b) [O][Pb]([O])([O])[O].[O].[O]\nO (1b) [Pb]O[Pb]\nO (2c) [O][Pb@]12O[Pb@]([Sr]1)([Sr]2)[O]", "cif_p1": "data_SrPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrPbO3\n_chemical_formula_sum 'Sr1 Pb1 O3'\n_cell_volume 82.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.12 0.0 0.0 1.0\n Pb Pb1 1 0.55 0.5 0.5 1.0\n O O2 1 0.48 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "O3PbSr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.12 0.00 0.00\nPb\n0.55 0.50 0.50\nO\n0.48 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 1.078, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18056", "zmatrix": "Rb\nB 1 3.5\nO 2 1.9 1 49\nO 2 1.9 1 49 3 134\nO 2 1.4 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [O][Rb].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nB (1b) [B]=O\nO (1b) [B]=O\nO (2c) [Rb]OB(OB([O])[O])O[Rb]", "cif_p1": "data_RbBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBO3\n_chemical_formula_sum 'Rb1 B1 O3'\n_cell_volume 54.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.02 0.0 0.0 1.0\n B B1 1 0.6 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "BO3Rb", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nRb\n0.02 0.00 0.00\nB\n0.60 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.4, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18069", "zmatrix": "Na\nOs 1 3.4\nN 2 2.0 1 53\nO 2 2.0 1 54 3 123\nO 1 2.0 4 48 3 -57", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N][Os]([O])([O])[N]\nN (1b) [Os][N][Os].[O][Na].[O][Na]\nO (1c) [Os]O[Os].[O][Na].[O][Na]\nO (1d) [Na]O[Na].[N].[N].[O].[O]\nNa (1d) [O][Na].[N].[N].[O].[O].[O]", "cif_p1": "data_NaOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaOsNO2\n_chemical_formula_sum 'Na1 Os1 N1 O2'\n_cell_volume 65.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.68 0.5 0.5 1.0\n Os Os0 1 0.23 0.0 0.0 1.0\n N N2 1 0.23 0.0 0.5 1.0\n O O3 1 0.22 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "NNaO2Os", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNa\n0.68 0.50 0.50\nOs\n0.23 0.00 0.00\nN\n0.23 0.00 0.50\nO\n0.22 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 0.256, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18070", "zmatrix": "Au\nAu 1 3.2\nN 2 2.2 1 43\nN 2 2.2 1 43 3 180\nO 2 2.0 3 105 4 -105", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N][Au]([N])([N])[N]\nO (1b) [Au]O[Au]([N])([N])([N])[N]\nAu (1b) [N][Au]([O])([O])([N])([N])[N]\nN (2c) [O][Au][N]([Au][O])([Au])[Au]", "cif_p1": "data_Au2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Au2N2O\n_chemical_formula_sum 'Au2 N2 O1'\n_cell_volume 72.81\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Au Au0 1 0.25 0.0 0.0 1.0\n Au Au1 1 0.52 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "Au2N2O", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAu\n0.25 0.00 0.00\nAu\n0.52 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.276, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18073", "zmatrix": "Fe\nFe 1 2.8\nO 2 1.9 1 45\nO 2 1.9 1 45 3 166\nO 2 1.7 3 100 4 -100", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [O][Fe]([O])([O])[O]\nO (1b) [Fe]O[Fe]\nFe (1b) [O][Fe]([O])([O])([O])([O])[O]\nO (2c) [O][Fe]O[Fe][O].[Fe].[Fe]", "cif_p1": "data_Fe2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.74\n_cell_length_b 3.74\n_cell_length_c 3.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2O3\n_chemical_formula_sum 'Fe2 O3'\n_cell_volume 52.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.22 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "Fe2O3", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nFe\n0.22 0.00 0.00\nFe\n0.50 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.206, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18074", "zmatrix": "Y\nAg 1 3.9\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Y].[Y]\nO (1c) [Y]O[Y]\nY (1d) [O][Y](F)(F)([O])([O])[O]\nO (1d) [Y]O[Y]", "cif_p1": "data_YAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAgO2F\n_chemical_formula_sum 'Y1 Ag1 O2 F1'\n_cell_volume 87.25\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFO2Y", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.27799999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18075", "zmatrix": "Hf\nTe 1 3.6\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Te]\nN (1b) [Hf][N][Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [N][Hf]([O])([O])([O])([O])[N]", "cif_p1": "data_HfTeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfTeNO2\n_chemical_formula_sum 'Hf1 Te1 N1 O2'\n_cell_volume 72.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNO2Te", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.659, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18082", "zmatrix": "La\nCr 1 3.8\nN 1 2.2 2 54\nN 1 2.2 2 54 3 121\nN 1 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Cr]\nN (1b) [La][N][La]\nLa (1b) [N][La]([N])([N])([N])([N])[N]\nN (2c) [La][N][La]", "cif_p1": "data_LaCrN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.34\n_cell_length_b 4.34\n_cell_length_c 4.34\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCrN3\n_chemical_formula_sum 'La1 Cr1 N3'\n_cell_volume 81.65\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CrLaN3", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLa\n0.50 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.23900000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18083", "zmatrix": "Li\nAg 1 3.2\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ag]\nO (1b) [Li]O[Li]\nLi (1b) [Li][O].[N].[N].[N].[N].[O]\nN (2c) [Li][N][Li]", "cif_p1": "data_LiAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.72\n_cell_length_b 3.72\n_cell_length_c 3.72\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiAgN2O\n_chemical_formula_sum 'Li1 Ag1 N2 O1'\n_cell_volume 51.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgLiN2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18084", "zmatrix": "B\nSb 1 3.1\nO 1 1.9 2 45\nO 1 1.9 2 45 3 150\nO 1 1.4 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [O][Sb]([O])[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nO (1b) [B]=O\nB (1b) [O][B]([O])([O])[O].[O]\nO (2c) [B]O[B].[O].[O].[Sb].[Sb]", "cif_p1": "data_BSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 3.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BSbO3\n_chemical_formula_sum 'B1 Sb1 O3'\n_cell_volume 47.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B1 1 0.57 0.5 0.5 1.0\n Sb Sb0 1 0.09 0.0 0.0 1.0\n O O2 1 0.45 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BO3Sb", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nB\n0.57 0.50 0.50\nSb\n0.09 0.00 0.00\nO\n0.45 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.8090000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18088", "zmatrix": "Sc\nSb 1 3.6\nN 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Sb]\nN (1b) [Sc][N][Sc]\nO (1c) [Sc]O[Sc]\nSc (1d) [N][Sc]([O])([O])([O])([O])[N]\nO (1d) [Sc]O[Sc]", "cif_p1": "data_ScSbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.09\n_cell_length_b 4.09\n_cell_length_c 4.09\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScSbNO2\n_chemical_formula_sum 'Sc1 Sb1 N1 O2'\n_cell_volume 68.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.51 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2SbSc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.51 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.657, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18092", "zmatrix": "Rb\nAg 1 3.8\nN 2 2.2 1 55\nN 2 2.2 1 55 3 120\nO 2 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nRb (1a) [N][Rb].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [Ag]O[Ag]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [Ag][N][Ag]", "cif_p1": "data_RbAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbAgN2O\n_chemical_formula_sum 'Rb1 Ag1 N2 O1'\n_cell_volume 84.06\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgN2ORb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nRb\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.274, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18098", "zmatrix": "Mo\nMo 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nMo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mo]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo]", "cif_p1": "data_Mo2O3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Mo2O3\n_chemical_formula_sum 'Mo2 O3'\n_cell_volume 63.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "Mo2O3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMo\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.292, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18100", "zmatrix": "Mg\nIr 1 3.0\nS 2 2.3 1 60\nO 1 2.1 2 45 3 -140\nO 3 2.1 1 50 4 -84", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [O][Ir]([S])([S])[O]\nS (1b) [Ir]S12([Ir])([Mg]O2)[Mg]O1\nO (1c) [O][Mg]O[Mg][O].[Ir].[Ir]\nO (1d) [Mg]OS[Mg][S]\nMg (1d) [O][Mg][O].[S]O[S].[O]", "cif_p1": "data_MgIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgIrSO2\n_chemical_formula_sum 'Mg1 Ir1 S1 O2'\n_cell_volume 69.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.56 0.5 0.5 1.0\n Ir Ir0 1 0.39 0.0 0.0 1.0\n S S2 1 0.12 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "IrMgO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.56 0.50 0.50\nIr\n0.39 0.00 0.00\nS\n0.12 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.5780000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18107", "zmatrix": "K\nAl 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 1 2.1 4 45 3 -55", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [N][Al]([O])([O])[N]\nN (1b) [Al][N][Al].[O].[O]\nO (1c) [Al]O[Al].[O].[O]\nO (1d) [K]O[K].[N].[N].[O].[O]\nK (1d) [O][K].[O]", "cif_p1": "data_KAlNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KAlNO2\n_chemical_formula_sum 'K1 Al1 N1 O2'\n_cell_volume 73.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K1 1 0.69 0.5 0.5 1.0\n Al Al0 1 0.19 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n O O3 1 0.19 0.5 0.0 1.0\n O O4 1 0.19 0.5 0.5 1.0\n", "composition": "AlKNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nK\n0.69 0.50 0.50\nAl\n0.19 0.00 0.00\nN\n0.20 0.00 0.50\nO\n0.19 0.50 0.00\nO\n0.19 0.50 0.50", "composition_energy": 0.7290000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18108", "zmatrix": "Al\nV 1 2.8\nN 1 2.0 2 45\nN 1 2.0 2 45 3 173\nO 2 1.7 3 103 4 -102", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nV (1b) [N][V]([O])([O])([N])([N])[N]\nO (1b) [V]O[V]\nN (2c) [O][V][N]([V][O])([Al])[Al]", "cif_p1": "data_AlVN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlVN2O\n_chemical_formula_sum 'Al1 V1 N2 O1'\n_cell_volume 59.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.33 0.0 0.0 1.0\n V V1 1 0.51 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "AlN2OV", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAl\n0.33 0.00 0.00\nV\n0.51 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.7190000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18119", "zmatrix": "Sr\nBe 1 3.9\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [Be].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_SrBeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.54\n_cell_length_b 4.54\n_cell_length_c 4.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBeO3\n_chemical_formula_sum 'Sr1 Be1 O3'\n_cell_volume 93.85\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Be Be0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BeO3Sr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.50 0.50 0.50\nBe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18120", "zmatrix": "Mn\nMo 1 3.4\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Mn]\nO (1b) [Mo]O[Mo]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [Mo]O[Mo]", "cif_p1": "data_MnMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnMoO3\n_chemical_formula_sum 'Mn1 Mo1 O3'\n_cell_volume 62.15\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnMoO3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.249, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18121", "zmatrix": "Na\nHf 1 3.6\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nO 2 2.1 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Na]\nO (1b) [Hf]O[Hf]\nHf (1b) [O][Hf]([O])([O])([O])([O])[O]\nO (2c) [Hf]O[Hf]", "cif_p1": "data_NaHfO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaHfO3\n_chemical_formula_sum 'Na1 Hf1 O3'\n_cell_volume 71.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HfNaO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNa\n0.00 0.00 0.00\nHf\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.282, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18122", "zmatrix": "Ge\nPb 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Pb].[Pb]\nN (1c) [Pb][N][Pb]\nPb (1d) [N][Pb](F)(F)[O].[N].[O]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_GePbNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePbNOF\n_chemical_formula_sum 'Ge1 Pb1 N1 O1 F1'\n_cell_volume 84.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGeNOPb", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nGe\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.221, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18137", "zmatrix": "Nb\nSn 1 3.2\nN 2 2.1 1 43\nN 2 2.1 1 43 3 169\nN 2 2.1 4 75 3 -76", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N].[N].[N].[N].[N]\nSn (1b) [N][Sn]([N])([N])[N].[N].[N]\nN (1b) [N][Sn]([N])([N])[N].[N][Sn]\nN (2c) [N][Sn][N]([Sn][N])([Nb])[Nb]", "cif_p1": "data_NbSnN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbSnN3\n_chemical_formula_sum 'Nb1 Sn1 N3'\n_cell_volume 69.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.19 0.0 0.0 1.0\n Sn Sn1 1 0.53 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n N N4 1 0.01 0.5 0.5 1.0\n", "composition": "N3NbSn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.19 0.00 0.00\nSn\n0.53 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nN\n0.01 0.50 0.50", "composition_energy": 0.8329999999999997, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18139", "zmatrix": "B\nAs 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nB (1a) [B].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nAs (1b) [N][As]([N])[N].[N].[N].[N]\nN (3c) [As][N][As]", "cif_p1": "data_BAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BAsN3\n_chemical_formula_sum 'B1 As1 N3'\n_cell_volume 54.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n B B0 1 0.0 0.0 0.0 1.0\n As As1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AsBN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nB\n0.00 0.00 0.00\nAs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.696, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18140", "zmatrix": "La\nMn 1 3.7\nS 2 2.1 1 54\nO 2 2.1 3 90 1 -44\nO 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La]([S])([S])([S])([S])([O])([O])([O])([O])([O])([O])[O]\nS (1b) [Mn]S[Mn]\nO (1c) [Mn]O[Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [O][Mn]([S])([S])([O])([O])[O]", "cif_p1": "data_LaMnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.29\n_cell_length_b 4.29\n_cell_length_c 4.29\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnSO2\n_chemical_formula_sum 'La1 Mn1 S1 O2'\n_cell_volume 79.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "LaMnO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nLa\n0.00 0.00 0.00\nMn\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.42400000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18142", "zmatrix": "Tl\nSb 1 3.5\nO 1 2.3 2 42\nO 1 2.3 2 42 3 172\nO 1 2.3 4 72 3 -73", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [O][Sb]([O])[O].[O].[O].[O].[O].[O]\nTl (1b) [O][Tl]([O])[O].[O].[O].[O]\nO (1b) [O][Tl]([O])[O].[O][Tl].[O]\nO (2c) [O][Tl]O[Tl][O].[Sb].[Sb]", "cif_p1": "data_TlSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlSbO3\n_chemical_formula_sum 'Tl1 Sb1 O3'\n_cell_volume 80.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.54 0.5 0.5 1.0\n Sb Sb0 1 0.16 0.0 0.0 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O3SbTl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.54 0.50 0.50\nSb\n0.16 0.00 0.00\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.3090000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18149", "zmatrix": "Na\nAl 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Al]\nF (1b) F[Na].[Na]\nO (1c) [Na]O[Na]\nO (1d) [Na]O[Na]\nNa (1d) [O][Na].[O].[O].[O].[F].[F]", "cif_p1": "data_NaAlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaAlO2F\n_chemical_formula_sum 'Na1 Al1 O2 F1'\n_cell_volume 69.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.51 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AlFNaO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.51 0.50 0.50\nAl\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7050000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18152", "zmatrix": "Sc\nNi 1 3.3\nO 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O][Sc](F)(F)([O])([O])[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Ni].[Ni]\nO (1c) [Ni]O[Ni]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_ScNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.84\n_cell_length_b 3.84\n_cell_length_c 3.84\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScNiO2F\n_chemical_formula_sum 'Sc1 Ni1 O2 F1'\n_cell_volume 56.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNiO2Sc", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSc\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.20400000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18154", "zmatrix": "Sc\nTl 1 3.7\nO 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 4 -90", "atoms_params": {}, "local_env": "Pm-3m\nTl (1a) [O][Tl]([O])[O].[O].[O].[O]\nSc (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Sc]\nO (3d) [Tl]O[Tl]", "cif_p1": "data_ScTlO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScTlO3\n_chemical_formula_sum 'Sc1 Tl1 O3'\n_cell_volume 76.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "O3ScTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.00 0.00 0.00\nTl\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.8790000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18160", "zmatrix": "Ga\nHg 1 3.9\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ga]\nF (1b) F[Hg].[Hg]\nN (1c) [Hg][N][Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [N][Hg](F)(F)([O])([O])[N]", "cif_p1": "data_GaHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaHgNOF\n_chemical_formula_sum 'Ga1 Hg1 N1 O1 F1'\n_cell_volume 90.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGaHgNO", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nGa\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9790000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18162", "zmatrix": "Re\nNi 1 2.9\nN 2 1.9 1 45\nO 2 1.9 1 46 3 156\nO 2 1.8 4 99 3 100", "atoms_params": {}, "local_env": "Pmm2\nRe (1a) [N][Re]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Ni][N]([Ni][O])([Re])[Re]\nO (1c) [O][Ni@]12O[Ni@]([Re]1)([Re]2)[O]\nNi (1d) [N][Ni]([O])([O])([O])([O])[N]\nO (1d) [Ni]O[Ni]([O])([O])([N])[N]", "cif_p1": "data_ReNiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReNiNO2\n_chemical_formula_sum 'Re1 Ni1 N1 O2'\n_cell_volume 51.72\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re0 1 0.14 0.0 0.0 1.0\n Ni Ni1 1 0.48 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "NNiO2Re", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nRe\n0.14 0.00 0.00\nNi\n0.48 0.50 0.50\nN\n0.39 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.27, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18163", "zmatrix": "In\nSi 1 3.3\nN 2 1.9 1 54\nO 2 1.9 3 91 1 135\nF 2 1.9 1 54 4 -61", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[In]\nF (1b) F[Si].[Si]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si](F)(F)([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_InSiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.77\n_cell_length_b 3.77\n_cell_length_c 3.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InSiNOF\n_chemical_formula_sum 'In1 Si1 N1 O1 F1'\n_cell_volume 53.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FInNOSi", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nIn\n0.00 0.00 0.00\nSi\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n1.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9133786407766991, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18167", "zmatrix": "Cs\nMo 1 3.7\nN 2 2.1 1 54\nO 2 2.0 3 91 1 135\nF 2 2.1 4 92 1 45", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) F[Cs].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Mo][Cs].[Mo][Cs]\nN (1c) [Mo][N][Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo](F)(F)([O])([O])[N]", "cif_p1": "data_CsMoNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMoNOF\n_chemical_formula_sum 'Cs1 Mo1 N1 O1 F1'\n_cell_volume 76.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.01 0.0 0.0 1.0\n Mo Mo1 1 0.52 0.5 0.5 1.0\n N N3 1 0.51 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFMoNO", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nCs\n0.01 0.00 0.00\nMo\n0.52 0.50 0.50\nN\n0.51 0.50 0.00\nO\n0.98 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.28, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18168", "zmatrix": "Ti\nAl 1 3.4\nN 1 1.9 2 54\nN 1 1.9 2 54 3 121\nN 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Al]\nTi (1b) [N][Ti]([N])([N])([N])([N])[N]\nN (1b) [Ti][N][Ti]\nN (2c) [Ti][N][Ti]", "cif_p1": "data_TiAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiAlN3\n_chemical_formula_sum 'Ti1 Al1 N3'\n_cell_volume 59.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.51 0.5 0.5 1.0\n Al Al0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlN3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.51 0.50 0.50\nAl\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.7289999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18169", "zmatrix": "Y\nAg 1 3.8\nS 2 2.2 1 54\nO 2 2.2 3 90 1 -44\nO 2 2.2 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [S][Y]([S])([S])[S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [Ag]S[Ag]\nO (1c) [Ag]O[Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [O][Ag]([S])([S])([O])([O])[O]", "cif_p1": "data_YAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAgSO2\n_chemical_formula_sum 'Y1 Ag1 S1 O2'\n_cell_volume 83.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.5 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgO2SY", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nY\n0.00 0.00 0.00\nAg\n0.50 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.502, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18172", "zmatrix": "Ba\nTe 1 4.3\nN 1 2.5 2 54\nO 1 2.5 3 89 2 -45\nF 1 2.5 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Te]\nF (1b) F[Ba].[Ba]\nN (1c) [Ba][N][Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[F].[F]", "cif_p1": "data_BaTeNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 4.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTeNOF\n_chemical_formula_sum 'Ba1 Te1 N1 O1 F1'\n_cell_volume 118.28\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFNOTe", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nBa\n0.51 0.50 0.50\nTe\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.9410000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18177", "zmatrix": "Ir\nRh 1 4.1\nN 2 2.2 1 80\nO 2 2.0 3 86 1 71\nO 2 1.9 1 43 4 -132", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N][Ir]([O])([O])[N]\nN (1b) [O][Rh][N]([Rh][O])([Ir])[Ir]\nO (1c) [O][Rh]O[Rh][O].[Ir].[Ir]\nRh (1d) [N][Rh]([O])([O])([O])([O])[N]\nO (1d) [Rh]O[Rh]([O])([O])([N])[N]", "cif_p1": "data_IrRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural IrRhNO2\n_chemical_formula_sum 'Ir1 Rh1 N1 O2'\n_cell_volume 63.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ir Ir0 1 0.99 0.0 0.0 1.0\n Rh Rh1 1 0.24 0.5 0.5 1.0\n N N2 1 0.03 0.0 0.5 1.0\n O O3 1 0.14 0.5 0.0 1.0\n O O4 1 0.72 0.5 0.5 1.0\n", "composition": "IrNO2Rh", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nIr\n0.99 0.00 0.00\nRh\n0.24 0.50 0.50\nN\n0.03 0.00 0.50\nO\n0.14 0.50 0.00\nO\n0.72 0.50 0.50", "composition_energy": 0.315, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18179", "zmatrix": "Ca\nAs 1 3.5\nN 2 2.1 1 48\nO 2 1.8 3 98 1 128\nF 2 2.1 1 46 3 -143", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) F[Ca]F.[N].[N].[N].[N].[O].[O].[O].[O].[F].[F]\nF (1b) F[As].[O].[O].[Ca].[Ca].[As]\nN (1c) [Ca][N]([As])([As])[Ca].[O].[O]\nAs (1d) [N][As]([O])[N].[O].[F].[F]\nO (1d) [O][As].[As]", "cif_p1": "data_CaAsNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAsNOF\n_chemical_formula_sum 'Ca1 As1 N1 O1 F1'\n_cell_volume 69.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.09 0.0 0.0 1.0\n As As1 1 0.56 0.5 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n F F2 1 0.45 0.0 0.5 1.0\n", "composition": "AsCaFNO", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.09 0.00 0.00\nAs\n0.56 0.50 0.50\nN\n0.48 0.50 0.00\nO\n0.99 0.50 0.50\nF\n0.45 0.00 0.50", "composition_energy": 0.726, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18181", "zmatrix": "Ca\nCr 1 3.3\nS 1 3.4 2 80\nO 1 2.3 2 44 3 -116\nO 1 2.2 3 41 4 98", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [O][Cr]([S])([S])[O]\nS (1b) [O][Ca]S([Ca][O])([Cr])[Cr]\nO (1c) [O][Ca]O[Ca][O].[Cr].[Cr]\nO (1d) [O][Ca]O[Ca].[O].[S].[S]\nCa (1d) [O][Ca][O].[O].[O].[S].[S]", "cif_p1": "data_CaCrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaCrSO2\n_chemical_formula_sum 'Ca1 Cr1 S1 O2'\n_cell_volume 88.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.73 0.5 0.5 1.0\n Cr Cr0 1 0.98 0.0 0.0 1.0\n S S2 1 0.15 0.0 0.5 1.0\n O O3 1 0.84 0.5 0.0 1.0\n O O4 1 0.23 0.5 0.5 1.0\n", "composition": "CaCrO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.73 0.50 0.50\nCr\n0.98 0.00 0.00\nS\n0.15 0.00 0.50\nO\n0.84 0.50 0.00\nO\n0.23 0.50 0.50", "composition_energy": 0.647, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18183", "zmatrix": "Zr\nCo 1 3.6\nO 1 2.1 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.1 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Co]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_ZrCoO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCoO2F\n_chemical_formula_sum 'Zr1 Co1 O2 F1'\n_cell_volume 73.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CoFO2Zr", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.253, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18192", "zmatrix": "Mn\nBi 1 3.4\nO 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Bi]\nF (1b) F[Mn].[Mn]\nO (1c) [Mn]O[Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [O][Mn](F)(F)([O])([O])[O]", "cif_p1": "data_MnBiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnBiO2F\n_chemical_formula_sum 'Mn1 Bi1 O2 F1'\n_cell_volume 62.51\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BiFMnO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nMn\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7010000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18200", "zmatrix": "Mn\nCo 1 3.2\nN 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Co]\nN (1b) [Mn][N][Mn]\nO (1c) [Mn]O[Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]", "cif_p1": "data_MnCoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnCoNO2\n_chemical_formula_sum 'Mn1 Co1 N1 O2'\n_cell_volume 52.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.51 0.5 0.5 1.0\n Co Co0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoMnNO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nMn\n0.51 0.50 0.50\nCo\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.216, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18205", "zmatrix": "Ta\nB 1 3.5\nO 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTa (1b) [O][Ta]([O])([O])([O])([O])[O]\nO (1b) [Ta]O[Ta]\nO (2c) [Ta]O[Ta]", "cif_p1": "data_TaBO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.01\n_cell_length_b 4.01\n_cell_length_c 4.01\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaBO3\n_chemical_formula_sum 'Ta1 B1 O3'\n_cell_volume 64.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.51 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BO3Ta", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.51 0.50 0.50\nB\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.441, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18214", "zmatrix": "Cs\nSn 1 3.8\nS 2 2.5 1 64\nO 2 2.4 1 55 3 -107\nO 2 2.8 3 72 4 84", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [O][Cs].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [Sn]S([Cs])([Cs])([Cs])([Cs])[Sn].[O].[O]\nO (1c) [Sn]O[Sn]([Cs])[Cs]\nSn (1d) [O][Sn]([S])([O])[O].[O].[S]\nO (1d) [O][Sn].[Sn]", "cif_p1": "data_CsSnSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.78\n_cell_length_b 4.78\n_cell_length_c 4.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSnSO2\n_chemical_formula_sum 'Cs1 Sn1 S1 O2'\n_cell_volume 109.35\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.97 0.0 0.0 1.0\n Sn Sn1 1 0.59 0.5 0.5 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.54 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CsO2SSn", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.97 0.00 0.00\nSn\n0.59 0.50 0.50\nS\n0.42 0.00 0.50\nO\n0.54 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.006, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18215", "zmatrix": "Zr\nZr 1 3.2\nN 2 2.2 1 43\nO 2 2.2 1 43 3 174\nO 2 1.9 4 104 3 104", "atoms_params": {}, "local_env": "Pmm2\nZr (1a) [N][Zr]([O])([O])[N]\nN (1b) [O][Zr][N]([Zr][O])([Zr])[Zr]\nO (1c) [O][Zr]O[Zr][O].[Zr].[Zr]\nZr (1d) [N][Zr]([O])([O])([O])([O])[N]\nO (1d) [Zr]O[Zr]([O])([O])([N])[N]", "cif_p1": "data_Zr2NO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Zr2NO2\n_chemical_formula_sum 'Zr2 N1 O2'\n_cell_volume 73.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.22 0.0 0.0 1.0\n Zr Zr1 1 0.52 0.5 0.5 1.0\n N N2 1 0.39 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "NO2Zr2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nZr\n0.22 0.00 0.00\nZr\n0.52 0.50 0.50\nN\n0.39 0.00 0.50\nO\n0.40 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.327, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18217", "zmatrix": "Sr\nTi 1 3.9\nN 1 2.3 2 54\nO 1 2.3 3 89 2 -45\nF 1 2.3 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ti]\nF (1b) F[Sr].[Sr]\nN (1c) [Sr][N][Sr]\nSr (1d) [N][Sr][O].[N].[O].[F].[F]\nO (1d) [Sr]O[Sr]", "cif_p1": "data_SrTiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTiNOF\n_chemical_formula_sum 'Sr1 Ti1 N1 O1 F1'\n_cell_volume 93.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Ti Ti0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOSrTi", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSr\n0.50 0.50 0.50\nTi\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.431, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18218", "zmatrix": "Tl\nFe 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nO 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Tl]\nO (1b) [Fe]O[Fe]\nFe (1b) [N][Fe]([O])([O])([N])([N])[N]\nN (2c) [Fe][N][Fe]", "cif_p1": "data_TlFeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlFeN2O\n_chemical_formula_sum 'Tl1 Fe1 N2 O1'\n_cell_volume 57.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.0 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeN2OTl", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTl\n0.00 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.891, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18221", "zmatrix": "K\nB 1 3.5\nO 2 1.9 1 49\nO 2 1.4 3 101 1 134\nF 2 2.0 4 103 1 45", "atoms_params": {}, "local_env": "Pmm2\nK (1a) F[K].[O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[K].[B].[B].[K]\nO (1c) [B]O[B][K].F[K].F[K].[F].[F].[K]\nB (1d) [B]=O\nO (1d) [B]=O", "cif_p1": "data_KBO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KBO2F\n_chemical_formula_sum 'K1 B1 O2 F1'\n_cell_volume 55.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.0 0.0 0.0 1.0\n B B1 1 0.59 0.5 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "BFKO2", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nK\n0.00 0.00 0.00\nB\n0.59 0.50 0.50\nO\n0.49 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.385, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18231", "zmatrix": "Ti\nTl 1 3.5\nS 1 2.4 2 66\nO 1 2.2 2 53 3 -109\nO 1 1.7 4 92 2 52", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [S][Tl][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ti]S([Ti][O])([Tl])[Tl]\nO (1c) O1[Ti]2[Tl][Ti]1[Tl]2\nO (1d) O=[Ti]\nTi (1d) [O][Ti]([S])([S])([O])[O]", "cif_p1": "data_TiTlSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiTlSO2\n_chemical_formula_sum 'Ti1 Tl1 S1 O2'\n_cell_volume 84.18\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.6 0.5 0.5 1.0\n Tl Tl0 1 0.97 0.0 0.0 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.58 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "O2STiTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTi\n0.60 0.50 0.50\nTl\n0.97 0.00 0.00\nS\n0.40 0.00 0.50\nO\n0.58 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 1.0910000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18244", "zmatrix": "Ca\nHf 1 3.4\nN 2 2.2 1 46\nO 1 2.2 2 42 3 168\nO 1 2.2 3 60 4 -73", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [N][Hf]([O])([O])[N]\nN (1b) [O][Ca][N]([Ca][O])([Hf])[Hf]\nO (1c) [O][Ca]O[Ca][O].[Hf].[Hf]\nO (1d) [O][Ca]O[Ca].[N].[N].[O]\nCa (1d) [O][Ca][O].[N].[N].[O].[O]", "cif_p1": "data_CaHfNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaHfNO2\n_chemical_formula_sum 'Ca1 Hf1 N1 O2'\n_cell_volume 76.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.19 0.5 0.5 1.0\n Hf Hf0 1 0.56 0.0 0.0 1.0\n N N2 1 0.47 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.7 0.5 0.5 1.0\n", "composition": "CaHfNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.19 0.50 0.50\nHf\n0.56 0.00 0.00\nN\n0.47 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.70 0.50 0.50", "composition_energy": 0.499, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18250", "zmatrix": "La\nCd 1 4.1\nS 2 2.5 1 50\nO 1 2.5 2 56 3 171\nO 1 2.2 3 51 4 93", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [S][Cd][S].[O].[O]\nS (1b) [O][La]S([La][O])([Cd])[Cd]\nO (1c) [La]O[La].[Cd].[Cd]\nO (1d) [La]O[La]([S])[S]\nLa (1d) [O][La](=O)([O])[O]", "cif_p1": "data_LaCdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.91\n_cell_length_b 4.91\n_cell_length_c 4.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCdSO2\n_chemical_formula_sum 'La1 Cd1 S1 O2'\n_cell_volume 118.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.53 0.5 0.5 1.0\n Cd Cd0 1 0.08 0.0 0.0 1.0\n S S2 1 0.13 0.0 0.5 1.0\n O O3 1 0.56 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "CdLaO2S", "crystal_llm_rep": "4.9 4.9 4.9\n90 90 90\nLa\n0.53 0.50 0.50\nCd\n0.08 0.00 0.00\nS\n0.13 0.00 0.50\nO\n0.56 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.639, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18255", "zmatrix": "Li\nSc 1 3.7\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nN 2 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]\nN (2c) [Sc][N][Sc]", "cif_p1": "data_LiScN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiScN3\n_chemical_formula_sum 'Li1 Sc1 N3'\n_cell_volume 74.36\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Sc Sc1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN3Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLi\n0.00 0.00 0.00\nSc\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.251, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18261", "zmatrix": "Ba\nHf 1 3.7\nO 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nBa (1a) F[Ba]F.[O].[O].[O].[O].[O].[O].[O].[O].[F].[F]\nF (1b) F[Hf].[Hf]\nO (1c) [Hf]O[Hf]\nO (1d) [Hf]O[Hf]\nHf (1d) [O][Hf](F)(F)([O])([O])[O]", "cif_p1": "data_BaHfO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaHfO2F\n_chemical_formula_sum 'Ba1 Hf1 O2 F1'\n_cell_volume 80.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaFHfO2", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nBa\n0.00 0.00 0.00\nHf\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.6060000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18263", "zmatrix": "Al\nW 1 3.0\nN 1 2.0 2 44\nN 1 2.0 2 44 3 175\nN 2 1.8 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nW (1b) [N][W]([N])([N])([N])([N])[N]\nN (1b) [W][N][W]\nN (2c) [N][W][N]([W][N])([Al])[Al]", "cif_p1": "data_AlWN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlWN3\n_chemical_formula_sum 'Al1 W1 N3'\n_cell_volume 66.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al0 1 0.28 0.0 0.0 1.0\n W W1 1 0.47 0.5 0.5 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n N N4 1 0.92 0.5 0.5 1.0\n", "composition": "AlN3W", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nAl\n0.28 0.00 0.00\nW\n0.47 0.50 0.50\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nN\n0.92 0.50 0.50", "composition_energy": 0.7789999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18274", "zmatrix": "La\nPt 1 3.4\nO 2 2.1 1 49\nO 2 2.1 1 49 3 138\nO 2 2.1 4 84 3 -84", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])[O].[O].[O].[O].[O]\nPt (1b) [O][Pt]([O])([O])([O])([O])[O]\nO (1b) [Pt]O[Pt]\nO (2c) O1[La]O[Pt]O[Pt]1.[La]", "cif_p1": "data_LaPtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.15\n_cell_length_b 4.15\n_cell_length_c 4.15\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaPtO3\n_chemical_formula_sum 'La1 Pt1 O3'\n_cell_volume 71.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.09 0.0 0.0 1.0\n Pt Pt1 1 0.52 0.5 0.5 1.0\n O O2 1 0.47 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "LaO3Pt", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nLa\n0.09 0.00 0.00\nPt\n0.52 0.50 0.50\nO\n0.47 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.277, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18275", "zmatrix": "Cs\nLa 1 4.2\nN 2 2.4 1 54\nO 2 2.4 1 54 3 121\nO 2 2.4 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [N][Cs].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [La][N][La]\nO (1c) [La]O[La]\nO (1d) [La]O[La]\nLa (1d) [N][La]([O])([O])([O])([O])[N]", "cif_p1": "data_CsLaNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.79\n_cell_length_b 4.79\n_cell_length_c 4.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsLaNO2\n_chemical_formula_sum 'Cs1 La1 N1 O2'\n_cell_volume 109.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n La La1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CsLaNO2", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nCs\n0.00 0.00 0.00\nLa\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.251, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18277", "zmatrix": "Ni\nRu 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ni]\nF (1b) F[Ru].[Ru]\nN (1c) [Ru][N][Ru]\nRu (1d) [N][Ru](F)(F)([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_NiRuNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiRuNOF\n_chemical_formula_sum 'Ni1 Ru1 N1 O1 F1'\n_cell_volume 63.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNNiORu", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNi\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.25, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18279", "zmatrix": "Mo\nAu 1 3.1\nN 2 2.1 1 43\nO 1 2.1 2 59 3 144\nO 4 2.1 2 50 3 79", "atoms_params": {}, "local_env": "Pmm2\nMo (1a) [N][Mo]([O])([O])[N]\nN (1b) [O][Au][N]([Au][O])([Mo])[Mo]\nO (1c) [O][Au]1[Mo]2O[Mo]1[Au]2[O]\nO (1d) [Au]O[Au]([N])[N].[O].[O]\nAu (1d) [N][Au]([O])([O])[N].[O].[O]", "cif_p1": "data_MoAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MoAuNO2\n_chemical_formula_sum 'Mo1 Au1 N1 O2'\n_cell_volume 68.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mo Mo0 1 0.33 0.0 0.0 1.0\n Au Au1 1 0.62 0.5 0.5 1.0\n N N2 1 0.49 0.0 0.5 1.0\n O O3 1 0.18 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "AuMoNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMo\n0.33 0.00 0.00\nAu\n0.62 0.50 0.50\nN\n0.49 0.00 0.50\nO\n0.18 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.28400000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18281", "zmatrix": "Fe\nSi 1 3.1\nO 2 1.8 1 55\nO 2 1.8 1 55 3 120\nO 2 1.8 3 90 4 90", "atoms_params": {}, "local_env": "Pm-3m\nSi (1a) [O][Si]([O])([O])([O])([O])[O]\nFe (1b) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Fe]\nO (3d) [Si]O[Si]", "cif_p1": "data_FeSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.56\n_cell_length_b 3.56\n_cell_length_c 3.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeSiO3\n_chemical_formula_sum 'Fe1 Si1 O3'\n_cell_volume 45.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.0 0.0 0.0 1.0\n Si Si1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "FeO3Si", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nFe\n0.00 0.00 0.00\nSi\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.32837864077669904, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18282", "zmatrix": "Co\nTe 1 3.1\nN 1 1.9 2 47\nO 1 1.9 2 46 3 149\nO 1 1.8 3 99 4 -99", "atoms_params": {}, "local_env": "Pmm2\nTe (1a) [O][Te][O].[N].[N].[O].[O].[O].[O]\nN (1b) [O][Co][N]([Co][O])([Te])[Te]\nO (1c) [O][Co@]12O[Co@]([Te]1)([Te]2)[O]\nO (1d) [Co]O[Co]\nCo (1d) [N][Co]([O])([O])([O])([O])[N]", "cif_p1": "data_CoTeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoTeNO2\n_chemical_formula_sum 'Co1 Te1 N1 O2'\n_cell_volume 55.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co1 1 0.51 0.5 0.5 1.0\n Te Te0 1 0.13 0.0 0.0 1.0\n N N2 1 0.43 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "CoNO2Te", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nCo\n0.51 0.50 0.50\nTe\n0.13 0.00 0.00\nN\n0.43 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.601, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18284", "zmatrix": "Sr\nB 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nN 1 2.0 3 46 4 55", "atoms_params": {}, "local_env": "P4mm\nB (1a) [B].[N].[N].[N].[N]\nSr (1b) [N][Sr][N]\nN (1b) [N][Sr][N][Sr].[N].[N].[N]\nN (2c) [N][Sr][N][Sr][N].[B].[B]", "cif_p1": "data_SrBN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBN3\n_chemical_formula_sum 'Sr1 B1 N3'\n_cell_volume 66.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.7 0.5 0.5 1.0\n B B0 1 0.21 0.0 0.0 1.0\n N N2 1 0.21 0.0 0.5 1.0\n N N3 1 0.21 0.5 0.0 1.0\n N N4 1 0.2 0.5 0.5 1.0\n", "composition": "BN3Sr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSr\n0.70 0.50 0.50\nB\n0.21 0.00 0.00\nN\n0.21 0.00 0.50\nN\n0.21 0.50 0.00\nN\n0.20 0.50 0.50", "composition_energy": 0.6219999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18288", "zmatrix": "Tl\nAg 1 3.4\nS 2 2.5 1 60\nO 1 2.3 2 45 3 -149\nO 3 2.3 1 50 4 -84", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O][Ag]([S])([S])[O]\nS (1b) [Ag]S[Ag].[O][Tl].[O][Tl]\nO (1c) [O][Tl]O[Tl][O].[Ag].[Ag]\nTl (1d) [O][Tl]([O])[O].[O].[S].[S]\nO (1d) [Tl]O[Tl].[S].[S]", "cif_p1": "data_TlAgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.58\n_cell_length_b 4.58\n_cell_length_c 4.58\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAgSO2\n_chemical_formula_sum 'Tl1 Ag1 S1 O2'\n_cell_volume 96.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.54 0.5 0.5 1.0\n Ag Ag0 1 0.28 0.0 0.0 1.0\n S S2 1 0.09 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "AgO2STl", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nTl\n0.54 0.50 0.50\nAg\n0.28 0.00 0.00\nS\n0.09 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 1.11, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18290", "zmatrix": "La\nOs 1 3.3\nO 2 2.2 1 46\nO 2 2.2 1 46 3 157\nO 1 2.1 3 111 4 -109", "atoms_params": {}, "local_env": "P4mm\nOs (1a) [O][Os]([O])([O])[O]\nO (1b) [La]O[La]([O])([O])([O])[O]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [O][La@]12[Os]3[La@@]2([Os]1O3)[O]", "cif_p1": "data_LaOsO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.42\n_cell_length_b 4.42\n_cell_length_c 4.42\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaOsO3\n_chemical_formula_sum 'La1 Os1 O3'\n_cell_volume 86.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.52 0.5 0.5 1.0\n Os Os0 1 0.29 0.0 0.0 1.0\n O O2 1 0.33 0.0 0.5 1.0\n O O3 1 0.33 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "LaO3Os", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nLa\n0.52 0.50 0.50\nOs\n0.29 0.00 0.00\nO\n0.33 0.00 0.50\nO\n0.33 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.23399999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18294", "zmatrix": "Ge\nGe 1 3.4\nN 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nGe (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ge]\nF (1b) F[Ge].[Ge]\nN (1c) [Ge][N][Ge]\nO (1d) [Ge]O[Ge]\nGe (1d) [N][Ge](F)([O])[N].[O].[F]", "cif_p1": "data_Ge2NOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Ge2NOF\n_chemical_formula_sum 'Ge2 N1 O1 F1'\n_cell_volume 59.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FGe2NO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nGe\n0.00 0.00 0.00\nGe\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.937, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18295", "zmatrix": "Ta\nRu 1 2.9\nN 2 2.1 1 46\nN 2 2.1 1 46 3 160\nO 1 1.9 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nRu (1a) [N][Ru]([N])([N])[N]\nTa (1b) [N][Ta]([O])([O])([N])([N])[N]\nO (1b) [Ta]O[Ta]\nN (2c) [O][Ta][N]([Ta][O])([Ru])[Ru]", "cif_p1": "data_TaRuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaRuN2O\n_chemical_formula_sum 'Ta1 Ru1 N2 O1'\n_cell_volume 68.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta1 1 0.48 0.5 0.5 1.0\n Ru Ru0 1 0.36 0.0 0.0 1.0\n N N2 1 0.36 0.0 0.5 1.0\n N N3 1 0.36 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "N2ORuTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTa\n0.48 0.50 0.50\nRu\n0.36 0.00 0.00\nN\n0.36 0.00 0.50\nN\n0.36 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.335, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18300", "zmatrix": "Li\nGa 1 3.5\nN 2 2.0 1 54\nN 2 2.0 1 54 3 121\nN 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Ga][N][Ga]\nGa (1b) [N][Ga]([N])[N].[N].[N].[N]\nN (2c) [Ga][N][Ga]", "cif_p1": "data_LiGaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiGaN3\n_chemical_formula_sum 'Li1 Ga1 N3'\n_cell_volume 66.3\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.0 0.0 0.0 1.0\n Ga Ga1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GaLiN3", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nLi\n0.00 0.00 0.00\nGa\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.647, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18305", "zmatrix": "Rb\nPd 1 3.7\nN 2 2.2 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nRb (1a) [N][Rb].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Pd].[Pd]\nN (1c) [Pd][N][Pd]\nPd (1d) [N][Pd](F)(F)([O])([O])[N]\nO (1d) [Pd]O[Pd]", "cif_p1": "data_RbPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbPdNOF\n_chemical_formula_sum 'Rb1 Pd1 N1 O1 F1'\n_cell_volume 80.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb0 1 0.0 0.0 0.0 1.0\n Pd Pd1 1 0.5 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPdRb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nRb\n0.00 0.00 0.00\nPd\n0.50 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.267, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18307", "zmatrix": "In\nSi 1 3.2\nO 1 2.2 2 43\nO 1 2.2 2 43 3 179\nO 1 2.2 4 75 3 -75", "atoms_params": {}, "local_env": "P4mm\nSi (1a) [O][Si]([O])([O])[O]\nIn (1b) [O][In]([O])[O].[O].[O].[O]\nO (1b) [O][In]([O])[O].[O][In].[O]\nO (2c) [O][In]O[In][O].[Si].[Si]", "cif_p1": "data_InSiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InSiO3\n_chemical_formula_sum 'In1 Si1 O3'\n_cell_volume 73.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In1 1 0.52 0.5 0.5 1.0\n Si Si0 1 0.24 0.0 0.0 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "InO3Si", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nIn\n0.52 0.50 0.50\nSi\n0.24 0.00 0.00\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9143786407766992, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18320", "zmatrix": "Cd\nSn 1 3.6\nN 2 2.1 1 55\nO 2 2.1 1 55 3 120\nO 2 2.1 3 90 1 45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cd]\nN (1b) [Sn][N][Sn]\nO (1c) [Sn]O[Sn]\nSn (1d) [N][Sn]([O])([O])[O].[N].[O]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_CdSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSnNO2\n_chemical_formula_sum 'Cd1 Sn1 N1 O2'\n_cell_volume 71.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CdNO2Sn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.00 0.00 0.00\nSn\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.984, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18322", "zmatrix": "Tl\nSn 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Tl].[Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [O][Tl]([O])[O].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlSnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.4\n_cell_length_b 4.4\n_cell_length_c 4.4\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlSnO2F\n_chemical_formula_sum 'Tl1 Sn1 O2 F1'\n_cell_volume 85.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Sn Sn0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SnTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.51 0.50 0.50\nSn\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.417, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18323", "zmatrix": "Ti\nNi 1 3.3\nO 2 1.9 1 54\nO 2 1.9 3 89 1 -45\nF 2 1.9 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTi (1a) [O][Ti]([O])([O])([O])([O])[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Ni].[Ni]\nO (1c) [Ni]O[Ni]\nO (1d) [Ni]O[Ni]\nNi (1d) [O][Ni](F)(F)([O])([O])[O]", "cif_p1": "data_TiNiO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.81\n_cell_length_b 3.81\n_cell_length_c 3.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNiO2F\n_chemical_formula_sum 'Ti1 Ni1 O2 F1'\n_cell_volume 55.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti0 1 0.0 0.0 0.0 1.0\n Ni Ni1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNiO2Ti", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nTi\n0.00 0.00 0.00\nNi\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.202, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18330", "zmatrix": "Tl\nRh 1 3.7\nN 1 2.1 2 54\nO 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "Pmm2\nRh (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Rh]\nN (1b) [Tl][N][Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [N][Tl]([O])[N].[O].[O].[O]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlRhNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlRhNO2\n_chemical_formula_sum 'Tl1 Rh1 N1 O2'\n_cell_volume 76.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Rh Rh0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2RhTl", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nTl\n0.51 0.50 0.50\nRh\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.9220000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18334", "zmatrix": "Ba\nPb 1 3.9\nO 2 2.6 1 41\nO 2 2.6 1 41 3 176\nO 1 2.4 4 66 3 -68", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [O][Pb]([O])([O])[O]\nO (1b) [O][Ba]O[Ba].[O].[O].[O]\nBa (1b) [O][Ba][O].[O].[O].[O].[O]\nO (2c) [Pb]O[Pb].O=[Ba].O=[Ba]", "cif_p1": "data_BaPbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.77\n_cell_length_b 4.77\n_cell_length_c 4.77\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaPbO3\n_chemical_formula_sum 'Ba1 Pb1 O3'\n_cell_volume 108.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.69 0.5 0.5 1.0\n Pb Pb0 1 0.28 0.0 0.0 1.0\n O O2 1 0.47 0.0 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.18 0.5 0.5 1.0\n", "composition": "BaO3Pb", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nBa\n0.69 0.50 0.50\nPb\n0.28 0.00 0.00\nO\n0.47 0.00 0.50\nO\n0.47 0.50 0.00\nO\n0.18 0.50 0.50", "composition_energy": 1.2070000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18338", "zmatrix": "Ca\nNb 1 3.4\nS 2 2.4 1 64\nO 2 2.2 1 48 3 -119\nO 2 2.5 3 68 4 93", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O][Ca][O].[O].[O].[O].[O].[S].[S].[S].[S]\nS (1b) [O][Nb]S([Nb][O])([Ca])([Ca])([Ca])[Ca]\nO (1c) [O][Nb@]12O[Nb@]([Ca]1)([Ca]2)[O]\nO (1d) [Nb]O[Nb]\nNb (1d) [O][Nb]([S])([S])([O])([O])[O]", "cif_p1": "data_CaNbSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.39\n_cell_length_b 4.39\n_cell_length_c 4.39\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNbSO2\n_chemical_formula_sum 'Ca1 Nb1 S1 O2'\n_cell_volume 84.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.93 0.0 0.0 1.0\n Nb Nb1 1 0.6 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.64 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "CaNbO2S", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCa\n0.93 0.00 0.00\nNb\n0.60 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.64 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.6910000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18340", "zmatrix": "Te\nPb 1 3.6\nN 1 2.1 2 55\nN 1 2.1 2 55 3 121\nO 1 2.1 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nPb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Pb]\nTe (1b) [N][Te][O].[N].[N].[N].[O]\nO (1b) [Te]O[Te]\nN (2c) [Te][N][Te]", "cif_p1": "data_TePbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePbN2O\n_chemical_formula_sum 'Te1 Pb1 N2 O1'\n_cell_volume 69.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.5 0.5 0.5 1.0\n Pb Pb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2OPbTe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTe\n0.50 0.50 0.50\nPb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 1.259, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18345", "zmatrix": "Re\nHg 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Hg]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_ReHgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReHgN3\n_chemical_formula_sum 'Re1 Hg1 N3'\n_cell_volume 61.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HgN3Re", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.50 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6579999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18355", "zmatrix": "V\nIn 1 3.4\nO 1 1.9 2 54\nO 1 1.9 2 54 3 123\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nIn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[In]\nV (1b) [O][V]([O])([O])([O])([O])[O]\nO (1b) [V]O[V]\nO (2c) O1[V]2[In][V]1[In]2", "cif_p1": "data_VInO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VInO3\n_chemical_formula_sum 'V1 In1 O3'\n_cell_volume 59.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.51 0.5 0.5 1.0\n In In0 1 0.02 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "InO3V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.51 0.50 0.50\nIn\n0.02 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.7950000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18361", "zmatrix": "Hf\nRe 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N][Hf]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_HfReN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfReN3\n_chemical_formula_sum 'Hf1 Re1 N3'\n_cell_volume 57.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN3Re", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nHf\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.34500000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18369", "zmatrix": "La\nB 1 3.6\nS 1 3.8 2 82\nO 1 2.4 2 47 3 -101\nO 3 2.4 1 42 4 -92", "atoms_params": {}, "local_env": "Pmm2\nB (1a) [B].[O].[O].[S].[S]\nS (1b) [O][La]S[La][O].[B].[B]\nO (1c) [O][La]O[La][O].[B].[B]\nO (1d) [La]O[La]([S])[S]\nLa (1d) [O][La]([S])([S])([O])([O])[O]", "cif_p1": "data_LaBSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.74\n_cell_length_b 4.74\n_cell_length_c 4.74\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaBSO2\n_chemical_formula_sum 'La1 B1 S1 O2'\n_cell_volume 106.31\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.67 0.5 0.5 1.0\n B B0 1 0.95 0.0 0.0 1.0\n S S2 1 0.06 0.0 0.5 1.0\n O O3 1 0.71 0.5 0.0 1.0\n O O4 1 0.13 0.5 0.5 1.0\n", "composition": "BLaO2S", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nLa\n0.67 0.50 0.50\nB\n0.95 0.00 0.00\nS\n0.06 0.00 0.50\nO\n0.71 0.50 0.00\nO\n0.13 0.50 0.50", "composition_energy": 0.591, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18377", "zmatrix": "Ba\nAs 1 3.6\nN 2 2.0 1 53\nN 2 2.0 1 53 3 123\nO 2 1.9 3 92 4 -92", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O]\nO (1b) [As]O[As]\nAs (1b) [N][As]([O])[N].[N].[N].[O]\nN (2c) [As][N]([Ba])([Ba])[As]", "cif_p1": "data_BaAsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.07\n_cell_length_b 4.07\n_cell_length_c 4.07\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaAsN2O\n_chemical_formula_sum 'Ba1 As1 N2 O1'\n_cell_volume 67.17\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.01 0.0 0.0 1.0\n As As1 1 0.52 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "AsBaN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBa\n0.01 0.00 0.00\nAs\n0.52 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.871, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18379", "zmatrix": "Sr\nZn 1 4.0\nO 1 2.3 2 54\nO 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nZn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]\nSr (1b) [O][Sr][O].[O].[O].[O].[O]\nO (1b) [Sr]O[Sr]\nO (2c) [Sr]O[Sr]", "cif_p1": "data_SrZnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZnO3\n_chemical_formula_sum 'Sr1 Zn1 O3'\n_cell_volume 94.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.5 0.5 0.5 1.0\n Zn Zn0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "O3SrZn", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.50 0.50 0.50\nZn\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5389999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18380", "zmatrix": "Hf\nSi 1 3.6\nN 1 2.1 2 55\nN 1 2.1 3 90 2 -45\nN 1 2.1 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nSi (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Si]\nHf (1b) [N][Hf]([N])([N])([N])([N])[N]\nN (3c) [Hf][N][Hf]", "cif_p1": "data_HfSiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfSiN3\n_chemical_formula_sum 'Hf1 Si1 N3'\n_cell_volume 74.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.5 0.5 0.5 1.0\n Si Si0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "HfN3Si", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.50 0.50 0.50\nSi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.41437864077669906, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18381", "zmatrix": "Sr\nTe 1 3.7\nO 2 2.2 1 53\nO 2 2.2 1 53 3 124\nO 2 2.0 3 92 4 -92", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O]\nTe (1b) [O][Te][O].[O].[O].[O].[O]\nO (1b) [Te]O[Te]\nO (2c) [Te]1O[Te][Sr]1.[Sr]", "cif_p1": "data_SrTeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.3\n_cell_length_b 4.3\n_cell_length_c 4.3\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrTeO3\n_chemical_formula_sum 'Sr1 Te1 O3'\n_cell_volume 79.66\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.03 0.0 0.0 1.0\n Te Te1 1 0.52 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "O3SrTe", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.03 0.00 0.00\nTe\n0.52 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.8130000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18385", "zmatrix": "V\nHg 1 3.5\nN 1 2.0 2 54\nO 1 2.1 3 89 2 -45\nF 1 2.0 3 90 2 44", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Hg]\nF (1b) F[V].[V]\nN (1c) [V][N][V]\nV (1d) [N][V](F)(F)([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VHgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.03\n_cell_length_b 4.03\n_cell_length_c 4.03\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VHgNOF\n_chemical_formula_sum 'V1 Hg1 N1 O1 F1'\n_cell_volume 65.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHgNOV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nV\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.5800000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18391", "zmatrix": "Pd\nAu 1 3.5\nN 1 2.0 2 54\nN 1 2.0 2 54 3 121\nN 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Au]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (1b) [Pd][N][Pd]\nN (2c) [Pd][N][Pd]", "cif_p1": "data_PdAuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.05\n_cell_length_b 4.05\n_cell_length_c 4.05\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural PdAuN3\n_chemical_formula_sum 'Pd1 Au1 N3'\n_cell_volume 66.57\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Pd Pd1 1 0.51 0.5 0.5 1.0\n Au Au0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AuN3Pd", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nPd\n0.51 0.50 0.50\nAu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.29400000000000004, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18397", "zmatrix": "Ga\nIr 1 3.4\nS 2 2.2 1 44\nO 2 2.2 1 44 3 163\nO 2 2.0 4 103 3 103", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [S][Ga][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Ir]S([Ir][O])([Ga])[Ga]\nO (1c) [O][Ir]O[Ir][O].[Ga].[Ga]\nO (1d) [Ir]O[Ir]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_GaIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaIrSO2\n_chemical_formula_sum 'Ga1 Ir1 S1 O2'\n_cell_volume 81.0\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.18 0.0 0.0 1.0\n Ir Ir1 1 0.53 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "GaIrO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.18 0.00 0.00\nIr\n0.53 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.8820000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18402", "zmatrix": "Ga\nBi 1 3.3\nN 1 2.2 2 45\nN 1 2.2 2 45 3 169\nN 2 2.2 3 74 4 74", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N]\nN (1b) [Bi][N][Bi]([N])[N].[N].[N]\nBi (1b) [N][Bi]([N])[N].[N].[N].[N]\nN (2c) [N][Bi][N]([Bi][N])([Ga])[Ga]", "cif_p1": "data_GaBiN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaBiN3\n_chemical_formula_sum 'Ga1 Bi1 N3'\n_cell_volume 84.22\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.39 0.0 0.0 1.0\n Bi Bi1 1 0.62 0.5 0.5 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n N N4 1 0.1 0.5 0.5 1.0\n", "composition": "BiGaN3", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nGa\n0.39 0.00 0.00\nBi\n0.62 0.50 0.50\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nN\n0.10 0.50 0.50", "composition_energy": 1.14, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18404", "zmatrix": "V\nCd 1 3.3\nN 1 2.0 2 47\nO 1 1.9 2 53 3 134\nO 1 1.8 4 90 3 101", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N][Cd][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][V][N]([V][O])([Cd])[Cd]\nO (1c) O1[V]2[Cd][V]1[Cd]2\nV (1d) [N][V]([O])([O])([O])([O])[N]\nO (1d) [V]O[V]", "cif_p1": "data_VCdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.89\n_cell_length_b 3.89\n_cell_length_c 3.89\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural VCdNO2\n_chemical_formula_sum 'V1 Cd1 N1 O2'\n_cell_volume 58.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n V V1 1 0.52 0.5 0.5 1.0\n Cd Cd0 1 0.06 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.52 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "CdNO2V", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nV\n0.52 0.50 0.50\nCd\n0.06 0.00 0.00\nN\n0.42 0.00 0.50\nO\n0.52 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.433, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18423", "zmatrix": "Y\nMg 1 3.4\nN 2 2.0 1 55\nN 2 2.0 1 55 3 120\nN 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [N][Y]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nMg (1b) [N][Mg][N].[N].[N].[N].[N]\nN (3c) [Mg][N][Mg]", "cif_p1": "data_YMgN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YMgN3\n_chemical_formula_sum 'Y1 Mg1 N3'\n_cell_volume 62.1\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Mg Mg1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "MgN3Y", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nY\n0.00 0.00 0.00\nMg\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.39, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18427", "zmatrix": "Ta\nCr 1 3.4\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [O][Ta]([O])([O])([O])([O])[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Cr].[Cr]\nO (1c) [Cr]O[Cr]\nO (1d) [Cr]O[Cr]\nCr (1d) [O][Cr](F)(F)([O])([O])[O]", "cif_p1": "data_TaCrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.96\n_cell_length_b 3.96\n_cell_length_c 3.96\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaCrO2F\n_chemical_formula_sum 'Ta1 Cr1 O2 F1'\n_cell_volume 62.14\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CrFO2Ta", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n0.00 0.00 0.00\nCr\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.266, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18431", "zmatrix": "Zr\nCo 1 3.2\nS 2 2.3 1 50\nO 1 2.3 2 44 3 -155\nO 1 1.8 4 99 3 116", "atoms_params": {}, "local_env": "Pmm2\nCo (1a) [O][Co]([S])([S])[O]\nS (1b) [O][Zr]S([Zr][O])([Co])[Co]\nO (1c) [O][Zr]O[Zr][O].[Co].[Co]\nO (1d) O=[Zr]\nZr (1d) [O][Zr]([S])([S])([O])[O]", "cif_p1": "data_ZrCoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.46\n_cell_length_b 4.46\n_cell_length_c 4.46\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrCoSO2\n_chemical_formula_sum 'Zr1 Co1 S1 O2'\n_cell_volume 88.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr1 1 0.53 0.5 0.5 1.0\n Co Co0 1 0.38 0.0 0.0 1.0\n S S2 1 0.29 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "CoO2SZr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nZr\n0.53 0.50 0.50\nCo\n0.38 0.00 0.00\nS\n0.29 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.47700000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18432", "zmatrix": "Zn\nSn 1 3.6\nN 2 2.1 1 54\nO 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nZn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]\nN (1b) [Sn][N][Sn]\nO (1c) [Sn]O[Sn]\nSn (1d) [N][Sn]([O])([O])[O].[N].[O]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_ZnSnNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZnSnNO2\n_chemical_formula_sum 'Zn1 Sn1 N1 O2'\n_cell_volume 69.61\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zn Zn0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2SnZn", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZn\n0.00 0.00 0.00\nSn\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.8800000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18433", "zmatrix": "Al\nW 1 3.6\nN 1 1.9 2 65\nN 1 1.9 3 89 2 63\nO 1 1.8 2 47 3 130", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [Al]O[Al]\nAl (1b) [N][Al]([O])([O])([N])([N])[N]\nN (2c) [O][Al][N]([Al][O])([W])[W]", "cif_p1": "data_AlWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlWN2O\n_chemical_formula_sum 'Al1 W1 N2 O1'\n_cell_volume 52.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.33 0.5 0.5 1.0\n W W0 1 1.0 0.0 0.0 1.0\n N N2 1 0.26 0.0 0.5 1.0\n N N3 1 0.26 0.5 0.0 1.0\n O O4 1 0.81 0.5 0.5 1.0\n", "composition": "AlN2OW", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nAl\n0.33 0.50 0.50\nW\n1.00 0.00 0.00\nN\n0.26 0.00 0.50\nN\n0.26 0.50 0.00\nO\n0.81 0.50 0.50", "composition_energy": 0.77, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18434", "zmatrix": "Sb\nPb 1 3.9\nO 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSb (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sb]\nF (1b) F[Pb].[Pb]\nO (1c) [Pb]O[Pb]\nPb (1d) [O][Pb](F)([O])[O].[O].[F]\nO (1d) [Pb]O[Pb]", "cif_p1": "data_SbPbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SbPbO2F\n_chemical_formula_sum 'Sb1 Pb1 O2 F1'\n_cell_volume 89.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sb Sb0 1 0.0 0.0 0.0 1.0\n Pb Pb1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2PbSb", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSb\n0.00 0.00 0.00\nPb\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 1.2820000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18435", "zmatrix": "Ag\nAs 1 3.6\nN 1 2.1 2 55\nN 1 2.1 2 55 3 120\nN 1 2.1 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nAs (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[As]\nAg (1b) [N][Ag]([N])([N])([N])([N])[N]\nN (3c) [Ag][N][Ag]", "cif_p1": "data_AgAsN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgAsN3\n_chemical_formula_sum 'Ag1 As1 N3'\n_cell_volume 72.93\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag1 1 0.5 0.5 0.5 1.0\n As As0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AgAsN3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.50 0.50 0.50\nAs\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.552, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18460", "zmatrix": "Na\nRe 1 3.5\nO 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nF 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nNa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Na]\nF (1b) F[Re].[Re]\nO (1c) [Re]O[Re]\nRe (1d) [O][Re](F)(F)([O])([O])[O]\nO (1d) [Re]O[Re]", "cif_p1": "data_NaReO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaReO2F\n_chemical_formula_sum 'Na1 Re1 O2 F1'\n_cell_volume 63.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Re Re1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNaO2Re", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nNa\n0.00 0.00 0.00\nRe\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.266, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18462", "zmatrix": "La\nMn 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nLa (1a) [O][La](F)(F)(F)(F)([O])([O])([O])([O])([O])([O])[O]\nF (1b) F[Mn].[Mn]\nO (1c) [Mn]O[Mn]\nO (1d) [Mn]O[Mn]\nMn (1d) [O][Mn](F)(F)([O])([O])[O]", "cif_p1": "data_LaMnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaMnO2F\n_chemical_formula_sum 'La1 Mn1 O2 F1'\n_cell_volume 67.86\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Mn Mn1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FLaMnO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nLa\n0.00 0.00 0.00\nMn\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.2, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18468", "zmatrix": "Hf\nAu 1 3.1\nN 1 2.2 2 44\nN 1 2.2 2 44 3 175\nO 1 2.0 3 99 4 -99", "atoms_params": {}, "local_env": "P4mm\nAu (1a) [N][Au]([N])([N])[N]\nO (1b) [Hf]O[Hf]\nHf (1b) [N][Hf]([O])([O])([N])([N])[N]\nN (2c) [O][Hf][N]([Hf][O])([Au])[Au]", "cif_p1": "data_HfAuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.26\n_cell_length_b 4.26\n_cell_length_c 4.26\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfAuN2O\n_chemical_formula_sum 'Hf1 Au1 N2 O1'\n_cell_volume 77.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.46 0.5 0.5 1.0\n Au Au0 1 0.26 0.0 0.0 1.0\n N N2 1 0.37 0.0 0.5 1.0\n N N3 1 0.37 0.5 0.0 1.0\n O O4 1 0.92 0.5 0.5 1.0\n", "composition": "AuHfN2O", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHf\n0.46 0.50 0.50\nAu\n0.26 0.00 0.00\nN\n0.37 0.00 0.50\nN\n0.37 0.50 0.00\nO\n0.92 0.50 0.50", "composition_energy": 0.309, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18472", "zmatrix": "Sc\nV 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Sc]\nF (1b) F[V].[V]\nO (1c) [V]O[V]\nV (1d) [O][V](F)(F)([O])([O])[O]\nO (1d) [V]O[V]", "cif_p1": "data_ScVO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.0\n_cell_length_b 4.0\n_cell_length_c 4.0\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScVO2F\n_chemical_formula_sum 'Sc1 V1 O2 F1'\n_cell_volume 64.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.0 0.0 0.0 1.0\n V V1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2ScV", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nSc\n0.00 0.00 0.00\nV\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.20500000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18482", "zmatrix": "Li\nRu 1 3.1\nN 2 2.0 1 44\nN 2 2.0 1 44 3 164\nN 2 1.7 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nLi (1a) [Li][N].[N].[N].[N].[N].[N].[N].[N]\nRu (1b) [N][Ru]([N])([N])([N])([N])[N]\nN (1b) [Ru][N][Ru]\nN (2c) [N][Ru][N]([Ru][N])([Li])[Li]", "cif_p1": "data_LiRuN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiRuN3\n_chemical_formula_sum 'Li1 Ru1 N3'\n_cell_volume 60.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li0 1 0.17 0.0 0.0 1.0\n Ru Ru1 1 0.54 0.5 0.5 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "LiN3Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLi\n0.17 0.00 0.00\nRu\n0.54 0.50 0.50\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.28800000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18488", "zmatrix": "Sn\nPt 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Sn]\nF (1b) F[Pt].[Pt]\nN (1c) [Pt][N][Pt]\nPt (1d) [N][Pt](F)(F)([O])([O])[N]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_SnPtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SnPtNOF\n_chemical_formula_sum 'Sn1 Pt1 N1 O1 F1'\n_cell_volume 72.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.0 0.0 0.0 1.0\n Pt Pt1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPtSn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSn\n0.00 0.00 0.00\nPt\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8260000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18491", "zmatrix": "Ga\nAg 1 3.1\nN 1 2.1 2 44\nN 1 2.1 2 44 3 172\nO 2 2.0 3 107 4 -107", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N]\nO (1b) [Ag]O[Ag]([N])([N])([N])[N]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [O][Ag][N]([Ag][O])([Ga])[Ga]", "cif_p1": "data_GaAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaAgN2O\n_chemical_formula_sum 'Ga1 Ag1 N2 O1'\n_cell_volume 69.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.03 0.0 0.0 1.0\n Ag Ag1 1 0.29 0.5 0.5 1.0\n N N2 1 0.13 0.0 0.5 1.0\n N N3 1 0.13 0.5 0.0 1.0\n O O4 1 0.77 0.5 0.5 1.0\n", "composition": "AgGaN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nGa\n0.03 0.00 0.00\nAg\n0.29 0.50 0.50\nN\n0.13 0.00 0.50\nN\n0.13 0.50 0.00\nO\n0.77 0.50 0.50", "composition_energy": 0.649, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18495", "zmatrix": "Rb\nBe 1 3.6\nN 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nO 1 2.1 3 45 4 55", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [O][Be][O].[N].[N]\nN (1b) [Be][N][Be].[O].[O]\nO (1c) [Be]O[Be].[O].[O]\nRb (1d) [O][Rb].[O]\nO (1d) [Rb]O[Rb].[N].[N].[O].[O]", "cif_p1": "data_RbBeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RbBeNO2\n_chemical_formula_sum 'Rb1 Be1 N1 O2'\n_cell_volume 69.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Rb Rb1 1 0.89 0.5 0.5 1.0\n Be Be0 1 0.38 0.0 0.0 1.0\n N N2 1 0.39 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.39 0.5 0.5 1.0\n", "composition": "BeNO2Rb", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nRb\n0.89 0.50 0.50\nBe\n0.38 0.00 0.00\nN\n0.39 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.39 0.50 0.50", "composition_energy": 0.314, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18496", "zmatrix": "Hg\nRu 1 3.5\nS 2 2.3 1 68\nO 2 2.2 1 48 3 -115\nO 2 2.4 3 67 4 96", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [S][Hg][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [O][Ru]S([Ru][O])([Hg])[Hg]\nO (1c) [O][Ru]O[Ru][O].[Hg].[Hg]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]([S])[S]", "cif_p1": "data_HgRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.28\n_cell_length_b 4.28\n_cell_length_c 4.28\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgRuSO2\n_chemical_formula_sum 'Hg1 Ru1 S1 O2'\n_cell_volume 78.43\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.96 0.0 0.0 1.0\n Ru Ru1 1 0.56 0.5 0.5 1.0\n S S2 1 0.35 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "HgO2RuS", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nHg\n0.96 0.00 0.00\nRu\n0.56 0.50 0.50\nS\n0.35 0.00 0.50\nO\n0.62 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8350000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18499", "zmatrix": "Fe\nFe 1 2.7\nN 1 1.9 2 46\nN 1 1.9 2 46 3 -156\nO 2 2.0 3 75 4 -75", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N][Fe]([N])([N])[N]\nO (1b) [Fe]O[Fe]\nFe (1b) [N][Fe]([O])([O])([N])([N])[N]\nN (2c) [O][Fe][N]([Fe][O])([Fe])[Fe]", "cif_p1": "data_Fe2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Fe2N2O\n_chemical_formula_sum 'Fe2 N2 O1'\n_cell_volume 52.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.47 0.0 0.0 1.0\n Fe Fe1 1 0.35 0.5 0.5 1.0\n N N2 1 0.48 0.0 0.5 1.0\n N N3 1 0.48 0.5 0.0 1.0\n O O4 1 0.89 0.5 0.5 1.0\n", "composition": "Fe2N2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nFe\n0.47 0.00 0.00\nFe\n0.35 0.50 0.50\nN\n0.48 0.00 0.50\nN\n0.48 0.50 0.00\nO\n0.89 0.50 0.50", "composition_energy": 0.224, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18510", "zmatrix": "Ca\nAl 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 121\nN 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N][Ca][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Al][N][Al]\nAl (1b) [N][Al]([N])([N])([N])([N])[N]\nN (2c) [Al][N][Al]", "cif_p1": "data_CaAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.87\n_cell_length_b 3.87\n_cell_length_c 3.87\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlN3\n_chemical_formula_sum 'Ca1 Al1 N3'\n_cell_volume 57.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.01 0.0 0.0 1.0\n Al Al1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "AlCaN3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCa\n0.01 0.00 0.00\nAl\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.95, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18518", "zmatrix": "Fe\nGe 1 2.9\nN 2 2.0 1 44\nN 2 2.0 1 44 3 172\nO 2 1.8 3 101 4 -101", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N][Fe]([N])([N])[N]\nO (1b) [Ge]O[Ge]\nGe (1b) [N][Ge]([O])([N])[N].[N].[O]\nN (2c) [O][Ge][N]([Ge][O])([Fe])[Fe]", "cif_p1": "data_FeGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeGeN2O\n_chemical_formula_sum 'Fe1 Ge1 N2 O1'\n_cell_volume 57.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.24 0.0 0.0 1.0\n Ge Ge1 1 0.48 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "FeGeN2O", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nFe\n0.24 0.00 0.00\nGe\n0.48 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.5900000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18520", "zmatrix": "Sr\nCd 1 4.0\nS 2 2.3 1 54\nO 2 2.3 1 54 3 122\nO 2 2.3 3 88 4 88", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [S][Sr][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Sr]S([Cd])([Cd])[Sr]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [O][Cd]([S])([S])([O])([O])[O]", "cif_p1": "data_SrCdSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.62\n_cell_length_b 4.62\n_cell_length_c 4.62\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrCdSO2\n_chemical_formula_sum 'Sr1 Cd1 S1 O2'\n_cell_volume 98.83\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Cd Cd1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CdO2SSr", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nSr\n0.00 0.00 0.00\nCd\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.857, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18525", "zmatrix": "Mn\nOs 1 3.4\nN 2 2.0 1 55\nN 2 2.0 3 90 1 -45\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Mn]\nOs (1b) [N][Os]([O])([O])([N])([N])[N]\nO (1b) [Os]O[Os]\nN (2c) [Os][N][Os]", "cif_p1": "data_MnOsN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnOsN2O\n_chemical_formula_sum 'Mn1 Os1 N2 O1'\n_cell_volume 59.5\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Os Os1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MnN2OOs", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.00 0.00 0.00\nOs\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.248, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18558", "zmatrix": "Ti\nTl 1 3.7\nO 1 2.1 2 51\nO 1 1.8 3 96 2 134\nF 1 2.1 2 51 4 -64", "atoms_params": {}, "local_env": "Pmm2\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Tl]\nF (1b) F[Ti].[Ti].[Tl].[Tl]\nO (1c) [Ti]O[Ti].[Tl].[Tl]\nTi (1d) [O][Ti](F)(F)([O])([O])[O]\nO (1d) [Ti]O[Ti]", "cif_p1": "data_TiTlO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiTlO2F\n_chemical_formula_sum 'Ti1 Tl1 O2 F1'\n_cell_volume 70.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.54 0.5 0.5 1.0\n Tl Tl0 1 0.01 0.0 0.0 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.49 0.0 0.5 1.0\n", "composition": "FO2TiTl", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nTi\n0.54 0.50 0.50\nTl\n0.01 0.00 0.00\nO\n0.49 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.49 0.00 0.50", "composition_energy": 0.8670000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18560", "zmatrix": "Si\nPd 1 3.2\nN 1 1.8 2 54\nO 1 1.8 3 89 2 -45\nF 1 1.8 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pd]\nF (1b) F[Si].[Si]\nN (1c) [Si][N][Si]\nSi (1d) [N][Si](F)(F)([O])([O])[N]\nO (1d) [Si]O[Si]", "cif_p1": "data_SiPdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.67\n_cell_length_b 3.67\n_cell_length_c 3.67\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiPdNOF\n_chemical_formula_sum 'Si1 Pd1 N1 O1 F1'\n_cell_volume 49.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPdSi", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nSi\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.362378640776699, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18567", "zmatrix": "Mg\nHg 1 3.6\nN 1 2.1 2 54\nN 1 2.1 2 54 3 121\nO 1 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nHg (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Hg]\nO (1b) [Mg]O[Mg]\nMg (1b) [N][Mg][O].[N].[N].[N].[O]\nN (2c) [Mg][N][Mg]", "cif_p1": "data_MgHgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.11\n_cell_length_b 4.11\n_cell_length_c 4.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgHgN2O\n_chemical_formula_sum 'Mg1 Hg1 N2 O1'\n_cell_volume 69.2\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Hg Hg0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgMgN2O", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nMg\n0.51 0.50 0.50\nHg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.694, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18568", "zmatrix": "Na\nGe 1 3.7\nO 2 2.1 1 46\nO 2 2.1 1 46 3 -145\nO 1 2.0 3 50 4 -57", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [O][Ge]([O])([O])[O]\nO (1b) [Na]O[Na].[O].[O].[O].[O]\nNa (1b) [O][Na].[O].[O].[O].[O].[O]\nO (2c) [Ge]O[Ge].[O][Na].[O][Na]", "cif_p1": "data_NaGeO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaGeO3\n_chemical_formula_sum 'Na1 Ge1 O3'\n_cell_volume 70.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na1 1 0.0 0.5 0.5 1.0\n Ge Ge0 1 0.56 0.0 0.0 1.0\n O O2 1 0.42 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.49 0.5 0.5 1.0\n", "composition": "GeNaO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.00 0.50 0.50\nGe\n0.56 0.00 0.00\nO\n0.42 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.49 0.50 0.50", "composition_energy": 0.589, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18576", "zmatrix": "Li\nCu 1 3.2\nN 1 1.9 2 54\nO 1 1.9 2 54 3 121\nO 1 1.9 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nCu (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Cu]\nN (1b) [Li][N][Li]\nO (1c) [Li]O[Li]\nO (1d) [Li]O[Li]\nLi (1d) [Li][O].[N].[N].[O].[O].[O]", "cif_p1": "data_LiCuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.71\n_cell_length_b 3.71\n_cell_length_c 3.71\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiCuNO2\n_chemical_formula_sum 'Li1 Cu1 N1 O2'\n_cell_volume 50.95\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.51 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuLiNO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.51 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.219, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18583", "zmatrix": "Cd\nRh 1 3.3\nN 2 2.0 1 53\nN 2 2.0 1 53 3 124\nN 1 2.1 3 50 4 57", "atoms_params": {}, "local_env": "P4mm\nRh (1a) [N][Rh]([N])([N])[N]\nN (1b) [Cd][N][Cd].[N].[N].[N].[N]\nCd (1b) [N][Cd][N].[N].[N].[N].[N]\nN (2c) [N][Cd]1[Rh]2[N][Rh]1[Cd]2[N]", "cif_p1": "data_CdRhN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdRhN3\n_chemical_formula_sum 'Cd1 Rh1 N3'\n_cell_volume 67.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.66 0.5 0.5 1.0\n Rh Rh0 1 0.26 0.0 0.0 1.0\n N N2 1 0.24 0.0 0.5 1.0\n N N3 1 0.24 0.5 0.0 1.0\n N N4 1 0.15 0.5 0.5 1.0\n", "composition": "CdN3Rh", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCd\n0.66 0.50 0.50\nRh\n0.26 0.00 0.00\nN\n0.24 0.00 0.50\nN\n0.24 0.50 0.00\nN\n0.15 0.50 0.50", "composition_energy": 0.48800000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18584", "zmatrix": "Hf\nCd 1 3.3\nO 1 2.2 2 43\nO 1 2.2 2 43 3 173\nO 2 2.2 4 69 3 -71", "atoms_params": {}, "local_env": "P4mm\nHf (1a) [O][Hf]([O])([O])[O]\nO (1b) [Cd]O[Cd]([O])([O])([O])[O]\nCd (1b) [O][Cd]([O])([O])([O])([O])[O]\nO (2c) [Hf]O[Hf].[O][Cd].[O][Cd]", "cif_p1": "data_HfCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfCdO3\n_chemical_formula_sum 'Hf1 Cd1 O3'\n_cell_volume 74.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.24 0.0 0.0 1.0\n Cd Cd1 1 0.56 0.5 0.5 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "CdHfO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nHf\n0.24 0.00 0.00\nCd\n0.56 0.50 0.50\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 0.48, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18588", "zmatrix": "As\nAu 1 3.7\nS 2 2.4 1 40\nO 1 2.2 2 57 3 151\nO 1 1.7 4 87 3 119", "atoms_params": {}, "local_env": "Pmm2\nAu (1a) [S][Au][S].[O].[O].[O].[O].[O].[O].[O].[O]\nS (1b) [As]S([Au])([Au])[As].[O].[O]\nO (1c) [O][As]O[As][O].[Au].[Au]\nO (1d) [O][As]\nAs (1d) [O][As]([O])[O]", "cif_p1": "data_AsAuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.32\n_cell_length_b 4.32\n_cell_length_c 4.32\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsAuSO2\n_chemical_formula_sum 'As1 Au1 S1 O2'\n_cell_volume 80.64\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As1 1 0.57 0.5 0.5 1.0\n Au Au0 1 0.07 0.0 0.0 1.0\n S S2 1 0.29 0.0 0.5 1.0\n O O3 1 0.6 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AsAuO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nAs\n0.57 0.50 0.50\nAu\n0.07 0.00 0.00\nS\n0.29 0.00 0.50\nO\n0.60 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.742, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18594", "zmatrix": "Ca\nNb 1 3.7\nO 2 2.1 1 55\nO 2 2.1 3 90 1 -45\nF 2 2.1 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ca]\nF (1b) F[Nb].[Nb]\nO (1c) [Nb]O[Nb]\nO (1d) [Nb]O[Nb]\nNb (1d) [O][Nb](F)(F)([O])([O])[O]", "cif_p1": "data_CaNbO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaNbO2F\n_chemical_formula_sum 'Ca1 Nb1 O2 F1'\n_cell_volume 74.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Nb Nb1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CaFNbO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.00 0.00 0.00\nNb\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.46699999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18600", "zmatrix": "Bi\nW 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 -120\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nN (1b) [W][N][W]\nO (1c) [W]O[W]\nW (1d) [N][W]([O])([O])([O])([O])[N]\nO (1d) [W]O[W]", "cif_p1": "data_BiWNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiWNO2\n_chemical_formula_sum 'Bi1 W1 N1 O2'\n_cell_volume 67.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 1.0 0.0 0.0 1.0\n W W1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiNO2W", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBi\n1.00 0.00 0.00\nW\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.774, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18601", "zmatrix": "Tl\nBi 1 3.8\nO 2 2.2 1 54\nO 2 2.2 1 54 3 122\nO 2 2.2 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nTl (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Tl]\nO (1b) [Bi]O[Bi]\nBi (1b) [O][Bi]([O])[O].[O].[O].[O]\nO (2c) [Bi]O[Bi].[Tl].[Tl]", "cif_p1": "data_TlBiO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.35\n_cell_length_b 4.35\n_cell_length_c 4.35\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlBiO3\n_chemical_formula_sum 'Tl1 Bi1 O3'\n_cell_volume 82.27\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl0 1 0.02 0.0 0.0 1.0\n Bi Bi1 1 0.51 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "BiO3Tl", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nTl\n0.02 0.00 0.00\nBi\n0.51 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.3780000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18606", "zmatrix": "Re\nPt 1 3.4\nN 1 2.0 2 55\nO 1 2.0 3 90 2 -135\nF 1 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nPt (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Pt]\nF (1b) F[Re].[Re]\nN (1c) [Re][N][Re]\nRe (1d) [N][Re](F)(F)([O])([O])[N]\nO (1d) [Re]O[Re]", "cif_p1": "data_RePtNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RePtNOF\n_chemical_formula_sum 'Re1 Pt1 N1 O1 F1'\n_cell_volume 62.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 1.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FNOPtRe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nRe\n0.50 0.50 0.50\nPt\n1.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.325, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18614", "zmatrix": "Be\nHg 1 3.3\nS 1 2.2 2 67\nO 1 2.1 2 50 3 -113\nO 1 1.6 4 87 2 55", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [S][Hg][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Be]S([Hg])([Hg])[Be].[O].[O]\nO (1c) [O][Be]O[Be][O].[Hg].[Hg]\nO (1d) [Be][O]\nBe (1d) [O][Be][O].[O].[S].[S]", "cif_p1": "data_BeHgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeHgSO2\n_chemical_formula_sum 'Be1 Hg1 S1 O2'\n_cell_volume 68.75\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.58 0.5 0.5 1.0\n Hg Hg0 1 0.96 0.0 0.0 1.0\n S S2 1 0.37 0.0 0.5 1.0\n O O3 1 0.61 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "BeHgO2S", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nBe\n0.58 0.50 0.50\nHg\n0.96 0.00 0.00\nS\n0.37 0.00 0.50\nO\n0.61 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.8640000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18616", "zmatrix": "Li\nY 1 3.2\nN 1 1.9 2 55\nN 1 1.9 2 55 3 120\nN 1 1.9 2 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nY (1a) [N][Y]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nLi (1b) [Li][N].[N].[N].[N].[N].[N]\nN (3c) [Li][N][Li]", "cif_p1": "data_LiYN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LiYN3\n_chemical_formula_sum 'Li1 Y1 N3'\n_cell_volume 51.97\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Li Li1 1 0.5 0.5 0.5 1.0\n Y Y0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "LiN3Y", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nLi\n0.50 0.50 0.50\nY\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.30400000000000005, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18620", "zmatrix": "Tl\nAg 1 3.8\nO 1 2.2 2 54\nO 1 2.2 3 89 2 -45\nF 1 2.2 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Tl].[Tl]\nO (1c) [Tl]O[Tl]\nTl (1d) [O][Tl]([O])[O].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_TlAgO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.38\n_cell_length_b 4.38\n_cell_length_c 4.38\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TlAgO2F\n_chemical_formula_sum 'Tl1 Ag1 O2 F1'\n_cell_volume 84.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Tl Tl1 1 0.51 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFO2Tl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nTl\n0.51 0.50 0.50\nAg\n0.00 0.00 0.00\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8860000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18628", "zmatrix": "Hg\nPt 1 3.4\nN 2 2.0 1 49\nO 2 2.1 1 47 3 141\nO 2 2.1 4 79 3 -84", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nN (1b) [O][Pt][N][Pt][O].[Hg].[Hg]\nO (1c) [O][Pt]O[Pt][O].[Hg].[Hg]\nPt (1d) [N][Pt]([O])([O])([O])([O])[N]\nO (1d) [Pt]O[Pt]([O])[O]", "cif_p1": "data_HgPtNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgPtNO2\n_chemical_formula_sum 'Hg1 Pt1 N1 O2'\n_cell_volume 65.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.08 0.0 0.0 1.0\n Pt Pt1 1 0.53 0.5 0.5 1.0\n N N2 1 0.47 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "HgNO2Pt", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHg\n0.08 0.00 0.00\nPt\n0.53 0.50 0.50\nN\n0.47 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.6540000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18631", "zmatrix": "Be\nCo 1 2.7\nN 1 1.8 2 45\nN 1 1.8 2 45 3 164\nO 2 1.7 3 105 4 -105", "atoms_params": {}, "local_env": "P4mm\nBe (1a) [N][Be][N].[N].[N]\nO (1b) [Co]O[Co]\nCo (1b) [N][Co]([O])([O])([N])([N])[N]\nN (2c) [O][Co][N]([Co][O])([Be])[Be]", "cif_p1": "data_BeCoN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeCoN2O\n_chemical_formula_sum 'Be1 Co1 N2 O1'\n_cell_volume 50.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.37 0.0 0.0 1.0\n Co Co1 1 0.54 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "BeCoN2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nBe\n0.37 0.00 0.00\nCo\n0.54 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.29700000000000004, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18637", "zmatrix": "Nb\nTe 1 3.3\nN 2 2.1 1 44\nN 2 2.1 1 44 3 167\nO 2 2.2 4 76 3 -76", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N].[O].[O].[O].[O]\nO (1b) [N][Te][N].[O][Te].[N].[N]\nTe (1b) [N][Te][O].[N].[N].[N].[O]\nN (2c) [O][Te][N]([Te][O])([Nb])[Nb]", "cif_p1": "data_NbTeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbTeN2O\n_chemical_formula_sum 'Nb1 Te1 N2 O1'\n_cell_volume 71.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.19 0.0 0.0 1.0\n Te Te1 1 0.54 0.5 0.5 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "N2NbOTe", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNb\n0.19 0.00 0.00\nTe\n0.54 0.50 0.50\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.655, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18638", "zmatrix": "Ag\nSn 1 3.6\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Ag]\nF (1b) F[Sn].[Sn]\nO (1c) [Sn]O[Sn]\nSn (1d) [O][Sn](F)([O])[O].[O].[F]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_AgSnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgSnO2F\n_chemical_formula_sum 'Ag1 Sn1 O2 F1'\n_cell_volume 73.04\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFO2Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAg\n0.00 0.00 0.00\nSn\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7730000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18642", "zmatrix": "Ga\nPd 1 3.0\nN 1 2.1 2 43\nN 1 2.1 2 43 3 178\nN 2 2.1 4 74 3 -75", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (1b) [Pd][N][Pd]([N])([N])([N])[N]\nN (2c) [N][Pd][N]([Pd][N])([Ga])[Ga]", "cif_p1": "data_GaPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPdN3\n_chemical_formula_sum 'Ga1 Pd1 N3'\n_cell_volume 65.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.29 0.0 0.0 1.0\n Pd Pd1 1 0.55 0.5 0.5 1.0\n N N2 1 0.41 0.0 0.5 1.0\n N N3 1 0.41 0.5 0.0 1.0\n N N4 1 0.02 0.5 0.5 1.0\n", "composition": "GaN3Pd", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nGa\n0.29 0.00 0.00\nPd\n0.55 0.50 0.50\nN\n0.41 0.00 0.50\nN\n0.41 0.50 0.00\nN\n0.02 0.50 0.50", "composition_energy": 0.6699999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18643", "zmatrix": "Mn\nSn 1 3.7\nO 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [O].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Sn].[Sn]\nO (1c) [Sn]O[Sn]\nSn (1d) [O][Sn](F)([O])[O].[O].[F]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_MnSnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.25\n_cell_length_b 4.25\n_cell_length_c 4.25\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnSnO2F\n_chemical_formula_sum 'Mn1 Sn1 O2 F1'\n_cell_volume 76.69\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnO2Sn", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nMn\n0.00 0.00 0.00\nSn\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.75, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18649", "zmatrix": "Hf\nV 1 3.5\nO 2 2.0 1 54\nO 2 2.0 3 89 1 -45\nF 2 2.0 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([O])([O])([O])([O])[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[V].[V]\nO (1c) [V]O[V]\nV (1d) [O][V](F)(F)([O])([O])[O]\nO (1d) [V]O[V]", "cif_p1": "data_HfVO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfVO2F\n_chemical_formula_sum 'Hf1 V1 O2 F1'\n_cell_volume 64.84\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n V V1 1 0.51 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FHfO2V", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHf\n0.00 0.00 0.00\nV\n0.51 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.258, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18653", "zmatrix": "Cd\nMo 1 3.3\nN 2 2.0 1 48\nO 2 2.0 1 55 3 131\nO 2 1.9 4 88 3 99", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N][Cd][N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [O][Mo][N]([Mo][O])([Cd])[Cd]\nO (1c) [O][Mo@]12O[Mo@]([Cd]1)([Cd]2)[O]\nO (1d) [Mo]O[Mo]([N])[N]\nMo (1d) [N][Mo]([O])([O])([O])([O])[N]", "cif_p1": "data_CdMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdMoNO2\n_chemical_formula_sum 'Cd1 Mo1 N1 O2'\n_cell_volume 62.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd0 1 0.02 0.0 0.0 1.0\n Mo Mo1 1 0.46 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n O O3 1 0.48 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "CdMoNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCd\n0.02 0.00 0.00\nMo\n0.46 0.50 0.50\nN\n0.38 0.00 0.50\nO\n0.48 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.47300000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18657", "zmatrix": "Sc\nFe 1 2.9\nN 2 2.0 1 46\nN 2 2.0 1 46 3 157\nN 1 2.1 3 106 4 -106", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N][Fe]([N])([N])[N]\nSc (1b) [N][Sc]([N])([N])([N])([N])[N]\nN (1b) [Sc][N][Sc]([N])([N])([N])[N]\nN (2c) [N][Sc][N]([Sc][N])([Fe])[Fe]", "cif_p1": "data_ScFeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScFeN3\n_chemical_formula_sum 'Sc1 Fe1 N3'\n_cell_volume 67.74\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc1 1 0.43 0.5 0.5 1.0\n Fe Fe0 1 0.29 0.0 0.0 1.0\n N N2 1 0.29 0.0 0.5 1.0\n N N3 1 0.29 0.5 0.0 1.0\n N N4 1 0.94 0.5 0.5 1.0\n", "composition": "FeN3Sc", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nSc\n0.43 0.50 0.50\nFe\n0.29 0.00 0.00\nN\n0.29 0.00 0.50\nN\n0.29 0.50 0.00\nN\n0.94 0.50 0.50", "composition_energy": 0.23900000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18658", "zmatrix": "Sr\nBe 1 3.3\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nN 2 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nSr (1a) [N][Sr][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Be][N][Be]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (2c) [Be][N][Be]", "cif_p1": "data_SrBeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.79\n_cell_length_b 3.79\n_cell_length_c 3.79\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrBeN3\n_chemical_formula_sum 'Sr1 Be1 N3'\n_cell_volume 54.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BeN3Sr", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nSr\n0.00 0.00 0.00\nBe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.527, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18667", "zmatrix": "Cd\nBi 1 3.6\nN 1 2.1 2 55\nO 1 2.1 2 55 3 120\nO 1 2.1 3 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Bi]\nN (1b) [Cd][N][Cd]\nO (1c) [Cd]O[Cd]\nO (1d) [Cd]O[Cd]\nCd (1d) [N][Cd]([O])([O])([O])([O])[N]", "cif_p1": "data_CdBiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdBiNO2\n_chemical_formula_sum 'Cd1 Bi1 N1 O2'\n_cell_volume 73.8\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.5 0.5 0.5 1.0\n Bi Bi0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BiCdNO2", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.50 0.50 0.50\nBi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.935, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18670", "zmatrix": "Sn\nSn 1 3.9\nS 2 2.4 1 42\nO 2 2.4 1 45 3 158\nO 2 2.5 3 70 4 76", "atoms_params": {}, "local_env": "Pmm2\nSn (1a) [S][Sn][S].[O].[O].[O].[O].[O].[O]\nS (1b) [Sn]S([Sn])([Sn])[Sn].[O].[O]\nO (1c) [Sn]O[Sn].[O].[O].[Sn].[Sn]\nSn (1d) [O][Sn]([S])([O])[O].[O].[S]\nO (1d) [O][Sn].[Sn]", "cif_p1": "data_Sn2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.55\n_cell_length_b 4.55\n_cell_length_c 4.55\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Sn2SO2\n_chemical_formula_sum 'Sn2 S1 O2'\n_cell_volume 94.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sn Sn0 1 0.09 0.0 0.0 1.0\n Sn Sn1 1 0.57 0.5 0.5 1.0\n S S2 1 0.39 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "O2SSn2", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nSn\n0.09 0.00 0.00\nSn\n0.57 0.50 0.50\nS\n0.39 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.528, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18671", "zmatrix": "Be\nBi 1 3.2\nN 1 2.2 2 44\nO 2 2.0 3 105 1 99\nF 1 2.2 2 46 3 -166", "atoms_params": {}, "local_env": "Pmm2\nBe (1a) [Be].[N].[N].[F].[F]\nF (1b) [O][Bi]F.[O][Bi].[Be].[Be]\nN (1c) [O][Bi][N][Bi][O].[Be].[Be]\nO (1d) [N][Bi](F)[N].[O][Bi].[F]\nBi (1d) [N][Bi]([O])[N].[O].[F].[F]", "cif_p1": "data_BeBiNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeBiNOF\n_chemical_formula_sum 'Be1 Bi1 N1 O1 F1'\n_cell_volume 83.33\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be0 1 0.26 0.0 0.0 1.0\n Bi Bi1 1 0.48 0.5 0.5 1.0\n N N3 1 0.35 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n F F2 1 0.31 0.0 0.5 1.0\n", "composition": "BeBiFNO", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBe\n0.26 0.00 0.00\nBi\n0.48 0.50 0.50\nN\n0.35 0.50 0.00\nO\n0.95 0.50 0.50\nF\n0.31 0.00 0.50", "composition_energy": 0.782, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18672", "zmatrix": "Ru\nW 1 3.5\nS 1 2.2 2 43\nO 1 2.3 2 42 3 169\nO 1 2.3 4 70 3 -74", "atoms_params": {}, "local_env": "Pmm2\nW (1a) [O][W]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Ru]S([Ru][O])([W])[W]\nO (1c) [O][Ru]O[Ru][O].[W].[W]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]([S])([S])([O])[O]", "cif_p1": "data_RuWSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.22\n_cell_length_b 4.22\n_cell_length_c 4.22\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural RuWSO2\n_chemical_formula_sum 'Ru1 W1 S1 O2'\n_cell_volume 75.19\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ru Ru1 1 0.56 0.5 0.5 1.0\n W W0 1 0.15 0.0 0.0 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.37 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "O2RuSW", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRu\n0.56 0.50 0.50\nW\n0.15 0.00 0.00\nS\n0.41 0.00 0.50\nO\n0.37 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.517, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18682", "zmatrix": "La\nCo 1 3.3\nO 2 1.9 1 55\nO 2 1.9 1 55 3 120\nO 2 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nLa (1a) [O][La]([O])([O])([O])([O])([O])([O])([O])([O])([O])([O])[O]\nO (1b) [Co]O[Co]\nCo (1b) [O][Co]([O])([O])([O])([O])[O]\nO (2c) [Co]O[Co]", "cif_p1": "data_LaCoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.86\n_cell_length_b 3.86\n_cell_length_c 3.86\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCoO3\n_chemical_formula_sum 'La1 Co1 O3'\n_cell_volume 57.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La0 1 0.0 0.0 0.0 1.0\n Co Co1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CoLaO3", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nLa\n0.00 0.00 0.00\nCo\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.211, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18685", "zmatrix": "Ge\nPt 1 3.3\nO 1 1.9 2 54\nO 1 1.9 2 54 3 -121\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nPt (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Pt]\nO (1b) [Ge]O[Ge]\nGe (1b) [O][Ge]([O])([O])[O].[O].[O]\nO (2c) [Ge]O[Ge]", "cif_p1": "data_GePtO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.8\n_cell_length_b 3.8\n_cell_length_c 3.8\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GePtO3\n_chemical_formula_sum 'Ge1 Pt1 O3'\n_cell_volume 54.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ge Ge1 1 0.5 0.5 0.5 1.0\n Pt Pt0 1 1.0 0.0 0.0 1.0\n O O2 1 0.51 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "GeO3Pt", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGe\n0.50 0.50 0.50\nPt\n1.00 0.00 0.00\nO\n0.51 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.639, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18686", "zmatrix": "Ba\nLa 1 3.9\nN 2 2.3 1 55\nN 2 2.3 1 55 3 121\nN 2 2.3 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nBa (1a) [N][Ba][N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nN (1b) [La][N][La]\nLa (1b) [N][La]([N])([N])([N])([N])[N]\nN (2c) [La][N][La]", "cif_p1": "data_BaLaN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLaN3\n_chemical_formula_sum 'Ba1 La1 N3'\n_cell_volume 94.71\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba0 1 0.0 0.0 0.0 1.0\n La La1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "BaLaN3", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.00 0.00 0.00\nLa\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.5880000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18687", "zmatrix": "K\nMn 1 3.4\nO 2 2.0 1 58\nO 2 1.8 1 56 3 -123\nF 2 2.0 4 94 3 90", "atoms_params": {}, "local_env": "Pmm2\nK (1a) [O][K].[O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Mn]([K])[K].[Mn]\nO (1c) [Mn]O[Mn]([K])[K]\nO (1d) [Mn]O[Mn]\nMn (1d) [O][Mn](F)(F)([O])([O])[O]", "cif_p1": "data_KMnO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.94\n_cell_length_b 3.94\n_cell_length_c 3.94\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural KMnO2F\n_chemical_formula_sum 'K1 Mn1 O2 F1'\n_cell_volume 61.38\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n K K0 1 0.99 0.0 0.0 1.0\n Mn Mn1 1 0.51 0.5 0.5 1.0\n O O3 1 0.47 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n F F2 1 0.48 0.0 0.5 1.0\n", "composition": "FKMnO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nK\n0.99 0.00 0.00\nMn\n0.51 0.50 0.50\nO\n0.47 0.50 0.00\nO\n0.97 0.50 0.50\nF\n0.48 0.00 0.50", "composition_energy": 0.21799999999999997, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18691", "zmatrix": "Sr\nSc 1 3.6\nS 2 2.5 1 61\nO 1 2.4 2 43 3 -141\nO 3 2.4 1 47 4 -78", "atoms_params": {}, "local_env": "Pmm2\nSc (1a) [O][Sc]([S])([S])[O]\nS (1b) [O][Sr]S([Sr][O])([Sc])[Sc]\nO (1c) [O][Sr]O[Sr][O].[Sc].[Sc]\nO (1d) [O][Sr]O[Sr].[O].[S].[S]\nSr (1d) [O][Sr][O].[O].[O]", "cif_p1": "data_SrScSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.69\n_cell_length_b 4.69\n_cell_length_c 4.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrScSO2\n_chemical_formula_sum 'Sr1 Sc1 S1 O2'\n_cell_volume 103.48\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr1 1 0.6 0.5 0.5 1.0\n Sc Sc0 1 0.3 0.0 0.0 1.0\n S S2 1 0.13 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n", "composition": "O2SScSr", "crystal_llm_rep": "4.7 4.7 4.7\n90 90 90\nSr\n0.60 0.50 0.50\nSc\n0.30 0.00 0.00\nS\n0.13 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.09 0.50 0.50", "composition_energy": 0.6480000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18692", "zmatrix": "Mg\nIr 1 3.4\nN 1 2.0 2 54\nO 1 2.0 3 89 2 -45\nF 1 2.0 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nIr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Ir]\nF (1b) F[Mg].[Mg]\nN (1c) [Mg][N][Mg]\nO (1d) [Mg]O[Mg]\nMg (1d) [O][Mg]F.[N].[N].[O].[F]", "cif_p1": "data_MgIrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgIrNOF\n_chemical_formula_sum 'Mg1 Ir1 N1 O1 F1'\n_cell_volume 59.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n Ir Ir0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FIrMgNO", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nIr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.363, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18695", "zmatrix": "Na\nIr 1 3.4\nN 2 2.0 1 55\nO 2 2.0 1 55 3 120\nO 2 2.0 4 90 1 -45", "atoms_params": {}, "local_env": "P4/mmm\nNa (1a) [N][Na].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1c) [Ir][N][Ir]\nIr (1d) [N][Ir]([O])([O])([O])([O])[N]\nO (2e) [Ir]O[Ir]", "cif_p1": "data_NaIrNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.91\n_cell_length_b 3.91\n_cell_length_c 3.91\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaIrNO2\n_chemical_formula_sum 'Na1 Ir1 N1 O2'\n_cell_volume 59.77\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ir Ir1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "IrNNaO2", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNa\n0.00 0.00 0.00\nIr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.292, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18699", "zmatrix": "Hf\nMn 1 3.2\nO 1 2.1 2 45\nO 1 2.1 2 45 3 160\nO 1 2.2 4 81 3 -81", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [O][Mn]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Hf]O[Hf]\nHf (1b) [O][Hf]([O])([O])([O])([O])[O]\nO (2c) [O][Hf@]12O[Hf@]([Mn]1)([Mn]2)[O]", "cif_p1": "data_HfMnO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.14\n_cell_length_b 4.14\n_cell_length_c 4.14\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfMnO3\n_chemical_formula_sum 'Hf1 Mn1 O3'\n_cell_volume 70.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf1 1 0.58 0.5 0.5 1.0\n Mn Mn0 1 0.28 0.0 0.0 1.0\n O O2 1 0.49 0.0 0.5 1.0\n O O3 1 0.49 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "HfMnO3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nHf\n0.58 0.50 0.50\nMn\n0.28 0.00 0.00\nO\n0.49 0.00 0.50\nO\n0.49 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.265, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18703", "zmatrix": "Ga\nHg 1 4.0\nS 2 2.3 1 54\nO 2 2.3 3 90 1 -44\nO 2 2.3 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nGa (1a) [O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S].[S].[Ga]\nS (1b) [Hg]S[Hg]\nO (1c) [Hg]O[Hg]\nO (1d) [Hg]O[Hg]\nHg (1d) [O][Hg]([S])([S])([O])([O])[O]", "cif_p1": "data_GaHgSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.65\n_cell_length_b 4.65\n_cell_length_c 4.65\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaHgSO2\n_chemical_formula_sum 'Ga1 Hg1 S1 O2'\n_cell_volume 100.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.0 0.0 0.0 1.0\n Hg Hg1 1 0.51 0.5 0.5 1.0\n S S2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "GaHgO2S", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nGa\n0.00 0.00 0.00\nHg\n0.51 0.50 0.50\nS\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.1940000000000002, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18707", "zmatrix": "Be\nNb 1 2.9\nN 1 1.8 2 50\nN 1 1.8 2 50 3 135\nN 1 1.7 3 94 4 -94", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nN (1b) [Be][N][Be]\nBe (1b) [N][Be][N].[N].[N].[N].[N]\nN (2c) [Be][N]([Nb])([Nb])[Be]", "cif_p1": "data_BeNbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.52\n_cell_length_b 3.52\n_cell_length_c 3.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeNbN3\n_chemical_formula_sum 'Be1 Nb1 N3'\n_cell_volume 43.78\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Nb Nb0 1 0.09 0.0 0.0 1.0\n N N2 1 0.47 0.0 0.5 1.0\n N N3 1 0.47 0.5 0.0 1.0\n N N4 1 0.98 0.5 0.5 1.0\n", "composition": "BeN3Nb", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.50 0.50 0.50\nNb\n0.09 0.00 0.00\nN\n0.47 0.00 0.50\nN\n0.47 0.50 0.00\nN\n0.98 0.50 0.50", "composition_energy": 0.35100000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18708", "zmatrix": "Al\nCd 1 3.3\nN 1 1.9 2 55\nN 1 1.9 3 90 2 -45\nO 1 1.9 4 90 3 -90", "atoms_params": {}, "local_env": "P4mm\nCd (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cd]\nO (1b) [Al]O[Al]\nAl (1b) [N][Al]([O])([O])([N])([N])[N]\nN (2c) [Al][N][Al]", "cif_p1": "data_AlCdN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.83\n_cell_length_b 3.83\n_cell_length_c 3.83\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AlCdN2O\n_chemical_formula_sum 'Al1 Cd1 N2 O1'\n_cell_volume 56.39\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Al Al1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AlCdN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nAl\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.931, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18722", "zmatrix": "Mg\nRe 1 3.3\nO 1 1.9 2 55\nO 1 1.9 2 55 3 120\nO 1 1.9 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nRe (1a) [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[Re]\nO (1b) [Mg]O[Mg]\nMg (1b) [O][Mg][O].[O].[O].[O].[O]\nO (2c) [Mg]O[Mg]", "cif_p1": "data_MgReO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.75\n_cell_length_b 3.75\n_cell_length_c 3.75\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgReO3\n_chemical_formula_sum 'Mg1 Re1 O3'\n_cell_volume 52.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.5 0.5 0.5 1.0\n Re Re0 1 0.0 0.0 0.0 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "MgO3Re", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMg\n0.50 0.50 0.50\nRe\n0.00 0.00 0.00\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.357, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18726", "zmatrix": "Si\nAs 1 3.6\nS 2 2.3 1 42\nO 2 2.3 1 43 3 167\nO 2 1.7 4 108 3 108", "atoms_params": {}, "local_env": "Pmm2\nSi (1a) [S][Si][S].[O].[O].[O].[O].[O].[O]\nS (1b) [Si]S([As])([As])[Si].[O].[O]\nO (1c) [As]O[As].[O].[O].[Si].[Si]\nO (1d) O=[As]\nAs (1d) [O][As]([O])[O].[S].[S]", "cif_p1": "data_SiAsSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SiAsSO2\n_chemical_formula_sum 'Si1 As1 S1 O2'\n_cell_volume 81.11\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Si Si0 1 0.15 0.0 0.0 1.0\n As As1 1 0.57 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "AsO2SSi", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSi\n0.15 0.00 0.00\nAs\n0.57 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.8383786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18730", "zmatrix": "Mg\nW 1 3.0\nN 1 2.0 2 44\nN 1 2.0 2 44 3 169\nO 1 1.9 3 102 4 -102", "atoms_params": {}, "local_env": "P4mm\nW (1a) [N][W]([N])([N])[N]\nO (1b) [N][Mg][N].O=[Mg].[N].[N]\nMg (1b) [N][Mg][O].[N].[N].[N].[O]\nN (2c) [O][Mg][N]([Mg][O])([W])[W]", "cif_p1": "data_MgWN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.9\n_cell_length_b 3.9\n_cell_length_c 3.9\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MgWN2O\n_chemical_formula_sum 'Mg1 W1 N2 O1'\n_cell_volume 59.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mg Mg1 1 0.51 0.5 0.5 1.0\n W W0 1 0.22 0.0 0.0 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "MgN2OW", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMg\n0.51 0.50 0.50\nW\n0.22 0.00 0.00\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.376, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18732", "zmatrix": "Hf\nGe 1 3.3\nN 2 1.9 1 55\nN 2 1.9 1 55 3 120\nN 2 1.9 4 90 1 -45", "atoms_params": {}, "local_env": "Pm-3m\nHf (1a) [N][Hf]([N])([N])([N])([N])[N].[N].[N].[N].[N].[N].[N]\nGe (1b) [N][Ge]([N])([N])[N].[N].[N]\nN (3c) [Ge][N][Ge]", "cif_p1": "data_HfGeN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HfGeN3\n_chemical_formula_sum 'Hf1 Ge1 N3'\n_cell_volume 53.96\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.0 0.0 0.0 1.0\n Ge Ge1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "GeHfN3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nHf\n0.00 0.00 0.00\nGe\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.6579999999999999, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18743", "zmatrix": "Ba\nCr 1 4.4\nN 1 2.6 2 54\nO 1 2.6 3 89 2 -45\nF 1 2.6 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cr]\nF (1b) F[Ba].[Ba]\nN (1c) [Ba][N][Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[O].[F].[F]", "cif_p1": "data_BaCrNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.11\n_cell_length_b 5.11\n_cell_length_c 5.11\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaCrNOF\n_chemical_formula_sum 'Ba1 Cr1 N1 O1 F1'\n_cell_volume 133.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.51 0.5 0.5 1.0\n Cr Cr0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BaCrFNO", "crystal_llm_rep": "5.1 5.1 5.1\n90 90 90\nBa\n0.51 0.50 0.50\nCr\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.558, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18747", "zmatrix": "Y\nAg 1 3.6\nN 2 2.1 1 54\nO 2 2.1 3 89 1 -45\nF 2 2.1 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nY (1a) [N][Y]([O])([O])([O])([O])[N].[N].[N].[F].[F].[F].[F]\nF (1b) F[Ag].[Ag]\nN (1c) [Ag][N][Ag]\nO (1d) [Ag]O[Ag]\nAg (1d) [N][Ag](F)(F)([O])([O])[N]", "cif_p1": "data_YAgNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.18\n_cell_length_b 4.18\n_cell_length_c 4.18\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural YAgNOF\n_chemical_formula_sum 'Y1 Ag1 N1 O1 F1'\n_cell_volume 72.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Y Y0 1 0.0 0.0 0.0 1.0\n Ag Ag1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "AgFNOY", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nY\n0.00 0.00 0.00\nAg\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.287, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18748", "zmatrix": "Ga\nFe 1 3.0\nN 2 2.0 1 44\nN 2 2.0 1 44 3 166\nO 2 1.7 3 104 4 -103", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N].[O].[O].[O].[O]\nO (1b) [Fe]O[Fe]\nFe (1b) [N][Fe]([O])([O])([N])([N])[N]\nN (2c) [O][Fe][N]([Fe][O])([Ga])[Ga]", "cif_p1": "data_GaFeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.82\n_cell_length_b 3.82\n_cell_length_c 3.82\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaFeN2O\n_chemical_formula_sum 'Ga1 Fe1 N2 O1'\n_cell_volume 55.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.16 0.0 0.0 1.0\n Fe Fe1 1 0.5 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n O O4 1 0.94 0.5 0.5 1.0\n", "composition": "FeGaN2O", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nGa\n0.16 0.00 0.00\nFe\n0.50 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nO\n0.94 0.50 0.50", "composition_energy": 0.6260000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18750", "zmatrix": "La\nZr 1 3.4\nO 2 2.3 1 44\nO 2 2.3 1 44 3 166\nO 1 2.4 3 69 4 70", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [O][Zr]([O])([O])[O]\nO (1b) [La]O[La]([O])([O])([O])[O]\nLa (1b) [O][La]([O])([O])([O])([O])[O]\nO (2c) [O][La][La][O].[Zr]O[Zr]", "cif_p1": "data_LaZrO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.5\n_cell_length_b 4.5\n_cell_length_c 4.5\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaZrO3\n_chemical_formula_sum 'La1 Zr1 O3'\n_cell_volume 91.24\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.54 0.5 0.5 1.0\n Zr Zr0 1 0.24 0.0 0.0 1.0\n O O2 1 0.34 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "LaO3Zr", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.54 0.50 0.50\nZr\n0.24 0.00 0.00\nO\n0.34 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.266, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18755", "zmatrix": "In\nSi 1 3.3\nS 2 2.2 1 65\nO 2 2.1 1 52 3 -109\nO 2 2.5 3 68 4 88", "atoms_params": {}, "local_env": "Pmm2\nIn (1a) [S][In][S].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S]\nS (1b) [Si]S([In])([In])[Si].[O].[O].[In].[In]\nO (1c) [Si]O[Si].[In].[In]\nO (1d) [O][Si]\nSi (1d) [O][Si]([S])([S])([O])[O]", "cif_p1": "data_InSiSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.13\n_cell_length_b 4.13\n_cell_length_c 4.13\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural InSiSO2\n_chemical_formula_sum 'In1 Si1 S1 O2'\n_cell_volume 70.23\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n In In0 1 0.97 0.0 0.0 1.0\n Si Si1 1 0.61 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.59 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "InO2SSi", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nIn\n0.97 0.00 0.00\nSi\n0.61 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.59 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 1.1283786407766991, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18758", "zmatrix": "Cs\nMo 1 4.1\nS 2 2.3 1 51\nO 2 2.3 3 89 1 -39\nO 2 1.9 4 95 3 98", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) [S][Cs].[O].[O].[O].[O].[O].[O].[O].[O].[S].[S].[S]\nS (1b) [Mo]S([Cs])([Cs])[Mo]\nO (1c) [Mo]O[Mo]\nO (1d) O=[Mo]\nMo (1d) [O][Mo]([S])([S])([O])[O]", "cif_p1": "data_CsMoSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.56\n_cell_length_b 4.56\n_cell_length_c 4.56\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsMoSO2\n_chemical_formula_sum 'Cs1 Mo1 S1 O2'\n_cell_volume 94.82\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.55 0.5 0.5 1.0\n S S2 1 0.48 0.0 0.5 1.0\n O O3 1 0.51 0.5 0.0 1.0\n O O4 1 0.96 0.5 0.5 1.0\n", "composition": "CsMoO2S", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nCs\n0.00 0.00 0.00\nMo\n0.55 0.50 0.50\nS\n0.48 0.00 0.50\nO\n0.51 0.50 0.00\nO\n0.96 0.50 0.50", "composition_energy": 0.495, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18760", "zmatrix": "Fe\nAg 1 3.1\nN 1 2.0 2 53\nN 1 2.0 2 53 3 -125\nO 2 1.9 3 127 4 121", "atoms_params": {}, "local_env": "P4mm\nFe (1a) [N][Fe]([N])([N])[N]\nO (1b) [Ag]O[Ag]([N])([N])([N])[N]\nAg (1b) [N][Ag]([O])([O])([N])([N])[N]\nN (2c) [O][Ag][N]([Ag][O])([Fe])[Fe]", "cif_p1": "data_FeAgN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.97\n_cell_length_b 3.97\n_cell_length_c 3.97\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeAgN2O\n_chemical_formula_sum 'Fe1 Ag1 N2 O1'\n_cell_volume 62.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.89 0.0 0.0 1.0\n Ag Ag1 1 0.54 0.5 0.5 1.0\n N N2 1 0.92 0.0 0.5 1.0\n N N3 1 0.92 0.5 0.0 1.0\n O O4 1 0.05 0.5 0.5 1.0\n", "composition": "AgFeN2O", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nFe\n0.89 0.00 0.00\nAg\n0.54 0.50 0.50\nN\n0.92 0.00 0.50\nN\n0.92 0.50 0.00\nO\n0.05 0.50 0.50", "composition_energy": 0.247, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18763", "zmatrix": "As\nAu 1 3.2\nN 2 2.1 1 44\nO 2 2.1 1 45 3 161\nO 2 2.0 4 102 3 102", "atoms_params": {}, "local_env": "Pmm2\nAs (1a) [N][As]([O])[N].[O].[O].[O].[O].[O]\nN (1b) [O][Au][N]([Au][O])([As])[As]\nO (1c) [O][Au]O[Au][O].[As].[As]\nO (1d) [Au]O[Au]([O])([O])([N])[N]\nAu (1d) [N][Au]([O])([O])([O])([O])[N]", "cif_p1": "data_AsAuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.1\n_cell_length_b 4.1\n_cell_length_c 4.1\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsAuNO2\n_chemical_formula_sum 'As1 Au1 N1 O2'\n_cell_volume 68.9\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.16 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n O O3 1 0.4 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AsAuNO2", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nAs\n0.16 0.00 0.00\nAu\n0.51 0.50 0.50\nN\n0.40 0.00 0.50\nO\n0.40 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.5369999999999999, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18767", "zmatrix": "Na\nTa 1 3.6\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nO 2 2.1 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nNa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Na]\nTa (1b) [N][Ta]([O])([O])([N])([N])[N]\nO (1b) [Ta]O[Ta]\nN (2c) [Ta][N][Ta]", "cif_p1": "data_NaTaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.12\n_cell_length_b 4.12\n_cell_length_c 4.12\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NaTaN2O\n_chemical_formula_sum 'Na1 Ta1 N2 O1'\n_cell_volume 70.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Na Na0 1 0.0 0.0 0.0 1.0\n Ta Ta1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "N2NaOTa", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nNa\n0.00 0.00 0.00\nTa\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.309, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18770", "zmatrix": "Co\nPt 1 2.9\nN 1 2.0 2 47\nN 1 2.0 2 47 3 153\nN 2 1.8 3 112 4 -111", "atoms_params": {}, "local_env": "P4mm\nCo (1a) [N][Co]([N])([N])[N]\nPt (1b) [N][Pt]([N])([N])([N])([N])[N]\nN (1b) [Pt][N][Pt]([N])([N])([N])[N]\nN (2c) [N][Pt][N]([Pt][N])([Co])[Co]", "cif_p1": "data_CoPtN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CoPtN3\n_chemical_formula_sum 'Co1 Pt1 N3'\n_cell_volume 60.6\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Co Co0 1 0.31 0.0 0.0 1.0\n Pt Pt1 1 0.54 0.5 0.5 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n N N4 1 1.0 0.5 0.5 1.0\n", "composition": "CoN3Pt", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nCo\n0.31 0.00 0.00\nPt\n0.54 0.50 0.50\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nN\n1.00 0.50 0.50", "composition_energy": 0.30100000000000005, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18771", "zmatrix": "Re\nSb 1 3.4\nN 1 2.0 2 55\nN 1 2.0 2 55 3 120\nN 1 2.0 4 90 2 -45", "atoms_params": {}, "local_env": "Pm-3m\nSb (1a) [N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Sb]\nRe (1b) [N][Re]([N])([N])([N])([N])[N]\nN (3c) [Re][N][Re]", "cif_p1": "data_ReSbN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReSbN3\n_chemical_formula_sum 'Re1 Sb1 N3'\n_cell_volume 61.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.5 0.5 0.5 1.0\n Sb Sb0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3ReSb", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nRe\n0.50 0.50 0.50\nSb\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.722, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18773", "zmatrix": "Mn\nBe 1 2.8\nN 2 1.8 1 47\nO 2 1.8 1 47 3 148\nO 2 1.7 4 96 3 97", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N][Mn]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Be][N]([Be][O])([Mn])[Mn]\nO (1c) [Mn][Be]O[Be][Mn]\nO (1d) [Be]O[Be]\nBe (1d) [O][Be][O].[N].[N].[O].[O]", "cif_p1": "data_MnBeNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnBeNO2\n_chemical_formula_sum 'Mn1 Be1 N1 O2'\n_cell_volume 44.53\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.17 0.0 0.0 1.0\n Be Be1 1 0.5 0.5 0.5 1.0\n N N2 1 0.44 0.0 0.5 1.0\n O O3 1 0.45 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "BeMnNO2", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nMn\n0.17 0.00 0.00\nBe\n0.50 0.50 0.50\nN\n0.44 0.00 0.50\nO\n0.45 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.28700000000000003, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18777", "zmatrix": "Be\nAg 1 3.1\nN 1 1.8 2 55\nO 1 1.8 3 90 2 -45\nO 1 1.8 3 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N][Ag]([N])([N])[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Be][N][Be]\nO (1c) [Be]O[Be]\nO (1d) [Be]O[Be]\nBe (1d) [N][Be][O].[N].[O].[O].[O]", "cif_p1": "data_BeAgNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.63\n_cell_length_b 3.63\n_cell_length_c 3.63\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeAgNO2\n_chemical_formula_sum 'Be1 Ag1 N1 O2'\n_cell_volume 47.73\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n Ag Ag0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgBeNO2", "crystal_llm_rep": "3.6 3.6 3.6\n90 90 90\nBe\n0.50 0.50 0.50\nAg\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.31, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18788", "zmatrix": "Ga\nPb 1 3.2\nN 1 2.2 2 44\nN 1 2.2 2 44 3 169\nO 2 2.3 4 72 3 -73", "atoms_params": {}, "local_env": "P4mm\nGa (1a) [N][Ga]([N])[N].[N]\nPb (1b) [N][Pb]([O])([O])[N].[N].[N]\nO (1b) [Pb]O[Pb]([N])([N])[N].[N]\nN (2c) [O][Pb][N]([Pb][O])([Ga])[Ga]", "cif_p1": "data_GaPbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.33\n_cell_length_b 4.33\n_cell_length_c 4.33\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural GaPbN2O\n_chemical_formula_sum 'Ga1 Pb1 N2 O1'\n_cell_volume 81.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ga Ga0 1 0.31 0.0 0.0 1.0\n Pb Pb1 1 0.56 0.5 0.5 1.0\n N N2 1 0.4 0.0 0.5 1.0\n N N3 1 0.4 0.5 0.0 1.0\n O O4 1 0.04 0.5 0.5 1.0\n", "composition": "GaN2OPb", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nGa\n0.31 0.00 0.00\nPb\n0.56 0.50 0.50\nN\n0.40 0.00 0.50\nN\n0.40 0.50 0.00\nO\n0.04 0.50 0.50", "composition_energy": 1.276, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18791", "zmatrix": "Te\nPd 1 3.5\nN 1 2.0 2 54\nO 1 2.0 2 54 3 121\nO 1 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nPd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Pd]\nN (1b) [Te][N][Te]\nO (1c) [Te]O[Te]\nTe (1d) [O][Te][O].[N].[N].[O].[O]\nO (1d) [Te]O[Te]", "cif_p1": "data_TePdNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.99\n_cell_length_b 3.99\n_cell_length_c 3.99\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TePdNO2\n_chemical_formula_sum 'Te1 Pd1 N1 O2'\n_cell_volume 63.45\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Te Te1 1 0.51 0.5 0.5 1.0\n Pd Pd0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NO2PdTe", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTe\n0.51 0.50 0.50\nPd\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.635, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18793", "zmatrix": "Ta\nNb 1 3.5\nN 2 2.0 1 55\nO 2 2.0 1 55 3 -119\nO 2 2.0 3 89 4 89", "atoms_params": {}, "local_env": "Pmm2\nTa (1a) [N][Ta]([N])([N])[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Nb][N][Nb]\nO (1c) [Nb]O[Nb]\nNb (1d) [N][Nb]([O])([O])([O])([O])[N]\nO (1d) [Nb]O[Nb]", "cif_p1": "data_TaNbNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.04\n_cell_length_b 4.04\n_cell_length_c 4.04\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TaNbNO2\n_chemical_formula_sum 'Ta1 Nb1 N1 O2'\n_cell_volume 66.03\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ta Ta0 1 1.0 0.0 0.0 1.0\n Nb Nb1 1 0.51 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "NNbO2Ta", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTa\n1.00 0.00 0.00\nNb\n0.51 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.329, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18799", "zmatrix": "Ag\nPt 1 3.6\nS 2 2.3 1 44\nO 2 2.2 1 46 3 154\nO 2 2.0 4 102 3 106", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [S][Ag][S].[O].[O].[O].[O].[O].[O]\nS (1b) [O][Pt]S([Pt][O])([Ag])[Ag]\nO (1c) [O][Pt]O[Pt][O].[Ag].[Ag]\nPt (1d) [O][Pt]([S])([S])([O])([O])[O]\nO (1d) [Pt]O[Pt]", "cif_p1": "data_AgPtSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.37\n_cell_length_b 4.37\n_cell_length_c 4.37\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgPtSO2\n_chemical_formula_sum 'Ag1 Pt1 S1 O2'\n_cell_volume 83.55\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.11 0.0 0.0 1.0\n Pt Pt1 1 0.55 0.5 0.5 1.0\n S S2 1 0.4 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "AgO2PtS", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nAg\n0.11 0.00 0.00\nPt\n0.55 0.50 0.50\nS\n0.40 0.00 0.50\nO\n0.44 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.51, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18802", "zmatrix": "Bi\nB 1 3.2\nN 2 1.9 1 47\nO 2 1.9 1 47 3 142\nO 2 1.4 3 102 4 -102", "atoms_params": {}, "local_env": "Pmm2\nBi (1a) [N][Bi]([O])[O].[N].[N].[N].[O].[O].[O].[O].[O].[O]\nN (1b) [B][N]([Bi])([Bi])[B]\nO (1c) [B]O[B].[O].[O].[Bi].[Bi]\nO (1d) [B]=O\nB (1d) [N][B]([O])([O])[N].[O]", "cif_p1": "data_BiBNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.69\n_cell_length_b 3.69\n_cell_length_c 3.69\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BiBNO2\n_chemical_formula_sum 'Bi1 B1 N1 O2'\n_cell_volume 50.44\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Bi Bi0 1 0.06 0.0 0.0 1.0\n B B1 1 0.57 0.5 0.5 1.0\n N N2 1 0.47 0.0 0.5 1.0\n O O3 1 0.46 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "BBiNO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nBi\n0.06 0.00 0.00\nB\n0.57 0.50 0.50\nN\n0.47 0.00 0.50\nO\n0.46 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.887, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18806", "zmatrix": "Ca\nAl 1 3.4\nN 2 2.0 1 54\nN 2 2.0 1 54 3 122\nN 1 2.0 3 47 4 56", "atoms_params": {}, "local_env": "P4mm\nAl (1a) [N][Al]([N])([N])[N]\nCa (1b) [N][Ca][N].[N].[N].[N].[N]\nN (1b) [N][Ca][N][Ca].[N].[N].[N]\nN (2c) [N][Ca][N]([Ca][N])([Al])[Al]", "cif_p1": "data_CaAlN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.06\n_cell_length_b 4.06\n_cell_length_c 4.06\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaAlN3\n_chemical_formula_sum 'Ca1 Al1 N3'\n_cell_volume 66.87\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca1 1 0.67 0.5 0.5 1.0\n Al Al0 1 0.2 0.0 0.0 1.0\n N N2 1 0.2 0.0 0.5 1.0\n N N3 1 0.2 0.5 0.0 1.0\n N N4 1 0.17 0.5 0.5 1.0\n", "composition": "AlCaN3", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nCa\n0.67 0.50 0.50\nAl\n0.20 0.00 0.00\nN\n0.20 0.00 0.50\nN\n0.20 0.50 0.00\nN\n0.17 0.50 0.50", "composition_energy": 0.95, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18813", "zmatrix": "Cs\nSn 1 3.9\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nCs (1a) F[Cs].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F]\nF (1b) F[Sn].[Sn]\nN (1c) [Sn][N][Sn]\nSn (1d) [N][Sn](F)([O])[N].[O].[F]\nO (1d) [Sn]O[Sn]", "cif_p1": "data_CsSnNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.44\n_cell_length_b 4.44\n_cell_length_c 4.44\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsSnNOF\n_chemical_formula_sum 'Cs1 Sn1 N1 O1 F1'\n_cell_volume 87.68\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Sn Sn1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CsFNOSn", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nCs\n0.00 0.00 0.00\nSn\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.7910000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18828", "zmatrix": "Sc\nCd 1 3.2\nO 2 2.2 1 43\nO 2 2.2 1 43 3 174\nO 2 2.0 3 105 4 -104", "atoms_params": {}, "local_env": "P4mm\nSc (1a) [O][Sc]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Cd]O[Cd]([O])([O])([O])[O]\nCd (1b) [O][Cd]([O])([O])([O])([O])[O]\nO (2c) [O][Cd]O[Cd][O].[Sc].[Sc]", "cif_p1": "data_ScCdO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ScCdO3\n_chemical_formula_sum 'Sc1 Cd1 O3'\n_cell_volume 74.54\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sc Sc0 1 0.17 0.0 0.0 1.0\n Cd Cd1 1 0.47 0.5 0.5 1.0\n O O2 1 0.34 0.0 0.5 1.0\n O O3 1 0.34 0.5 0.0 1.0\n O O4 1 0.95 0.5 0.5 1.0\n", "composition": "CdO3Sc", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nSc\n0.17 0.00 0.00\nCd\n0.47 0.50 0.50\nO\n0.34 0.00 0.50\nO\n0.34 0.50 0.00\nO\n0.95 0.50 0.50", "composition_energy": 0.427, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18831", "zmatrix": "Cr\nSb 1 3.5\nN 2 2.0 1 55\nN 2 2.0 1 55 3 121\nO 2 2.0 3 90 4 90", "atoms_params": {}, "local_env": "P4mm\nCr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cr]\nSb (1b) [N][Sb]([O])[N].[N].[N].[O]\nO (1b) [Sb]O[Sb]\nN (2c) [Sb][N][Sb]", "cif_p1": "data_CrSbN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrSbN2O\n_chemical_formula_sum 'Cr1 Sb1 N2 O1'\n_cell_volume 63.13\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Sb Sb1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CrN2OSb", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nCr\n0.00 0.00 0.00\nSb\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6620000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18833", "zmatrix": "Hg\nMo 1 3.5\nN 2 2.0 1 54\nO 2 2.0 3 90 1 -45\nO 2 2.0 3 89 4 90", "atoms_params": {}, "local_env": "Pmm2\nHg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Hg]\nN (1b) [Mo][N][Mo]\nO (1c) [Mo]O[Mo]\nO (1d) [Mo]O[Mo]\nMo (1d) [N][Mo]([O])([O])([O])([O])[N]", "cif_p1": "data_HgMoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.02\n_cell_length_b 4.02\n_cell_length_c 4.02\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural HgMoNO2\n_chemical_formula_sum 'Hg1 Mo1 N1 O2'\n_cell_volume 65.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hg Hg0 1 0.0 0.0 0.0 1.0\n Mo Mo1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "HgMoNO2", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nHg\n0.00 0.00 0.00\nMo\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.6300000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18842", "zmatrix": "La\nCu 1 3.9\nN 1 2.3 2 54\nN 1 2.3 2 54 3 121\nO 1 2.3 4 89 3 -89", "atoms_params": {}, "local_env": "P4mm\nCu (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cu]\nO (1b) [La]O[La]\nLa (1b) [N][La]([O])([O])([N])([N])[N]\nN (2c) [La][N][La]", "cif_p1": "data_LaCuN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.52\n_cell_length_b 4.52\n_cell_length_c 4.52\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCuN2O\n_chemical_formula_sum 'La1 Cu1 N2 O1'\n_cell_volume 92.21\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Cu Cu0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuLaN2O", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nLa\n0.50 0.50 0.50\nCu\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.22000000000000003, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18846", "zmatrix": "La\nCd 1 4.2\nN 1 2.4 2 55\nO 1 2.4 3 90 2 -45\nF 1 2.4 4 89 2 -45", "atoms_params": {}, "local_env": "Pmm2\nCd (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Cd]\nF (1b) F[La].[La]\nN (1c) [La][N][La]\nO (1d) [La]O[La]\nLa (1d) [N][La](F)(F)([O])([O])[N]", "cif_p1": "data_LaCdNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.81\n_cell_length_b 4.81\n_cell_length_c 4.81\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural LaCdNOF\n_chemical_formula_sum 'La1 Cd1 N1 O1 F1'\n_cell_volume 111.62\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n La La1 1 0.5 0.5 0.5 1.0\n Cd Cd0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "CdFLaNO", "crystal_llm_rep": "4.8 4.8 4.8\n90 90 90\nLa\n0.50 0.50 0.50\nCd\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.424, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18852", "zmatrix": "Cd\nSb 1 3.4\nO 1 2.2 2 43\nO 1 2.2 2 43 3 167\nO 1 2.2 4 74 3 -75", "atoms_params": {}, "local_env": "P4mm\nSb (1a) [O][Sb]([O])[O].[O].[O].[O].[O].[O]\nO (1b) [Cd]O[Cd]([O])([O])([O])[O]\nCd (1b) [O][Cd]([O])([O])([O])([O])[O]\nO (2c) [O][Cd]O[Cd][O].[Sb].[Sb]", "cif_p1": "data_CdSbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.24\n_cell_length_b 4.24\n_cell_length_c 4.24\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CdSbO3\n_chemical_formula_sum 'Cd1 Sb1 O3'\n_cell_volume 76.16\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cd Cd1 1 0.52 0.5 0.5 1.0\n Sb Sb0 1 0.15 0.0 0.0 1.0\n O O2 1 0.38 0.0 0.5 1.0\n O O3 1 0.38 0.5 0.0 1.0\n O O4 1 0.01 0.5 0.5 1.0\n", "composition": "CdO3Sb", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCd\n0.52 0.50 0.50\nSb\n0.15 0.00 0.00\nO\n0.38 0.00 0.50\nO\n0.38 0.50 0.00\nO\n0.01 0.50 0.50", "composition_energy": 0.8570000000000002, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18858", "zmatrix": "Sr\nZr 1 3.7\nO 2 2.2 1 55\nO 2 2.2 3 90 1 -45\nF 2 2.2 4 90 1 -45", "atoms_params": {}, "local_env": "Pmm2\nSr (1a) [O][Sr][O].[O].[O].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1b) F[Zr].[Zr]\nO (1c) [Zr]O[Zr]\nZr (1d) [O][Zr](F)(F)([O])([O])[O]\nO (1d) [Zr]O[Zr]", "cif_p1": "data_SrZrO2F\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural SrZrO2F\n_chemical_formula_sum 'Sr1 Zr1 O2 F1'\n_cell_volume 79.88\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Sr Sr0 1 0.0 0.0 0.0 1.0\n Zr Zr1 1 0.5 0.5 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FO2SrZr", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nSr\n0.00 0.00 0.00\nZr\n0.50 0.50 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.474, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18859", "zmatrix": "Ti\nGe 1 3.0\nN 1 2.0 2 43\nN 1 2.0 2 43 3 178\nO 1 2.2 3 76 4 77", "atoms_params": {}, "local_env": "P4mm\nGe (1a) [N][Ge]([N])([N])[N]\nTi (1b) [N][Ti]([O])([O])([N])([N])[N]\nO (1b) [Ti]O[Ti]\nN (2c) [O][Ti][N]([Ti][O])([Ge])[Ge]", "cif_p1": "data_TiGeN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.98\n_cell_length_b 3.98\n_cell_length_c 3.98\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiGeN2O\n_chemical_formula_sum 'Ti1 Ge1 N2 O1'\n_cell_volume 63.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.58 0.5 0.5 1.0\n Ge Ge0 1 0.32 0.0 0.0 1.0\n N N2 1 0.46 0.0 0.5 1.0\n N N3 1 0.46 0.5 0.0 1.0\n O O4 1 0.02 0.5 0.5 1.0\n", "composition": "GeN2OTi", "crystal_llm_rep": "4.0 4.0 4.0\n90 90 90\nTi\n0.58 0.50 0.50\nGe\n0.32 0.00 0.00\nN\n0.46 0.00 0.50\nN\n0.46 0.50 0.00\nO\n0.02 0.50 0.50", "composition_energy": 0.5940000000000001, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18860", "zmatrix": "Hf\nHf 1 3.2\nS 2 2.5 1 51\nO 2 2.2 1 45 3 -145\nO 2 2.5 3 64 4 90", "atoms_params": {}, "local_env": "Pmm2\nHf (1a) [O][Hf]([S])([S])[O]\nS (1b) [O][Hf@]12[Hf]3[S@@]42[Hf]1[Hf@@]34[O]\nO (1c) [O][Hf]O[Hf][O].[Hf].[Hf]\nO (1d) [Hf]O[Hf]([S])[S]\nHf (1d) [O][Hf]([S])([S])([O])([O])[O]", "cif_p1": "data_Hf2SO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.49\n_cell_length_b 4.49\n_cell_length_c 4.49\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Hf2SO2\n_chemical_formula_sum 'Hf2 S1 O2'\n_cell_volume 90.63\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Hf Hf0 1 0.66 0.0 0.0 1.0\n Hf Hf1 1 0.65 0.5 0.5 1.0\n S S2 1 0.41 0.0 0.5 1.0\n O O3 1 0.65 0.5 0.0 1.0\n O O4 1 0.08 0.5 0.5 1.0\n", "composition": "Hf2O2S", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nHf\n0.66 0.00 0.00\nHf\n0.65 0.50 0.50\nS\n0.41 0.00 0.50\nO\n0.65 0.50 0.00\nO\n0.08 0.50 0.50", "composition_energy": 0.538, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18861", "zmatrix": "Ca\nHf 1 3.6\nN 2 2.1 1 54\nN 2 2.1 1 54 3 121\nO 2 2.1 3 89 4 89", "atoms_params": {}, "local_env": "P4mm\nCa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ca]\nO (1b) [Hf]O[Hf]\nHf (1b) [N][Hf]([O])([O])([N])([N])[N]\nN (2c) [Hf][N][Hf]", "cif_p1": "data_CaHfN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.19\n_cell_length_b 4.19\n_cell_length_c 4.19\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CaHfN2O\n_chemical_formula_sum 'Ca1 Hf1 N2 O1'\n_cell_volume 73.37\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ca Ca0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CaHfN2O", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nCa\n0.00 0.00 0.00\nHf\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.508, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18862", "zmatrix": "Mn\nTl 1 3.8\nN 2 2.2 1 54\nO 2 2.2 3 89 1 -45\nF 2 2.2 4 89 1 -45", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F].[Mn]\nF (1b) F[Tl].[Tl]\nN (1c) [Tl][N][Tl]\nTl (1d) [N][Tl]([O])[N].[O].[F].[F]\nO (1d) [Tl]O[Tl]", "cif_p1": "data_MnTlNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.36\n_cell_length_b 4.36\n_cell_length_c 4.36\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnTlNOF\n_chemical_formula_sum 'Mn1 Tl1 N1 O1 F1'\n_cell_volume 82.99\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.0 0.0 0.0 1.0\n Tl Tl1 1 0.51 0.5 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "FMnNOTl", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nMn\n0.00 0.00 0.00\nTl\n0.51 0.50 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.8720000000000001, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18864", "zmatrix": "Cr\nCo 1 2.9\nN 2 1.9 1 45\nO 2 1.9 1 46 3 157\nO 2 1.8 4 99 3 101", "atoms_params": {}, "local_env": "Pmm2\nCr (1a) [N][Cr]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Co][N]([Co][O])([Cr])[Cr]\nO (1c) [O][Co@]12O[Co@]([Cr]1)([Cr]2)[O]\nO (1d) [Co]O[Co]([N])[N]\nCo (1d) [N][Co]([O])([O])([O])([O])[N]", "cif_p1": "data_CrCoNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CrCoNO2\n_chemical_formula_sum 'Cr1 Co1 N1 O2'\n_cell_volume 52.07\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.18 0.0 0.0 1.0\n Co Co1 1 0.52 0.5 0.5 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 1.0 0.5 0.5 1.0\n", "composition": "CoCrNO2", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCr\n0.18 0.00 0.00\nCo\n0.52 0.50 0.50\nN\n0.42 0.00 0.50\nO\n0.44 0.50 0.00\nO\n1.00 0.50 0.50", "composition_energy": 0.218, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18866", "zmatrix": "Cr\nCr 1 3.2\nN 2 1.9 1 55\nN 2 1.9 3 90 1 -45\nO 2 1.9 1 55 3 -120", "atoms_params": {}, "local_env": "P4/mmm\nCr (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Cr]\nO (1c) [Cr]O[Cr]\nCr (1d) [N][Cr]([O])([O])([N])([N])[N]\nN (2e) [Cr][N][Cr]", "cif_p1": "data_Cr2N2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.73\n_cell_length_b 3.73\n_cell_length_c 3.73\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cr2N2O\n_chemical_formula_sum 'Cr2 N2 O1'\n_cell_volume 52.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cr Cr0 1 0.0 0.0 0.0 1.0\n Cr Cr1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "Cr2N2O", "crystal_llm_rep": "3.7 3.7 3.7\n90 90 90\nCr\n0.00 0.00 0.00\nCr\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.228, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18867", "zmatrix": "Mn\nOs 1 3.0\nN 1 1.9 2 45\nO 1 1.9 2 46 3 156\nO 1 1.7 4 98 3 102", "atoms_params": {}, "local_env": "Pmm2\nOs (1a) [N][Os]([O])([O])[N].[O].[O].[O].[O]\nN (1b) [O][Mn][N]([Mn][O])([Os])[Os]\nO (1c) [O][Mn@]12O[Mn@]([Os]1)([Os]2)[O]\nO (1d) [Mn]O[Mn]\nMn (1d) [N][Mn]([O])([O])([O])([O])[N]", "cif_p1": "data_MnOsNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.78\n_cell_length_b 3.78\n_cell_length_c 3.78\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnOsNO2\n_chemical_formula_sum 'Mn1 Os1 N1 O2'\n_cell_volume 54.02\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn1 1 0.52 0.5 0.5 1.0\n Os Os0 1 0.17 0.0 0.0 1.0\n N N2 1 0.42 0.0 0.5 1.0\n O O3 1 0.44 0.5 0.0 1.0\n O O4 1 0.98 0.5 0.5 1.0\n", "composition": "MnNO2Os", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nMn\n0.52 0.50 0.50\nOs\n0.17 0.00 0.00\nN\n0.42 0.00 0.50\nO\n0.44 0.50 0.00\nO\n0.98 0.50 0.50", "composition_energy": 0.239, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18876", "zmatrix": "Ba\nTa 1 3.9\nN 1 2.2 2 55\nN 1 2.2 3 90 2 -45\nO 1 2.2 4 90 3 -90", "atoms_params": {}, "local_env": "P4/mmm\nTa (1a) [N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[Ta]\nO (1c) [Ba]O[Ba]\nBa (1d) [N][Ba][O].[N].[N].[N].[O]\nN (2e) [Ba][N][Ba]", "cif_p1": "data_BaTaN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.45\n_cell_length_b 4.45\n_cell_length_c 4.45\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaTaN2O\n_chemical_formula_sum 'Ba1 Ta1 N2 O1'\n_cell_volume 87.92\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Ta Ta0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaN2OTa", "crystal_llm_rep": "4.4 4.4 4.4\n90 90 90\nBa\n0.50 0.50 0.50\nTa\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.643, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18878", "zmatrix": "Ti\nNb 1 3.0\nO 1 2.0 2 47\nO 1 2.0 2 47 3 -150\nO 1 1.9 3 96 4 96", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [O][Nb]([O])([O])[O].[O].[O].[O].[O]\nTi (1b) [O][Ti]([O])([O])([O])([O])[O]\nO (1b) [Ti]O[Ti]\nO (2c) [O][Ti@]12O[Ti@]([Nb]1)([Nb]2)[O]", "cif_p1": "data_TiNbO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural TiNbO3\n_chemical_formula_sum 'Ti1 Nb1 O3'\n_cell_volume 60.41\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ti Ti1 1 0.57 0.5 0.5 1.0\n Nb Nb0 1 0.88 0.0 0.0 1.0\n O O2 1 0.62 0.0 0.5 1.0\n O O3 1 0.62 0.5 0.0 1.0\n O O4 1 0.09 0.5 0.5 1.0\n", "composition": "NbO3Ti", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nTi\n0.57 0.50 0.50\nNb\n0.88 0.00 0.00\nO\n0.62 0.00 0.50\nO\n0.62 0.50 0.00\nO\n0.09 0.50 0.50", "composition_energy": 0.256, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18879", "zmatrix": "Fe\nIr 1 3.4\nS 2 2.3 1 43\nO 2 2.2 1 44 3 168\nO 2 2.0 4 103 3 106", "atoms_params": {}, "local_env": "Pmm2\nFe (1a) [O][Fe]([S])([S])[O].[O].[O].[O].[O]\nS (1b) [O][Ir]S([Ir][O])([Fe])[Fe]\nO (1c) [O][Ir]O[Ir][O].[Fe].[Fe]\nO (1d) [Ir]O[Ir]\nIr (1d) [O][Ir]([S])([S])([O])([O])[O]", "cif_p1": "data_FeIrSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.31\n_cell_length_b 4.31\n_cell_length_c 4.31\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural FeIrSO2\n_chemical_formula_sum 'Fe1 Ir1 S1 O2'\n_cell_volume 80.01\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Fe Fe0 1 0.18 0.0 0.0 1.0\n Ir Ir1 1 0.53 0.5 0.5 1.0\n S S2 1 0.38 0.0 0.5 1.0\n O O3 1 0.42 0.5 0.0 1.0\n O O4 1 0.99 0.5 0.5 1.0\n", "composition": "FeIrO2S", "crystal_llm_rep": "4.3 4.3 4.3\n90 90 90\nFe\n0.18 0.00 0.00\nIr\n0.53 0.50 0.50\nS\n0.38 0.00 0.50\nO\n0.42 0.50 0.00\nO\n0.99 0.50 0.50", "composition_energy": 0.48, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18882", "zmatrix": "Nb\nPd 1 3.2\nN 2 2.1 1 43\nN 2 2.1 1 43 3 166\nN 2 2.1 3 74 4 75", "atoms_params": {}, "local_env": "P4mm\nNb (1a) [N][Nb]([N])([N])[N].[N].[N].[N].[N]\nPd (1b) [N][Pd]([N])([N])([N])([N])[N]\nN (1b) [Pd][N][Pd]([N])([N])([N])[N]\nN (2c) [N][Pd][N]([Pd][N])([Nb])[Nb]", "cif_p1": "data_NbPdN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.95\n_cell_length_b 3.95\n_cell_length_c 3.95\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbPdN3\n_chemical_formula_sum 'Nb1 Pd1 N3'\n_cell_volume 61.56\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.14 0.0 0.0 1.0\n Pd Pd1 1 0.52 0.5 0.5 1.0\n N N2 1 0.38 0.0 0.5 1.0\n N N3 1 0.38 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "N3NbPd", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nNb\n0.14 0.00 0.00\nPd\n0.52 0.50 0.50\nN\n0.38 0.00 0.50\nN\n0.38 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.314, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18888", "zmatrix": "Zr\nMo 1 3.1\nO 2 2.0 1 47\nO 2 2.0 1 47 3 -152\nO 2 2.0 4 94 3 -94", "atoms_params": {}, "local_env": "P4mm\nZr (1a) [O][Zr]([O])([O])[O].[O].[O].[O].[O]\nO (1b) [Mo]O[Mo]([O])([O])([O])[O]\nMo (1b) [O][Mo]([O])([O])([O])([O])[O]\nO (2c) [O][Mo@]12O[Mo@]([Zr]1)([Zr]2)[O]", "cif_p1": "data_ZrMoO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.08\n_cell_length_b 4.08\n_cell_length_c 4.08\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ZrMoO3\n_chemical_formula_sum 'Zr1 Mo1 O3'\n_cell_volume 67.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Zr Zr0 1 0.84 0.0 0.0 1.0\n Mo Mo1 1 0.59 0.5 0.5 1.0\n O O2 1 0.63 0.0 0.5 1.0\n O O3 1 0.63 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "MoO3Zr", "crystal_llm_rep": "4.1 4.1 4.1\n90 90 90\nZr\n0.84 0.00 0.00\nMo\n0.59 0.50 0.50\nO\n0.63 0.00 0.50\nO\n0.63 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.305, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18890", "zmatrix": "Cs\nHf 1 3.9\nN 2 2.2 1 55\nN 2 2.2 1 55 3 120\nN 2 2.2 1 55 3 -120", "atoms_params": {}, "local_env": "Pm-3m\nCs (1a) [N][Cs].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]\nHf (1b) [N][Hf]([N])([N])([N])([N])[N]\nN (3c) [Hf][N][Hf]", "cif_p1": "data_CsHfN3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.47\n_cell_length_b 4.47\n_cell_length_c 4.47\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural CsHfN3\n_chemical_formula_sum 'Cs1 Hf1 N3'\n_cell_volume 89.09\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.0 0.0 0.0 1.0\n Hf Hf1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n N N3 1 0.5 0.5 0.0 1.0\n N N4 1 0.0 0.5 0.5 1.0\n", "composition": "CsHfN3", "crystal_llm_rep": "4.5 4.5 4.5\n90 90 90\nCs\n0.00 0.00 0.00\nHf\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nN\n0.50 0.50 0.00\nN\n0.00 0.50 0.50", "composition_energy": 0.324, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18891", "zmatrix": "Ni\nRu 1 3.0\nS 1 2.2 2 50\nO 1 2.1 2 45 3 148\nO 2 1.9 4 95 3 115", "atoms_params": {}, "local_env": "Pmm2\nNi (1a) [O][Ni]([S])([S])[O]\nS (1b) [O][Ru@]12[Ni]3[S@]42[Ni]1[Ru@@]34[O]\nO (1c) [O][Ru]1[Ni]2O[Ni]1[Ru]2[O]\nRu (1d) [O][Ru]([S])([S])([O])([O])[O]\nO (1d) [Ru]O[Ru]([S])[S]", "cif_p1": "data_NiRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.23\n_cell_length_b 4.23\n_cell_length_c 4.23\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NiRuSO2\n_chemical_formula_sum 'Ni1 Ru1 S1 O2'\n_cell_volume 75.49\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ni Ni0 1 0.41 0.0 0.0 1.0\n Ru Ru1 1 0.48 0.5 0.5 1.0\n S S2 1 0.24 0.0 0.5 1.0\n O O3 1 0.43 0.5 0.0 1.0\n O O4 1 0.92 0.5 0.5 1.0\n", "composition": "NiO2RuS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nNi\n0.41 0.00 0.00\nRu\n0.48 0.50 0.50\nS\n0.24 0.00 0.50\nO\n0.43 0.50 0.00\nO\n0.92 0.50 0.50", "composition_energy": 0.465, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18896", "zmatrix": "Mn\nRu 1 2.8\nN 1 2.0 2 47\nO 1 2.0 2 46 3 154\nO 2 1.9 4 106 3 105", "atoms_params": {}, "local_env": "Pmm2\nMn (1a) [N][Mn]([O])([O])[N]\nN (1b) [O][Ru][N]([Ru][O])([Mn])[Mn]\nO (1c) [O][Ru]1[Mn]2O[Mn]1[Ru]2[O]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]\nO (1d) [Ru]O[Ru]([O])([O])([N])[N]", "cif_p1": "data_MnRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnRuNO2\n_chemical_formula_sum 'Mn1 Ru1 N1 O2'\n_cell_volume 60.91\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.38 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.36 0.0 0.5 1.0\n O O3 1 0.36 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "MnNO2Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.38 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.36 0.00 0.50\nO\n0.36 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.258, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18898", "zmatrix": "Mn\nRh 1 2.8\nN 1 2.0 2 47\nN 1 2.0 2 47 3 153\nO 2 1.9 3 108 4 -108", "atoms_params": {}, "local_env": "P4mm\nMn (1a) [N][Mn]([N])([N])[N]\nRh (1b) [N][Rh]([O])([O])([N])([N])[N]\nO (1b) [Rh]O[Rh]([N])([N])([N])[N]\nN (2c) [O][Rh][N]([Rh][O])([Mn])[Mn]", "cif_p1": "data_MnRhN2O\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.92\n_cell_length_b 3.92\n_cell_length_c 3.92\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural MnRhN2O\n_chemical_formula_sum 'Mn1 Rh1 N2 O1'\n_cell_volume 60.42\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Mn Mn0 1 0.33 0.0 0.0 1.0\n Rh Rh1 1 0.5 0.5 0.5 1.0\n N N2 1 0.33 0.0 0.5 1.0\n N N3 1 0.33 0.5 0.0 1.0\n O O4 1 0.97 0.5 0.5 1.0\n", "composition": "MnN2ORh", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nMn\n0.33 0.00 0.00\nRh\n0.50 0.50 0.50\nN\n0.33 0.00 0.50\nN\n0.33 0.50 0.00\nO\n0.97 0.50 0.50", "composition_energy": 0.264, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18901", "zmatrix": "Ag\nRu 1 3.4\nN 2 2.0 1 55\nO 2 2.0 3 90 1 -45\nO 2 2.0 4 90 3 -90", "atoms_params": {}, "local_env": "Pmm2\nAg (1a) [N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[Ag]\nN (1b) [Ru][N][Ru]\nO (1c) [Ru]O[Ru]\nRu (1d) [N][Ru]([O])([O])([O])([O])[N]\nO (1d) [Ru]O[Ru]", "cif_p1": "data_AgRuNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.93\n_cell_length_b 3.93\n_cell_length_c 3.93\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AgRuNO2\n_chemical_formula_sum 'Ag1 Ru1 N1 O2'\n_cell_volume 60.7\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ag Ag0 1 0.0 0.0 0.0 1.0\n Ru Ru1 1 0.5 0.5 0.5 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AgNO2Ru", "crystal_llm_rep": "3.9 3.9 3.9\n90 90 90\nAg\n0.00 0.00 0.00\nRu\n0.50 0.50 0.50\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.281, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18903", "zmatrix": "Be\nB 1 3.1\nN 1 1.8 2 55\nO 1 1.8 3 90 2 -45\nF 1 1.8 4 90 3 -90", "atoms_params": {}, "local_env": "Pmmm\nB (1a) [B].[N].[N].[N].[N].[O].[O].[O].[O].[F].[F].[F].[F]\nF (1d) [Be]F.[Be]\nN (1f) [Be][N][Be]\nO (1g) [Be]O[Be]\nBe (1h) [N][Be][O].[N].[O].[F].[F]", "cif_p1": "data_BeBNOF\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.54\n_cell_length_b 3.54\n_cell_length_c 3.54\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BeBNOF\n_chemical_formula_sum 'Be1 B1 N1 O1 F1'\n_cell_volume 44.34\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Be Be1 1 0.5 0.5 0.5 1.0\n B B0 1 0.0 0.0 0.0 1.0\n N N3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n F F2 1 0.5 0.0 0.5 1.0\n", "composition": "BBeFNO", "crystal_llm_rep": "3.5 3.5 3.5\n90 90 90\nBe\n0.50 0.50 0.50\nB\n0.00 0.00 0.00\nN\n0.50 0.50 0.00\nO\n0.00 0.50 0.50\nF\n0.50 0.00 0.50", "composition_energy": 0.444, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18907", "zmatrix": "Re\nRu 1 3.0\nS 1 2.4 2 52\nO 1 2.1 2 45 3 -140\nO 1 2.4 3 64 4 89", "atoms_params": {}, "local_env": "Pmm2\nRu (1a) [O][Ru]([S])([S])[O]\nS (1b) [O][Re@]12[Ru]3[S@@]42[Ru]1[Re@@]34[O]\nO (1c) [O][Re@]12O[Re@]([Ru]1)([Ru]2)[O]\nRe (1d) [O][Re]([S])([S])([O])([O])[O]\nO (1d) [Re]O[Re]([S])[S]", "cif_p1": "data_ReRuSO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.21\n_cell_length_b 4.21\n_cell_length_c 4.21\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural ReRuSO2\n_chemical_formula_sum 'Re1 Ru1 S1 O2'\n_cell_volume 74.58\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Re Re1 1 0.67 0.5 0.5 1.0\n Ru Ru0 1 0.7 0.0 0.0 1.0\n S S2 1 0.42 0.0 0.5 1.0\n O O3 1 0.66 0.5 0.0 1.0\n O O4 1 0.1 0.5 0.5 1.0\n", "composition": "O2ReRuS", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nRe\n0.67 0.50 0.50\nRu\n0.70 0.00 0.00\nS\n0.42 0.00 0.50\nO\n0.66 0.50 0.00\nO\n0.10 0.50 0.50", "composition_energy": 0.516, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18909", "zmatrix": "As\nAu 1 3.2\nO 2 2.1 1 45\nO 2 2.1 1 45 3 161\nO 2 2.1 4 79 3 -79", "atoms_params": {}, "local_env": "P4mm\nAs (1a) [O][As]([O])[O].[O].[O].[O].[O].[O]\nO (1b) [Au]O[Au]([O])([O])([O])[O]\nAu (1b) [O][Au]([O])([O])([O])([O])[O]\nO (2c) [O][Au]O[Au][O].[As].[As]", "cif_p1": "data_AsAuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.16\n_cell_length_b 4.16\n_cell_length_c 4.16\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural AsAuO3\n_chemical_formula_sum 'As1 Au1 O3'\n_cell_volume 72.05\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n As As0 1 0.18 0.0 0.0 1.0\n Au Au1 1 0.51 0.5 0.5 1.0\n O O2 1 0.41 0.0 0.5 1.0\n O O3 1 0.41 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "AsAuO3", "crystal_llm_rep": "4.2 4.2 4.2\n90 90 90\nAs\n0.18 0.00 0.00\nAu\n0.51 0.50 0.50\nO\n0.41 0.00 0.50\nO\n0.41 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.528, "geometry_energy": 1.0}, {"mbid": "mb-perovskites-18917", "zmatrix": "Nb\nCu 1 3.3\nO 2 1.9 1 55\nO 2 1.9 3 90 1 -45\nO 2 1.9 1 55 4 120", "atoms_params": {}, "local_env": "Pm-3m\nCu (1a) [O][Cu]([O])([O])([O])([O])[O]\nNb (1b) [O][Nb]([O])([O])([O])([O])[O].[O].[O].[O].[O].[O].[O]\nO (3d) [Cu]O[Cu]", "cif_p1": "data_NbCuO3\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 3.76\n_cell_length_b 3.76\n_cell_length_c 3.76\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural NbCuO3\n_chemical_formula_sum 'Nb1 Cu1 O3'\n_cell_volume 53.08\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Nb Nb0 1 0.0 0.0 0.0 1.0\n Cu Cu1 1 0.5 0.5 0.5 1.0\n O O2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "CuNbO3", "crystal_llm_rep": "3.8 3.8 3.8\n90 90 90\nNb\n0.00 0.00 0.00\nCu\n0.50 0.50 0.50\nO\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.244, "geometry_energy": 0.8}, {"mbid": "mb-perovskites-18925", "zmatrix": "Ba\nLi 1 4.0\nN 1 2.3 2 55\nO 1 2.3 3 90 2 -45\nO 1 2.3 3 90 2 45", "atoms_params": {}, "local_env": "Pmm2\nLi (1a) [Li].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O]\nN (1b) [Ba][N][Ba]\nO (1c) [Ba]O[Ba]\nO (1d) [Ba]O[Ba]\nBa (1d) [O][Ba][O].[N].[N].[O].[O]", "cif_p1": "data_BaLiNO2\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 4.61\n_cell_length_b 4.61\n_cell_length_c 4.61\n_cell_angle_alpha 90.0\n_cell_angle_beta 90.0\n_cell_angle_gamma 90.0\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural BaLiNO2\n_chemical_formula_sum 'Ba1 Li1 N1 O2'\n_cell_volume 97.76\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Ba Ba1 1 0.5 0.5 0.5 1.0\n Li Li0 1 0.0 0.0 0.0 1.0\n N N2 1 0.5 0.0 0.5 1.0\n O O3 1 0.5 0.5 0.0 1.0\n O O4 1 0.0 0.5 0.5 1.0\n", "composition": "BaLiNO2", "crystal_llm_rep": "4.6 4.6 4.6\n90 90 90\nBa\n0.50 0.50 0.50\nLi\n0.00 0.00 0.00\nN\n0.50 0.00 0.50\nO\n0.50 0.50 0.00\nO\n0.00 0.50 0.50", "composition_energy": 0.5780000000000001, "geometry_energy": 0.8}] \ No newline at end of file diff --git a/src/.DS_Store b/src/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..019f9fc24fa4b1f0e521072c3db28cf0bbf53cca GIT binary patch literal 6148 zcmeHK!EVz)5S>jzkqyUfhr#xDrGUfPzf|Sh(IOaTKH|l79ex zg%99A_#Jq&yQxy8T&oDpShH_DJF{LtuXa5|qxx=I$6vnNoJ#eC6g?j z6|L59RjJkCr{a2-J-Xbi){<+ACKqsK%Gp=JwDW^|l+`_&g<|lGCiCK>&C=3V# z!obcm;5Wlyf9Gc^6BGu7f%|5F_XiDSj69YO?bdF{eG7kMllx^z;$_)z}I%2z1LJ{{w08%`>6D6KFc4BTdbYd=WH=l|uu z>wg<0jW8e#{GSY{T7S^*;obb%y7iWP)@tYnC=17x4sTLm*rOP+d=x*1T7h4)0gODB S4&i~wkAS5?8e!mG8TbpeV`K6F literal 0 HcmV?d00001